ccViz

#!/bin/sh

XSLTPROC=/usr/bin/xsltproc
MKTEMP=/usr/bin/mktemp
if [ ! -x $XSLTPROC ]; then
  echo "Error: could not find xsltproc"
  exit 1
elif [ ! -x $MKTEMP ]; then
  echo "Error: could not find mktemp"
  exit 1
elif [ $# -ne 1 ]; then
  echo "Error: need exactly one argument"
  exit 1
fi
TMPXSLTDIR=
trap 'rm -rf $TMPXSLTDIR; exit' 0 1 2 3 15
TMPXSLTDIR=$(mktemp -d)
cat > $TMPXSLTDIR/finishXML.py << "EOF"
#!/usr/bin/env python

import sys
from xml.parsers import expat

def finishXMLFile(filename):
    """
This function will read in a file which is a truncated well-formed XML file,
and fix it up at the end so that it is well-formed. 

What it does *not* do:
1) Cope with ill-formed files (ie files that could not be transformed into
   a well-formed file simply by appending characters)
2) Make any guarantees of the validitiy of the output file.

Known bugs:
1) If the file hasn't got a root element - or the root element opening
   tag is incomplete - this will not create one, so the result will
   be ill-formed. Probably this should throw an exception.
2) I think it's possible that where the file is Unicode, and the
   truncation happens halfway through a Unicode character, that the
   result will not be well-formed.
3) No checking is made that the input file is actually correct in its
   nearly-well-formedness.

Warning: this *overwrites* the file which is given to it (Done this
         way to save space since I am dealing with several-hundred
         megabyte files ...
"""

    tagStack = []
    def start(name, attributes): tagStack.append(name)
    def end(name): tagStack.pop()

    p = expat.ParserCreate()
    p.StartElementHandler = start
    p.EndElementHandler = end

    e = None
    fIn = open(filename,'r+')
    try:
        p.ParseFile(fIn)
    except expat.ExpatError, e:
        pass

    if not e: return

    fIn.seek(0, 0)

    for i in range(e.lineno-1): fIn.readline()
    lastLine = fIn.readline()

    fIn.seek(-len(lastLine), 1)
    fIn.truncate()

    lastLine = lastLine.rstrip() # for some reason python appends a newline
    if e.message.startswith("no element found"):
        # We're in a text section, carry on
        pass
    elif e.message.startswith("unclosed token"):
        # throw away the final token and finish
        lastLine = lastLine[:e.offset]
    elif e.message.startswith("unclosed CDATA section"):
        lastLine = lastLine + u']]>'
    elif e.message.startswith("not well-formed (invalid token)"):
        # We need to worry about where we are. These
        # are the possibilities
        if (lastLine[-1] == u'/'):
            # We have "<tagName /"
            lastLine = lastLine + u'>'
        elif (lastLine[-1] == u'<'):
            # We have simply "<"
            lastLine = lastLine[:-1]
        elif (lastLine[-1] == u'<'): 
            # We have "</t" with offset before the "<"
            lastLine = lastLine[:e.offset]
        elif (lastLine[-1] == u'!'):
            # We have "<!"
            lastLine = lastLine[:-2]
        elif (lastLine[-1] == u'-'):
             if (lastLine[-3:] == u'<!-'):
                 lastLine = lastLine[:-3]
             elif (lastLine[-4:] == u'<!--'):
                 lastLine = lastLine[:-4]
             else:
                 # We have "<!-- blah --"
                 lastLine = lastLine + u'>'
        elif (lastLine[-1] == u"A"):
            # We have "<![CDATA"
            lastLine = lastLine[:-8]
        elif (lastLine[-1] == u"?"):
            # We have "<?"
            lastLine = lastLine[:-2]

    fIn.write(lastLine)

    tagStack.reverse()
    for tag in tagStack:
       fIn.write("</"+tag+">")
    fIn.close()

if __name__ == '__main__':
    finishXMLFile(sys.argv[1])
EOF
cat > $TMPXSLTDIR/array.xsl << "EOF"
<?xml version="1.0"?>
<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:str="http://exslt.org/strings"
        xmlns="http://www.w3.org/1999/xhtml"
        xmlns:cml="http://www.xml-cml.org/schema"
        extension-element-prefixes="str">

  <xsl:import href="loop.xsl"/>

  <xsl:template match="cml:kpoint" mode="eigen">
    <div><i><xsl:text>k</xsl:text></i><xsl:text>-point at: (</xsl:text>
    <xsl:for-each select="str:tokenize(@coords)">
      <xsl:value-of select="format-number(., '0.0000')"/>
      <xsl:if test="position()!=last()">
	<xsl:text>,</xsl:text>
      </xsl:if>
    </xsl:for-each>
    <xsl:text>) with weight </xsl:text><xsl:value-of select="@weight"/></div>
  </xsl:template>

  <xsl:template match="cml:property" mode="eigen">
    <table><tr>
      <xsl:call-template name="rows-for-loop">
	<xsl:with-param name="i" select="1"/>
	<xsl:with-param name="increment" select="1"/>
	<xsl:with-param name="testValue" select="ceiling(cml:array/@size div 8)"/>
	<xsl:with-param name="innerTestValue" select="8"/>
	<xsl:with-param name="outputString" select="concat(normalize-space(cml:array/text()),' ')"/>
      </xsl:call-template>
      </tr></table>
  </xsl:template>

  <xsl:template match="cml:array">
    <xsl:variable name="delimiter">
      <xsl:choose>
        <xsl:when test="@delimiter">
          <xsl:value-of select="@delimiter"/>
        </xsl:when>
        <xsl:otherwise>
          <xsl:value-of select="' '"/>
        </xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <p><br/></p>
    <table class="prop2">
      <tr>
        <xsl:for-each select="str:tokenize(text(),$delimiter)">
	  <td>
	    <xsl:choose>
              <xsl:when test="ceiling(.) = floor(.) and not(contains(.,'.'))">
	        <xsl:value-of select="."/>
	      </xsl:when>
	      <xsl:when test="string(number(.)) != 'NaN'">
	        <xsl:value-of select="format-number(., '0.0000')"/>
	      </xsl:when>
	      <xsl:otherwise>
	        <xsl:value-of select="."/>
              </xsl:otherwise>
            </xsl:choose>	        
	  </td>
        </xsl:for-each>
      </tr>
    </table>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/averageVolume.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0"
   xmlns:cml="http://www.xml-cml.org/schema"
   xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
   xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
   xmlns:g="http://www.uszla.me.uk/xsl/1.0/graph"
   extension-element-prefixes="tohw"
>

<xsl:import href="graphfuncs.xsl"/>

<xsl:output method="xml"/>

<xsl:param name="fileList"/>

<xsl:template match="/">
  <g:graphSet>
    <g:pointList>
      <xsl:apply-templates select="*"/>
    </g:pointList>
  </g:graphSet>
</xsl:template>

<xsl:template match="file">
  <xsl:element name="point" namespace="http://www.uszla.me.uk/xsl/1.0/graph">
    <xsl:attribute name="x">
      <xsl:value-of select="document(.)//cml:parameterList[@title='control parameters']/cml:parameter[@dictRef='dl_poly:pressure']/cml:scalar"/>
    </xsl:attribute>
    <xsl:attribute name="y">
      <xsl:value-of select="sum(document(.)//cml:step/cml:propertyList[@title='instantaneous']/cml:property[@dictRef='dl_poly:volume']/cml:scalar) div count(document(.)//cml:step/cml:propertyList[@title='instantaneous']/cml:property[@dictRef='dl_poly:volume']/cml:scalar)"/>
    </xsl:attribute>
  </xsl:element>
</xsl:template>


</xsl:stylesheet>

EOF
cat > $TMPXSLTDIR/bandList.xsl << "EOF"
<!--===================== BANDS =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:str="http://exslt.org/strings"
        xmlns="http://www.w3.org/1999/xhtml"
        xmlns:cml="http://www.xml-cml.org/schema"
        extension-element-prefixes="str">
	
<!-- bandList -->
  <xsl:template match="cml:bandList">
    <xsl:if test="title"><H3><xsl:value-of select="@title"/></H3></xsl:if>
<!--    <H3>Eigenvalues</H3>  -->
    <table>
      <xsl:apply-templates select="cml:band"/>
    </table>
  </xsl:template>
  
<!-- band -->
  <xsl:template match="cml:band">
    <xsl:param name="mouseoverString">
      <xsl:for-each select="str:tokenize(@kpoint,' ')">
        <xsl:value-of select="format-number(., '0.000')"/>
      </xsl:for-each>
      <xsl:text> (</xsl:text>
      <xsl:value-of select="format-number(@weight, '0.000')"/>
      <xsl:text>)</xsl:text>
    </xsl:param>

    <tr>
      <th align="left">
	<span>
	  <xsl:attribute name="title">
	    <xsl:value-of select="$mouseoverString"/>
	  </xsl:attribute>
	  <i>k</i>-point
	  <xsl:value-of select="position()"/>
	</span>
      </th>
    </tr>
    <tr>
      <td>
        <table>
	<xsl:for-each select="str:tokenize(normalize-space(.), ' ')">
	  <xsl:if test="(position()-1) mod 10 = 0">
           <xsl:variable name="pos" select="position()"/>
           <tr>
            <td class="eigen"><xsl:value-of select="../token[$pos+0]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+1]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+2]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+3]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+4]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+5]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+6]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+7]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+8]"/></td>
            <td class="eigen"><xsl:value-of select="../token[$pos+9]"/></td>
          </tr>
         </xsl:if>
	</xsl:for-each>
        </table>
      </td>
    </tr>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dict2frag.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl cml"
        >

  <xsl:template name="addDict">
    <xsl:variable name="unique-dictRefs" select="//cml:*[@dictRef and (generate-id(.)=generate-id(key('dictRef-keys',  concat(namespace::*[name()=substring-before(../@dictRef,':')], '#', substring-after(@dictRef, ':')))[1]))]"/>
    <!-- Muenchian grouping -->

    <xsl:for-each select="$unique-dictRefs">
      <xsl:sort select="translate(substring-after(@dictRef, ':'), 'abcdefghijklmnopqrstuvwxyz','ABCDEFGHIJKLMNOPQRSTUVWXYZ')"/>
      <xsl:variable name="dictRef" select="@dictRef"/>
      <xsl:variable name="dictURI"
		    select="namespace::*[name()=substring-before($dictRef,':')]"/>
      <xsl:variable name="dictEntry" select="substring-after($dictRef, ':')"/>
      <xsl:choose>
	<xsl:when test="$dictURI!='' and document('dictionaries.xml')//cml:dictionary[@namespace=$dictURI]/cml:entry[@id=$dictEntry]">
	  <xsl:apply-templates select="document('dictionaries.xml')//cml:dictionary[@namespace=$dictURI]/cml:entry[@id=$dictEntry]"/> 
	</xsl:when>
	<xsl:otherwise>
	  <xsl:call-template name="empty-entry">
	    <xsl:with-param name="id" select="$dictEntry"/>
	  </xsl:call-template>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:for-each>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dict2html.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:stm="http://www.xml-cml.org/schema/stmml"
        xmlns="http://www.w3.org/1999/xhtml"
        >

  <xsl:import href="dictcommon.xsl"/>

  <xsl:output method="xml" version="1.0" encoding="UTF-8" 
    omit-xml-declaration="no" standalone="yes"
    doctype-public="-//W3C//DTD XHTML 1.0 Strict//EN"
    doctype-system="http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"
    indent="yes" media-type="application/xhtml+xml"/>

  <xsl:template match="/">
    <html>
      <head>
	<title><xsl:value-of select="/stm:dictionary/@title"/></title>
      </head>
    <body>
      <h1><xsl:value-of select="/stm:dictionary/@title"/></h1>
      <hr></hr>
      <xsl:apply-templates select="/stm:dictionary/stm:entry">
	<!-- need translate below to prevent separating upper & lower case entries -->
        <xsl:sort data-type="text" order="ascending" 
		  select="translate(@term,'abcdefghijklmnopqrstuvwxyz','ABCDEFGHIJKLMNOPQRSTUVWXYZ')"/>
      </xsl:apply-templates>
    </body>
  </html>
</xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dict2xsl.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:stm="http://www.xml-cml.org/schema/stmml"
        xmlns="http://www.w3.org/1999/xhtml"
        >

  <xsl:import href="dictcommon.xsl"/>

  <xsl:output method="xml" version="1.0" encoding="UTF-8" 
    omit-xml-declaration="no" standalone="yes"
    indent="yes" media-type="text/xsl"/>

  <xsl:template match="/">
    <xsl:element name="xsl:stylesheet" namespace="http://www.w3.org/1999/XSL/Transform">
      <xsl:attribute name="version">1.0</xsl:attribute>
 <!--      <xsl:attribute name="xmlns">http://www.w3.org/1999/xhtml</xsl:attribute> -->
      <xsl:element name="xsl:template" namespace="http://www.w3.org/1999/XSL/Transform">
	<xsl:attribute name="name">addDict</xsl:attribute>
	<xsl:apply-templates select="//stm:entry">
	  <!-- need translate below to prevent separating upper & lower case entries -->
	  <xsl:sort data-type="text" order="ascending" 
		    select="translate(@term,'abcdefghijklmnopqrstuvwxyz','ABCDEFGHIJKLMNOPQRSTUVWXYZ')"/>
	</xsl:apply-templates>
      </xsl:element>
    </xsl:element>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dictcommon.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl cml"
        >

  <!-- For each entry in the dictionary -->
  <xsl:template match="cml:entry">
    <div class="dictAnchor">
      <a>
	<xsl:attribute name="name">
	  <xsl:value-of select="@id"/>
	</xsl:attribute>
      </a>
    </div>
    <div class="dictEntry">
      <xsl:choose>
	<xsl:when test="@term and @term!=''">
	  <xsl:value-of select="@term"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="@id"/>
	</xsl:otherwise>
    </xsl:choose>
    <xsl:text>:</xsl:text></div>
    <xsl:if test="cml:definition">
      <xsl:choose>
	<xsl:when test="//text()='definition to be supplied'">
	  <p><font color="blue"><xsl:value-of select="cml:definition"/></font></p>
	</xsl:when>
	<xsl:otherwise>
	  <div class="dictDefinition"><xsl:value-of select="cml:definition"/></div>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:if>
    <xsl:if test="cml:description">
      <xsl:copy-of select="cml:description/node()"/>
    </xsl:if>
    <hr/>
  </xsl:template>

  <!-- An empty entry -->
  
  <xsl:template name="empty-entry">
    <xsl:param name="id"/>
    <div class="dictAnchor">
      <a name="{$id}"/>
    </div>
    <div class="dictEntry">
      <xsl:value-of select="$id"/>
    <xsl:text>:</xsl:text></div>
    <p><font color="blue">definition to be supplied</font></p>
    <hr/>
  </xsl:template>
  
  <!-- for each description just copy everything -->
  <!-- REM do the same for MathML stuff          -->
<!--  <xsl:template match="stm:description/@*|node()">
    <xsl:copy>
      <xsl:apply-templates select="@*|node()"/>
    </xsl:copy>
  </xsl:template> -->


  
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dictionary.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl cml"
	>


  <xsl:template name="empty-entry-link">
    <xsl:param name="id"/>
    <span class="dictRef dotted">
      <xsl:attribute name="onmouseover">window.location.href='#<xsl:value-of select="$id"/>';</xsl:attribute>
      <xsl:value-of select="$id"/>
    </span>
  </xsl:template>
  

  <xsl:template name="get.dictionary.reference.html">
    <xsl:param name="dictRef"/>
    <xsl:param name="title"/>
    <xsl:choose>
      <xsl:when test="$dictRef">
	<xsl:variable name="dictURI"
		      select="namespace::*[name()=substring-before($dictRef,':')]"/>
	<xsl:variable name="dictEntry" select="substring-after(@dictRef, ':')"/>
	<xsl:choose>
	  <xsl:when test="document('dictionaries.xml')//cml:dictionary[@namespace=$dictURI]/cml:entry[@id=$dictEntry]">
	    <xsl:apply-templates select="document('dictionaries.xml')//cml:dictionary[@namespace=$dictURI]/cml:entry[@id=$dictEntry]" mode="htmlOutput">
	      <xsl:with-param name="title" select="$title"/>
	    </xsl:apply-templates>
	  </xsl:when>
	  <xsl:otherwise>
	    <xsl:call-template name="empty-entry-link">
	      <xsl:with-param name="id" select="$dictEntry"/>
	    </xsl:call-template>
	  </xsl:otherwise>
	</xsl:choose>
      </xsl:when>
      <xsl:when test="not($dictRef) and $title">
	<span class="dictRef">
	  <xsl:value-of select="$title"/>
	</span>
      </xsl:when>
    </xsl:choose>
  </xsl:template>
    
   <xsl:template match="cml:entry" mode="htmlOutput">
    <xsl:param name="title"/>
    <xsl:variable name="dictTitle">
      <xsl:choose>
	<xsl:when test="$title">
	  <xsl:value-of select="$title"/>
	</xsl:when>
	<xsl:when test="@term">
	  <xsl:value-of select="@term"/>             <!-- 2nd otherwise use @term -->
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="@id"/>            <!-- 3rd failing that use @dictRef -->
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>  
    <span class="dictRef dotted">
      <xsl:attribute name="onmouseover">window.location.href='#<xsl:value-of select="@id"/>';</xsl:attribute>
      <xsl:value-of select="$dictTitle"/>
    </span>
  </xsl:template>

<!-- GRAPH -->
  <!-- GET DICTIONARY REFERENCE FOR USE WITHIN THE GRAPH OUTPUT -->	
  <xsl:template name="get.dictionary.reference.graph">
    <!-- if dictionary reference is given try to resolve it -->
    <xsl:param name="dictRef"/>
    <xsl:choose>
      <xsl:when test="$dictRef">
	<xsl:call-template name="resolve.dictionary.id.graph">
	  <xsl:with-param name="dictionary" 
	     select="document(concat(substring-before($dictRef, ':'), 'Dict.xml'))"/>
	  <xsl:with-param name="entry" select="substring-after($dictRef, ':')"/>
	</xsl:call-template>
      </xsl:when>
      <!-- else try to use the title attribute and flag a warning -->
      <xsl:when test="@title">
	<xsl:text>No dictionary reference given</xsl:text>
      </xsl:when>
      <!-- otherwise just write 'unknown' and flag a warning -->
      <xsl:otherwise>
	<xsl:text>No dictionary reference or title given</xsl:text>
      </xsl:otherwise>
    </xsl:choose>
  </xsl:template>
  
  
  <!-- RESOLVE DICTIONARY ID FOR THE GRAPH OUTPUT-->	
  <xsl:template name="resolve.dictionary.id.graph">
    <xsl:param name="dictionary"/>
    <xsl:param name="entry"/>
    <xsl:choose>
      
      <!-- If dictionary exists use it-->  
      <xsl:when test="$dictionary/dictionary">

        <!-- If entry found then use it -->
	<xsl:if test="$dictionary/dictionary/entry[@id =  $entry]">
	  <xsl:apply-templates select="$dictionary/dictionary/entry[@id =  $entry]" mode="graphOutput">
	    <xsl:with-param name="entry" select="$entry"/>
	  </xsl:apply-templates>
	</xsl:if>
	
	<!--  If entry NOT found then use entry name and flag a warning  -->
	<xsl:if test="not($dictionary/dictionary/entry[@id =  $entry])">
	  <xsl:text>Entry </xsl:text><xsl:value-of select="$entry"/>
	  <xsl:text> not found in the dictionary</xsl:text>
	</xsl:if>
      </xsl:when>
      
      <!-- If dictionary does NOT exist use entry name and flag a warning -->  
      <xsl:otherwise>
	<xsl:value-of select="$dictionary"/><xsl:text> dictionary not found.</xsl:text>
      </xsl:otherwise>
    </xsl:choose>
  </xsl:template>


  <!-- GET DICTIONARY ENTRY FOR GRAPH OUTPUT -->
  <xsl:template match="entry" mode="graphOutput">
    <xsl:param name="entry"/>

    <xsl:value-of select="definition"/>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/display.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl"
        >

<!-- JS/CSS includes -->
<xsl:import href="header.xsl"/>

<!-- CML -->
<xsl:import href="structure.xsl"/>
<xsl:import href="dictionary.xsl"/>
<xsl:import href="metadata.xsl"/>
<xsl:import href="parameter.xsl"/>
<xsl:import href="property.xsl"/>
<xsl:import href="bandList.xsl"/>
<xsl:import href="formula.xsl"/>
<xsl:import href="units.xsl"/>

<!-- CMLComp -->
<xsl:import href="module.xsl"/>
<xsl:import href="plottable.xsl"/>
<xsl:import href="lattice.xsl"/>

<!-- STMML -->
<xsl:import href="scalar.xsl"/>
<xsl:import href="array.xsl"/> 
<xsl:import href="matrix.xsl"/>
<xsl:import href="table.xsl"/>

<!-- Dictionary -->
<xsl:import href="dict2frag.xsl"/>
<xsl:import href="dictcommon.xsl"/>

<!-- Special templates -->
<xsl:import href="summary.xsl"/>
<xsl:import href="rdf.xsl"/>

<xsl:strip-space elements="*"/>

<xsl:key name="dictRef-keys" match="//cml:*[@dictRef]"
  use="concat(namespace::*[name()=substring-before(../@dictRef,':')], '#', substring-after(@dictRef, ':'))"/>

<xsl:template match="text()"/>
<xsl:template match="text()" mode="jmol"/>
<xsl:template match="text()" mode="structure"/>

<!-- Global Variable holding the program name -->
<xsl:param name="prog">
  <xsl:choose>
    <xsl:when test="/cml:cml/cml:metadataList/cml:metadata[@name='eMinerals:Program']">
      <xsl:value-of select="/cml:cml/cml:metadataList/cml:metadata[@name='eMinerals:Program']/@content"/>
    </xsl:when>
    <xsl:when test="/cml:cml/cml:metadataList/cml:metadata[@name='siesta:Program']">
      <xsl:value-of select="/cml:cml/cml:metadataList/cml:metadata[@name='siesta:Program']/@content"/>
    </xsl:when>
    <xsl:when test="/cml:cml/cml:metadataList/cml:metadata[@name='dl_poly:Program']">
      <xsl:value-of select="/cml:cml/cml:metadataList/cml:metadata[@name='dl_poly:Program']/@content"/>
    </xsl:when>
    <xsl:when test="contains(/cml:cml/cml:metadataList/cml:metadata[@name='dc:identifier']/@content,'DL_POLY')">
      <xsl:text>DL_POLY</xsl:text>
    </xsl:when>
    <xsl:when test="/cml:cml/cml:metadataList/cml:metadata[@name='dc:creator']">
      <xsl:value-of select="/cml:cml/cml:metadataList/cml:metadata[@name='dc:creator']/@content"/>
    </xsl:when>
    <xsl:otherwise>
      <xsl:text>Program</xsl:text>
    </xsl:otherwise>
  </xsl:choose>
</xsl:param>

<!-- Global variable - do we want jmol output or not? -->
  <xsl:param name="Jmol">
    <xsl:value-of select="boolean(//cml:molecule)"/>
  </xsl:param>

<!-- Global variable - how many steps do we want? -->
  <xsl:param name="stepinterval">
    <xsl:choose>
      <xsl:when test="count(cml:cml/cml:module[@role='step']) &gt; 100">
         10
      </xsl:when>
      <xsl:otherwise>
         1
      </xsl:otherwise>
    </xsl:choose>
  </xsl:param>


  <xsl:output method="xml" version="1.0" encoding="UTF-8" 
    omit-xml-declaration="no" standalone="yes"
    doctype-public="-//W3C//DTD XHTML 1.0 Strict//EN"
    doctype-system="http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"
    indent="no" media-type="application/xhtml+xml"/>


<!-- MAIN TEMPLATE -->
  <xsl:template match="/">
    <html>
      <xsl:call-template name="head"/>

      <body>
        <xsl:if test="$Jmol!='false'">
         <xsl:attribute name="onload">
           <xsl:text>jmolInitialize(" https://data.eminerals.org/ccViz/jmol/", true);</xsl:text>
         </xsl:attribute>
        </xsl:if>
 
        <div id="head"><div class="bigTitle">
           <xsl:value-of select="$prog"/>
           <xsl:text> Output</xsl:text>
        </div></div>

<!-- Generate body of document -->
        <div id="maindisplay">
          <div class="innerMain">

            <br/><div id="initialmetadata" class="divisionTitle clickable moduleDiv">
              <xsl:text>Initial Metadata</xsl:text>
            </div>
            <div class="sublevel">
              <xsl:apply-templates select="/cml:cml/cml:metadataList[position()=1]"/>
            </div><br/>

            <br/><div class="divisionTitle clickable moduleDiv">
              <xsl:text>Input Parameters</xsl:text>
            </div>
            <div class="sublevel">
              <xsl:apply-templates select="/cml:cml/cml:parameterList"/>
            <!--   <xsl:apply-templates select="/cml:cml/cml:parameterList[position()=1]"/> -->
            </div><br/>

	    <xsl:if test="/cml:cml/cml:module[@title='Initial System']">
              <div class="divisionTitle clickable moduleDiv">
                <xsl:text>Initial System</xsl:text>
              </div>
              <div class="sublevel">
                <xsl:apply-templates select="/cml:cml/cml:module[@title='Initial System']">
		  <xsl:with-param name="title" select="false"/>
		</xsl:apply-templates>
	      </div>
	    </xsl:if>

            <br/>
            <div class="divisionTitle clickable moduleDiv">
              <xsl:text>Main Body of Simulation</xsl:text>
            </div>
            <div class="sublevel">
              <xsl:apply-templates select="/cml:cml/cml:module[(@title!='Initial System' and @title!='Finalization') or not(@title)]"/>
            </div>
            <br/>

	    <xsl:if test="/cml:cml/cml:module[@title='Finalization']">
              <div class="divisionTitle clickable moduleDiv">
                <xsl:text>Final System</xsl:text>
              </div>
              <div class="sublevel">
                <xsl:apply-templates select="/cml:cml/cml:module[@title='Finalization']">
		  <xsl:with-param name="title" select="false"/>
		</xsl:apply-templates>
	      </div>
	    </xsl:if>

            <br/>
            <div class="divisionTitle clickable moduleDiv">
              <xsl:text>Summary Information</xsl:text>
            </div>
            <div class="sublevel">
              <xsl:call-template name="summary"/>
	    </div>
            <br/>
            <hr/>
          </div>
        </div>

<!-- Generate dictionary of document -->
        <div id="dictdisplay">
          <div class="innerDict">
            <xsl:call-template name="addDict"/>
          </div>
        </div>
<!-- -->

        <div id="foot">
          <i>Created using <a href="http://cmlcomp.org/ccViz/">ccViz</a>, by Toby White <a href="mailto://tow@uszla.me.uk">&lt;tow@uszla.me.uk&gt;</a>. See <a href="http://cmlcomp.org">CMLComp</a> for more information</i>
        </div>

      </body>
    </html>

  </xsl:template>

  <xsl:template name="top.level.section">
    <xsl:param name="uid"/>
    <xsl:param name="title"/>
    <xsl:param name="templates"/>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/formula.xsl << "EOF"
<xsl:stylesheet 
  xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
  version="1.0">

  <xsl:template match="formula">
    <P/>
    <H3>Formula</H3>
    <xsl:call-template name="format.form">
      <xsl:with-param name="formula" select="normalize-space(.)"/>
    </xsl:call-template>
  </xsl:template>
  

  <xsl:template name="format.form">
    <xsl:param name="formula"/>
    <xsl:if test="not($formula = '')">
      <xsl:variable name="substring" select="substring-before($formula,' ')"/>
      <xsl:variable name="remainder" select="substring-after($formula,' ')"/>
      <!-- Is variable a number or a string? -->
      <xsl:choose>
        <xsl:when test="string(number($substring)) = 'NaN'">      
          <xsl:value-of select="$substring"/>
        </xsl:when>
        <xsl:when test="string(number($substring)) != 'NaN' and $substring != 1">
          <SUB><xsl:value-of select="$substring"/></SUB>
        </xsl:when>
      </xsl:choose>
      <!-- on final iteration this will be processed instead -->
      <xsl:if test="substring-after($formula,' ') = ''">
        <xsl:choose>
        <xsl:when test="string(number($formula)) = 'NaN'">      
          <xsl:value-of select="$formula"/>
        </xsl:when>
        <xsl:when test="string(number($formula)) != 'NaN' and $formula != 1">
          <SUB><xsl:value-of select="$formula"/></SUB>
        </xsl:when>
      </xsl:choose>
      </xsl:if>
      <!-- Recurse -->
      <xsl:call-template name="format.form">
        <xsl:with-param name="formula" select="$remainder"/>
      </xsl:call-template>
    </xsl:if>
  </xsl:template>
  
  </xsl:stylesheet>
  
EOF
cat > $TMPXSLTDIR/graph_bits.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0"
	xmlns="http://www.uszla.me.uk/xsl/1.0/graph"
        xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
	xmlns:g="http://www.uszla.me.uk/xsl/1.0/graph"
        xmlns:exsl="http://exslt.org/common"
        extension-element-prefixes="exsl"
        >

 <xsl:template name="drawGraphOf">
    <xsl:param name="subTree" select="/cml:cml"/>
    <xsl:param name="stepType"/>
    <xsl:param name="propertyName"/>
    <xsl:param name="title" select="$propertyName"/>
    <xsl:param name="xAxisTitle" select="'Step'"/>
    <xsl:param name="yAxisTitle" select="''"/>
    <xsl:variable name="pointList">
      <g:pointList>
        <xsl:for-each select="$subTree/cml:module[@dictRef=$stepType]">
          <xsl:variable name="x" select="@serial"/>
          <xsl:variable name="y" select="cml:propertyList/cml:property[@dictRef=$propertyName]/cml:scalar"/>
          <g:point x="{$x}" y="{$y}"/>
        </xsl:for-each>
      </g:pointList>
    </xsl:variable>
    <xsl:call-template name="drawGraph">
      <xsl:with-param name="title" select="$title"/>
      <xsl:with-param name="xAxisTitle" select="$xAxisTitle"/>
      <xsl:with-param name="yAxisTitle" select="$yAxisTitle"/>
      <xsl:with-param name="pointSet" select="exsl:node-set($pointList)"/>
    </xsl:call-template>
  </xsl:template>


  <xsl:template name="selectNestedGraphNodes">
    <xsl:param name="nodes"/>
    <xsl:param name="propertyName"/>
    <g:pointList>
      <!-- for each step, if the property exists, then add its value to the pointList -->
      <xsl:for-each select="$nodes">
        <xsl:if test="cml:propertyList/cml:property[@dictRef=$propertyName]">
          <xsl:variable name="x">
	    <xsl:choose>
	      <xsl:when test="@serial">
	        <xsl:value-of select="@serial"/>
	      </xsl:when>
	      <xsl:otherwise>
	        <xsl:value-of select="position()"/>
	      </xsl:otherwise>
	    </xsl:choose>
	  </xsl:variable>
          <xsl:variable name="y" select="cml:propertyList/cml:property[@dictRef=$propertyName]/cml:scalar"/>
          <g:point x="{$x}" y="{$y}"/>
	</xsl:if>
      </xsl:for-each>
    </g:pointList>
  </xsl:template> 

  <xsl:template name="selectRDFPoints">
    <!-- FIXME subject to change as we refine RDF XML format - this is bloody fragile -->
    <xsl:param name="nodes"/>
    <g:pointList>
      <xsl:for-each select="$nodes">
        <xsl:if test="@title='grid'">
          <xsl:variable name="pos" select="position()"/>
          <xsl:variable name="x" select="cml:scalar/text()"/>
          <xsl:variable name="y" select="../cml:property[position() = ($pos + 1)]/cml:scalar/text()"/>
          <g:point x="{$x}" y="{$y}"/>
	</xsl:if>
      </xsl:for-each>
    </g:pointList>
  </xsl:template>

  <xsl:template name="selectPointsFromNodes">
    <xsl:param name="nodes"/>
    <xsl:param name="propertyNames"/>
    <g:pointList>
      <!-- for each step, if the property exists, then add its value to the pointList -->
      <xsl:for-each select="$nodes">
        <xsl:variable name="x">
          <xsl:choose>
	    <xsl:when test="@serial">
	      <xsl:value-of select="@serial"/>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:value-of select="position()"/>
	    </xsl:otherwise>
	  </xsl:choose>
	</xsl:variable>
        <xsl:variable name="here" select="."/>
        <xsl:for-each select="$propertyNames">
          <xsl:variable name="propertyName" select="."/>
          <g:group dictRef="{$propertyName}">
            <xsl:if test="$here/cml:propertyList/cml:property[@dictRef=$propertyName]">
              <xsl:variable name="y" select="$here/cml:propertyList/cml:property[@dictRef=$propertyName]/cml:scalar"/>
              <g:point x="{$x}" y="{$y}"/>
	    </xsl:if>
	  </g:group>
	</xsl:for-each>
      </xsl:for-each>
    </g:pointList>
  </xsl:template> 

  <xsl:template name="selectedPointsFromList">
    <xsl:param name="pointList"/>
    <xsl:param name="dictRef"/>
    <g:pointList>
      <xsl:for-each select="$pointList/g:pointList/g:group[@dictRef=$dictRef]">
        <xsl:copy-of select="g:point"/>
      </xsl:for-each>
    </g:pointList>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/graph_produce.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8"?>

<xsl:stylesheet version="1.0"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:g="http://www.uszla.me.uk/xsl/1.0/graph"
        >

<xsl:import href="toby_graph.xsl"/>
<xsl:import href="graphfuncs.xsl"/>

<xsl:output method="xml" encoding="utf-8" indent="yes"/>

<xsl:param name="graphTitle" select="default"/>
<xsl:param name="xAxisTitle" select="default"/>
<xsl:param name="yAxisTitle" select="default"/>

<!-- MAIN TEMPLATE -->
  <xsl:template match="/">
    <xsl:apply-templates select="*"/>
  </xsl:template>

  <xsl:template match="g:graphSet">

    <xsl:call-template name="drawGraph">
      <xsl:with-param name="graphTitle" select="$graphTitle"/>
      <xsl:with-param name="xAxisTitle" select="$xAxisTitle"/>
      <xsl:with-param name="yAxisTitle" select="$yAxisTitle"/>
      <xsl:with-param name="pointSet" select="."/>
    </xsl:call-template>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/graphfuncs.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:func="http://exslt.org/functions"
	xmlns:exsl="http://exslt.org/common"
        xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
        xmlns:tohw_="http://www.uszla.me.uk/xsl/1.0/functions"
        xmlns:g="http://www.uszla.me.uk/xsl/1.0/graph"
        extension-element-prefixes="func exsl tohw"
	version="1.0">

<!--    <func:function name="tohw:min">
      <xsl:param name="values"/>
      <xsl:param name="current" select="$values[1]"/>
      <xsl:if test="count($values) = 0">
        <xsl:message terminate="yes">
tohw:min requires more than zero values
        </xsl:message>
      </xsl:if>
      <xsl:variable name="newcurrent">
	<xsl:choose>
	  <xsl:when test="$values[1] &lt; $current">
	    <xsl:value-of select="$values[1]"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <xsl:value-of select="$current"/>
	  </xsl:otherwise>
	</xsl:choose>
      </xsl:variable>
      <func:result>
	<xsl:choose>
	  <xsl:when test="count($values) = 1">
	    <xsl:value-of select="$newcurrent"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <xsl:value-of select="tohw:min($values[position()!=1], $newcurrent)"/>
	  </xsl:otherwise>
	</xsl:choose>
      </func:result>
    </func:function>

    <func:function name="tohw:max">
      <xsl:param name="values"/>
      <xsl:param name="current" select="$values[1]"/>
      <xsl:if test="count($values) = 0">
        <xsl:message terminate="yes">
tohw:max requires more than zero values
        </xsl:message>
      </xsl:if>
      <xsl:variable name="newcurrent">
	<xsl:choose>
	  <xsl:when test="$values[1] &gt; $current">
	    <xsl:value-of select="$values[1]"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <xsl:value-of select="$current"/>
	  </xsl:otherwise>
	</xsl:choose>
      </xsl:variable>
      <func:result>
	<xsl:choose>
	  <xsl:when test="count($values) = 1">
	    <xsl:value-of select="$newcurrent"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <xsl:value-of select="tohw:max($values[position()!=1], $newcurrent)"/>
	  </xsl:otherwise>
	</xsl:choose>
      </func:result>
    </func:function>
-->	

  <func:function name="tohw:intpow">
    <xsl:param name="x"/>
    <xsl:param name="y"/>
    <xsl:if test="$y != floor(number($y))">
      <xsl:message terminate="yes">
tohw:intpow requires an integer power
      </xsl:message>
    </xsl:if>
    <xsl:choose>
      <xsl:when test="$y = 0">
	<func:result select="1"/>
      </xsl:when>
      <xsl:when test="$y = 1">
	<func:result select="$x"/>
      </xsl:when>
      <xsl:when test="$y &lt; 0">
	<func:result select="1 div tohw:intpow($x,-1 * $y)"/>
      </xsl:when>
      <xsl:otherwise>
	<func:result select="$x * tohw:intpow($x, $y - 1)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:floorlog10">
    <xsl:param name="x"/>
    <xsl:variable name="stringLog">
      <xsl:choose>
	<xsl:when test="$x = 0.0">
          0	  
	</xsl:when>
	<xsl:when test="contains(string($x), 'e')">
	  <!-- non-conformant xpath implementation -->
	  <xsl:value-of select="substring-after(string($x),'e')"/>
	</xsl:when>
	<xsl:when test="contains(string($x),'E')">
	  <!-- non-conformant xpath implementation -->
	  <xsl:value-of select="substring-after(string($x),'E')"/>
	</xsl:when>
	<xsl:when test="$x &gt;= 1">
	  <xsl:choose>
	    <xsl:when test="contains($x, '.')">
	      <xsl:value-of select="string-length(substring-before(string($x),'.'))"/>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:value-of select="string-length($x)"/>
	    </xsl:otherwise>
	  </xsl:choose>
	</xsl:when>
	<xsl:when test="$x &lt;= -1">
	  <xsl:choose>
	    <xsl:when test="contains($x, '.')">
	      <xsl:value-of select="string-length(substring-before(string($x),'.')) - 1"/>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:value-of select="string-length($x) - 1"/>
	    </xsl:otherwise>
	  </xsl:choose>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="-1 * tohw:floorlog10(1 div $x)"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:choose>
      <xsl:when test="contains($stringLog,'+')">
	<func:result select="number(substring-after($stringLog,'+'))-1"/>
      </xsl:when>
      <xsl:otherwise>
	<func:result select="number($stringLog)-1"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <xsl:template name="tohw:addUp">
    <!-- Generate an (inclusive) list of 0*$size, 1*$size, ..., $endIter*$size -->
    <xsl:param name="size"/>
    <xsl:param name="iterator" select="0"/>
    <xsl:param name="endIter"/>
    <number value="{$iterator * $size}"/>
    <xsl:if test="$iterator &lt; $endIter">
      <xsl:call-template name="tohw:addUp">
	<xsl:with-param name="size" select="$size"/>
	<xsl:with-param name="iterator" select="$iterator+1"/>
	<xsl:with-param name="endIter" select="$endIter"/>
      </xsl:call-template>
    </xsl:if>
  </xsl:template>

  <func:function name="tohw:launderFP">
    <xsl:param name="x"/>
    <xsl:variable name="n">
      <xsl:choose>
	<xsl:when test="contains(string($x), 'e')">
	  <xsl:value-of select="number(substring-before(string($x),'e'))"/>
	</xsl:when>
	<xsl:when test="contains(string($x),'E')">
	  <xsl:value-of select="number(substring-before(string($x),'E'))"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="number($x)"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="p1">
      <xsl:choose>
	<xsl:when test="contains(string($x), 'e')">
	  <xsl:value-of select="substring-after(string($x),'e')"/>
	</xsl:when>
	<xsl:when test="contains(string($x),'E')">
	  <xsl:value-of select="substring-after(string($x),'E')"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="0"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="p">
      <xsl:choose>
	<xsl:when test="contains($p1,'+')">
	  <xsl:value-of select="number(substring-after($p1,'+'))"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="number($p1)"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <func:result select="number($n)*tohw:intpow(10,$p)"/>
  </func:function>

  <xsl:template name="g:tickValues">
    <xsl:param name="minV"/>
    <xsl:param name="maxV"/>
    <xsl:param name="numTicks" select="4"/>
    <xsl:variable name="range" select="$maxV - $minV"/>
    <xsl:variable name="sectionSize" select="$range div ($numTicks + 1)"/>
    <xsl:variable name="ticks">
      <xsl:call-template name="tohw:addUp">
	<xsl:with-param name="size" select="$sectionSize"/>
	<xsl:with-param name="endIter" select="$numTicks+1"/>
      </xsl:call-template>
    </xsl:variable>
    <g:tickList>
      <xsl:for-each select="exsl:node-set($ticks)/number/@value">
	<g:tick value="{. + $minV}"/>
      </xsl:for-each>
    </g:tickList>
  </xsl:template>

  <xsl:template name="launderTree">
    <xsl:param name="tree"/>
    <xsl:for-each select="$tree/node()">
      <xsl:choose>
	<xsl:when test="local-name()='point' and namespace-uri()='http://www.uszla.me.uk/xsl/1.0/graph'">
	  <g:point x="{tohw:launderFP(@x)}" y="{tohw:launderFP(@y)}"/>
	</xsl:when>
	<xsl:when test="count(./child::node()) &gt; 0">
	  <xsl:element namespace="{namespace-uri()}" name="{local-name()}">
	    <xsl:call-template name="launderTree">
	      <xsl:with-param name="tree" select="."/>
	    </xsl:call-template>
	  </xsl:element>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:copy-of select="."/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:for-each>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/header.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8"?>
<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl"
        >

  <xsl:template name="head">
    <xsl:param name="Jmol"/>
    <head>  
      <title>
        <xsl:value-of select="$prog"/>
        <xsl:text> Output</xsl:text>
      </title>
      <style type="text/css">
        <xsl:call-template name="css-style"/>
      </style>
<xsl:text>
</xsl:text>
      <xsl:if test="$Jmol!='false'">
        <script type="text/javascript">
          <xsl:call-template name="jmoljs"/>
        </script>
      </xsl:if>
<xsl:text>
</xsl:text>
<xsl:comment><xsl:text>[if IE]</xsl:text>
      <script type="text/javascript">
        <xsl:call-template name="exCanvas"/>
      </script>
      <xsl:text>[endif]</xsl:text></xsl:comment>
<xsl:text>
</xsl:text>
      <script type="text/javascript">
        <xsl:call-template name="flot"/>
      </script>
<xsl:text>
</xsl:text>
      <script type="text/javascript">
        <xsl:call-template name="mainJavascript"/>
      </script>
    </head>
  </xsl:template>

  <xsl:template name="flot">
<xsl:text disable-output-escaping="yes">// &lt;![CDATA[</xsl:text>
<xsl:text disable-output-escaping="yes">
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yEnd=aY+(ms(aEndAngle)*aRadius)-Z2;if(xStart==xEnd&&!aClockwise){xStart+=0.125}this.currentPath_.push({type:arcType,x:aX,y:aY,radius:aRadius,xStart:xStart,yStart:yStart,xEnd:xEnd,yEnd:yEnd})};contextPrototype.rect=function(aX,aY,aWidth,aHeight){this.moveTo(aX,aY);this.lineTo(aX+aWidth,aY);this.lineTo(aX+aWidth,aY+aHeight);this.lineTo(aX,aY+aHeight);this.closePath()};contextPrototype.strokeRect=function(aX,aY,aWidth,aHeight){this.beginPath();this.moveTo(aX,aY);this.lineTo(aX+aWidth,aY);this.lineTo(aX+aWidth,aY+aHeight);this.lineTo(aX,aY+aHeight);this.closePath();this.stroke()};contextPrototype.fillRect=function(aX,aY,aWidth,aHeight){this.beginPath();this.moveTo(aX,aY);this.lineTo(aX+aWidth,aY);this.lineTo(aX+aWidth,aY+aHeight);this.lineTo(aX,aY+aHeight);this.closePath();this.fill()};contextPrototype.createLinearGradient=function(aX0,aY0,aX1,aY1){var gradient=new CanvasGradient_("gradient");return gradient};contextPrototype.createRadialGradient=function(aX0,aY0,aR0,aX1,aY1,aR1){var gradient=new CanvasGradient_("gradientradial");gradient.radius1_=aR0;gradient.radius2_=aR1;gradient.focus_.x=aX0;gradient.focus_.y=aY0;return gradient};contextPrototype.drawImage=function(image,var_args){var dx,dy,dw,dh,sx,sy,sw,sh;var oldRuntimeWidth=image.runtimeStyle.width;var oldRuntimeHeight=image.runtimeStyle.height;image.runtimeStyle.width='auto';image.runtimeStyle.height='auto';var w=image.width;var h=image.height;image.runtimeStyle.width=oldRuntimeWidth;image.runtimeStyle.height=oldRuntimeHeight;if(arguments.length==3){dx=arguments[1];dy=arguments[2];sx=sy=0;sw=dw=w;sh=dh=h}else if(arguments.length==5){dx=arguments[1];dy=arguments[2];dw=arguments[3];dh=arguments[4];sx=sy=0;sw=w;sh=h}else if(arguments.length==9){sx=arguments[1];sy=arguments[2];sw=arguments[3];sh=arguments[4];dx=arguments[5];dy=arguments[6];dw=arguments[7];dh=arguments[8]}else{throw"Invalid number of arguments";}var d=this.getCoords_(dx,dy);var w2=sw/2;var h2=sh/2;var vmlStr=[];var W=10;var H=10;vmlStr.push(' <g_vml_:group',' coordsize="',Z*W,',',Z*H,'"',' coordorigin="0,0"',' style="width:',W,';height:',H,';position:absolute;');if(this.m_[0][0]!=1||this.m_[0][1]){var filter=[];filter.push("M11='",this.m_[0][0],"',","M12='",this.m_[1][0],"',","M21='",this.m_[0][1],"',","M22='",this.m_[1][1],"',","Dx='",mr(d.x/Z),"',","Dy='",mr(d.y/Z),"'");var max=d;var c2=this.getCoords_(dx+dw,dy);var c3=this.getCoords_(dx,dy+dh);var c4=this.getCoords_(dx+dw,dy+dh);max.x=Math.max(max.x,c2.x,c3.x,c4.x);max.y=Math.max(max.y,c2.y,c3.y,c4.y);vmlStr.push("padding:0 ",mr(max.x/Z),"px ",mr(max.y/Z),"px 0;filter:progid:DXImageTransform.Microsoft.Matrix(",filter.join(""),", sizingmethod='clip');")}else{vmlStr.push("top:",mr(d.y/Z),"px;left:",mr(d.x/Z),"px;")}vmlStr.push(' ">','<g_vml_:image src="',image.src,'"',' style="width:',Z*dw,';',' height:',Z*dh,';"',' cropleft="',sx/w,'"',' croptop="',sy/h,'"',' cropright="',(w-sx-sw)/w,'"',' cropbottom="',(h-sy-sh)/h,'"',' />','</g_vml_:group>');this.element_.insertAdjacentHTML("BeforeEnd",vmlStr.join(""))};contextPrototype.stroke=function(aFill){var lineStr=[];var lineOpen=false;var a=processStyle(aFill?this.fillStyle:this.strokeStyle);var color=a[0];var opacity=a[1]*this.globalAlpha;var W=10;var H=10;lineStr.push('<g_vml_:shape',' fillcolor="',color,'"',' filled="',Boolean(aFill),'"',' style="position:absolute;width:',W,';height:',H,';"',' coordorigin="0 0" coordsize="',Z*W,' ',Z*H,'"',' stroked="',!aFill,'"',' strokeweight="',this.lineWidth,'"',' strokecolor="',color,'"',' path="');var newSeq=false;var min={x:null,y:null};var max={x:null,y:null};for(var i=0;i<this.currentPath_.length;i++){var p=this.currentPath_[i];if(p.type=="moveTo"){lineStr.push(" m ");var c=this.getCoords_(p.x,p.y);lineStr.push(mr(c.x),",",mr(c.y))}else if(p.type=="lineTo"){lineStr.push(" l ");var c=this.getCoords_(p.x,p.y);lineStr.push(mr(c.x),",",mr(c.y))}else if(p.type=="close"){lineStr.push(" x ")}else if(p.type=="bezierCurveTo"){lineStr.push(" c ");var c=this.getCoords_(p.x,p.y);var c1=this.getCoords_(p.cp1x,p.cp1y);var c2=this.getCoords_(p.cp2x,p.cp2y);lineStr.push(mr(c1.x),",",mr(c1.y),",",mr(c2.x),",",mr(c2.y),",",mr(c.x),",",mr(c.y))}else if(p.type=="at"||p.type=="wa"){lineStr.push(" ",p.type," ");var c=this.getCoords_(p.x,p.y);var cStart=this.getCoords_(p.xStart,p.yStart);var cEnd=this.getCoords_(p.xEnd,p.yEnd);lineStr.push(mr(c.x-this.arcScaleX_*p.radius),",",mr(c.y-this.arcScaleY_*p.radius)," ",mr(c.x+this.arcScaleX_*p.radius),",",mr(c.y+this.arcScaleY_*p.radius)," ",mr(cStart.x),",",mr(cStart.y)," ",mr(cEnd.x),",",mr(cEnd.y))}if(c){if(min.x==null||c.x<min.x){min.x=c.x}if(max.x==null||c.x>max.x){max.x=c.x}if(min.y==null||c.y<min.y){min.y=c.y}if(max.y==null||c.y>max.y){max.y=c.y}}}lineStr.push(' ">');if(typeof this.fillStyle=="object"){var focus={x:"50%",y:"50%"};var width=(max.x-min.x);var height=(max.y-min.y);var dimension=(width>height)?width:height;focus.x=mr((this.fillStyle.focus_.x/width)*100+50)+"%";focus.y=mr((this.fillStyle.focus_.y/height)*100+50)+"%";var colors=[];if(this.fillStyle.type_=="gradientradial"){var inside=(this.fillStyle.radius1_/dimension*100);var expansion=(this.fillStyle.radius2_/dimension*100)-inside}else{var inside=0;var expansion=100}var insidecolor={offset:null,color:null};var outsidecolor={offset:null,color:null};this.fillStyle.colors_.sort(function(cs1,cs2){return cs1.offset-cs2.offset});for(var i=0;i<this.fillStyle.colors_.length;i++){var fs=this.fillStyle.colors_[i];colors.push((fs.offset*expansion)+inside,"% ",fs.color,",");if(fs.offset>insidecolor.offset||insidecolor.offset==null){insidecolor.offset=fs.offset;insidecolor.color=fs.color}if(fs.offset<outsidecolor.offset||outsidecolor.offset==null){outsidecolor.offset=fs.offset;outsidecolor.color=fs.color}}colors.pop();lineStr.push('<g_vml_:fill',' color="',outsidecolor.color,'"',' color2="',insidecolor.color,'"',' type="',this.fillStyle.type_,'"',' focusposition="',focus.x,', ',focus.y,'"',' colors="',colors.join(""),'"',' opacity="',opacity,'" />')}else if(aFill){lineStr.push('<g_vml_:fill color="',color,'" opacity="',opacity,'" />')}else{lineStr.push('<g_vml_:stroke',' opacity="',opacity,'"',' joinstyle="',this.lineJoin,'"',' miterlimit="',this.miterLimit,'"',' endcap="',processLineCap(this.lineCap),'"',' weight="',this.lineWidth,'px"',' color="',color,'" />')}lineStr.push("</g_vml_:shape>");this.element_.insertAdjacentHTML("beforeEnd",lineStr.join(""))};contextPrototype.fill=function(){this.stroke(true)};contextPrototype.closePath=function(){this.currentPath_.push({type:"close"})};contextPrototype.getCoords_=function(aX,aY){return{x:Z*(aX*this.m_[0][0]+aY*this.m_[1][0]+this.m_[2][0])-Z2,y:Z*(aX*this.m_[0][1]+aY*this.m_[1][1]+this.m_[2][1])-Z2}};contextPrototype.save=function(){var o={};copyState(this,o);this.aStack_.push(o);this.mStack_.push(this.m_);this.m_=matrixMultiply(createMatrixIdentity(),this.m_)};contextPrototype.restore=function(){copyState(this.aStack_.pop(),this);this.m_=this.mStack_.pop()};contextPrototype.translate=function(aX,aY){var m1=[[1,0,0],[0,1,0],[aX,aY,1]];this.m_=matrixMultiply(m1,this.m_)};contextPrototype.rotate=function(aRot){var c=mc(aRot);var s=ms(aRot);var m1=[[c,s,0],[-s,c,0],[0,0,1]];this.m_=matrixMultiply(m1,this.m_)};contextPrototype.scale=function(aX,aY){this.arcScaleX_*=aX;this.arcScaleY_*=aY;var m1=[[aX,0,0],[0,aY,0],[0,0,1]];this.m_=matrixMultiply(m1,this.m_)};contextPrototype.clip=function(){};contextPrototype.arcTo=function(){};contextPrototype.createPattern=function(){return new CanvasPattern_};function CanvasGradient_(aType){this.type_=aType;this.radius1_=0;this.radius2_=0;this.colors_=[];this.focus_={x:0,y:0}}CanvasGradient_.prototype.addColorStop=function(aOffset,aColor){aColor=processStyle(aColor);this.colors_.push({offset:1-aOffset,color:aColor})};function CanvasPattern_(){}G_vmlCanvasManager=G_vmlCanvasManager_;CanvasRenderingContext2D=CanvasRenderingContext2D_;CanvasGradient=CanvasGradient_;CanvasPattern=CanvasPattern_})()}
// ]]]]></xsl:text>
  </xsl:template>

 <xsl:template name="jmoljs">
<xsl:text disable-output-escaping="yes">// &lt;![CDATA[
<![CDATA[
/* Jmol 11.4 script library Jmol.js 12:44 PM 12/10/2007 hansonr

 checkbox heirarchy -- see http://chemapps.stolaf.edu/jmol/docs/examples-11/check.htm

    based on:
 *
 * Copyright (C) 2004-2007  Miguel, Jmol Development, www.jmol.org
 *
 * Contact: hansonr@stolaf.edu
 *
 *  This library is free software; you can redistribute it and/or
 *  modify it under the terms of the GNU Lesser General Public
 *  License as published by the Free Software Foundation; either
 *  version 2.1 of the License, or (at your option) any later version.
 *
 *  This library is distributed in the hope that it will be useful,
 *  but WITHOUT ANY WARRANTY; without even the implied warranty of
 *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 *  Lesser General Public License for more details.
 *
 *  You should have received a copy of the GNU Lesser General Public
 *  License along with this library; if not, write to the Free Software
 *  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA
 *  02111-1307  USA.
 */

// for documentation see www.jmol.org/jslibrary

try{if(typeof(_jmol)!="undefined")exit()

// place "?NOAPPLET" on your command line to check applet control action with a textarea

// bob hanson -- jmolResize(w,h) -- resizes absolutely or by percent (w or h 0.5 means 50%)
// bob hanson -- jmolEvaluate -- evaluates molecular math 8:37 AM 2/23/2007
// bob hanson -- jmolScriptMessage -- returns all "scriptStatus" messages 8:37 AM 2/23/2007
// bob hanson -- jmolScriptEcho -- returns all "scriptEcho" messages 8:37 AM 2/23/2007
// bob hanson -- jmolScriptWait -- 11:31 AM 5/2/2006
// bob hanson -- remove trailing separatorHTML in radio groups -- 12:18 PM 5/6/2006
// bob hanson -- adds support for dynamic DOM script nodes 7:04 AM 5/19/2006
// bob hanson -- adds try/catch for wiki - multiple code passes 7:05 AM 5/19/2006
// bob hanson -- auto-initiates to defaultdir/defaultjar -- change as desired.
// bob hanson -- adding save/restore orientation w/ and w/o delay 11:49 AM 5/25/2006
// bob hanson -- adding AjaxJS service 11:16 AM 6/3/2006
// bob hanson -- fix for iframes not available for finding applet
// bob hanson -- added applet fake ?NOAPPLET URL flag
// bob hanson -- added jmolSetCallback(calbackName, funcName) 3:32 PM 6/13/2006
//			used PRIOR to jmolApplet() or jmolAppletInline()
//               added 4th array element in jmolRadioGroup -- title
//               added <span> and id around link, checkbox, radio, menu
//               fixing AJAX loads for MSIE/Opera-Mozilla incompatibility
//            -- renamed Jmol-11.js from Jmol-new.js; JmolApplet.jar from JmolAppletProto.jar
//	 	 renamed Jmol.js for Jmol 11 distribution
//            -- modified jmolRestoreOrientation() to be immediate, no 1-second delay
// bob hanson -- jmolScriptWait always returns a string -- 11:23 AM 9/16/2006
// bh         -- jmolCommandInput()
// bh         -- jmolSetTranslation(TF) -- forces translation even if there might be message callback issues
// bh         -- minor fixes suggested by Angel
// bh         -- adds jmolSetSyncId() and jmolGetSyncId()

// bh         -- workaround for Mac liveConnect bug not able to match method signature in loadInline:
//               ALWAYS USE jmolLoadInlineArray() or jmolLoadInlineString()


var defaultdir = "."
var defaultjar = "JmolApplet.jar"

var undefined; // for IE 5 ... wherein undefined is undefined

////////////////////////////////////////////////////////////////
// Basic Scripting infrastruture
////////////////////////////////////////////////////////////////

function jmolInitialize(codebaseDirectory, fileNameOrUseSignedApplet) {
  if (_jmol.initialized) {
    //alert("jmolInitialize() should only be called *ONCE* within a page");
    return;
  }
  if (! codebaseDirectory) {
    alert("codebaseDirectory is a required parameter to jmolInitialize");
    codebaseDirectory = ".";
  }

  if (codebaseDirectory.indexOf("http://") == 0 ||
      codebaseDirectory.indexOf("https://") == 0)
    alert("In general, an absolute URL is not recommended for codebaseDirectory.\n" +
	  "A directory- or docroot-relative reference is recommended.\n\n" +
	  "If you need to use an absolute URL (because, for example, the JAR and data\n" +
	  "files are on another server), then insert a space before\n" +
	  "\"http\" in your URL to avoid this warning message.");

  _jmolSetCodebase(codebaseDirectory);
  _jmolGetJarFilename(fileNameOrUseSignedApplet);
  _jmolOnloadResetForms();
  _jmol.initialized = true;
}

function jmolSetTranslation(TF) {
  _jmol.params.doTranslate = ''+TF;
}

function _jmolGetJarFilename(fileNameOrFlag) {
  _jmol.archivePath =
    (typeof(fileNameOrFlag) == "string"  ? fileNameOrFlag : (fileNameOrFlag ?  "JmolAppletSigned" : "JmolApplet") + "0.jar");
}

function jmolSetDocument(doc) {
  _jmol.currentDocument = doc;
}

function jmolSetAppletColor(boxbgcolor, boxfgcolor, progresscolor) {
  _jmolInitCheck();
  _jmol.params.boxbgcolor = boxbgcolor;
  if (boxfgcolor)
    _jmol.params.boxfgcolor = boxfgcolor
  else if (boxbgcolor == "white" || boxbgcolor == "#FFFFFF")
    _jmol.params.boxfgcolor = "black";
  else
    _jmol.params.boxfgcolor = "white";
  if (progresscolor)
    _jmol.params.progresscolor = progresscolor;
  if (_jmol.debugAlert)
    alert(" boxbgcolor=" + _jmol.params.boxbgcolor +
          " boxfgcolor=" + _jmol.params.boxfgcolor +
          " progresscolor=" + _jmol.params.progresscolor);
}

function jmolApplet(size, script, nameSuffix) {
  _jmolInitCheck();
  return _jmolApplet(size, null, script, nameSuffix);
}

////////////////////////////////////////////////////////////////
// Basic controls
////////////////////////////////////////////////////////////////

function jmolButton(script, label, id, title) {
  _jmolInitCheck();
  if (id == undefined || id == null)
    id = "jmolButton" + _jmol.buttonCount;
  if (label == undefined || label == null)
    label = script.substring(0, 32);
  ++_jmol.buttonCount;
  var scriptIndex = _jmolAddScript(script);
  var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input type='button' name='" + id + "' id='" + id +
          "' value='" + label +
          "' onClick='_jmolClick(" + scriptIndex + _jmol.targetText +
          ")' onMouseover='_jmolMouseOver(" + scriptIndex +
          ");return true' onMouseout='_jmolMouseOut()' " +
          _jmol.buttonCssText + "/></span>";
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}

function jmolCheckbox(scriptWhenChecked, scriptWhenUnchecked,
                      labelHtml, isChecked, id, title) {
  _jmolInitCheck();
  if (id == undefined || id == null)
    id = "jmolCheckbox" + _jmol.checkboxCount;
  ++_jmol.checkboxCount;
  if (scriptWhenChecked == undefined || scriptWhenChecked == null ||
      scriptWhenUnchecked == undefined || scriptWhenUnchecked == null) {
    alert("jmolCheckbox requires two scripts");
    return;
  }
  if (labelHtml == undefined || labelHtml == null) {
    alert("jmolCheckbox requires a label");
    return;
  }
  var indexChecked = _jmolAddScript(scriptWhenChecked);
  var indexUnchecked = _jmolAddScript(scriptWhenUnchecked);
  var eospan = "</span>"
  var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input type='checkbox' name='" + id + "' id='" + id +
          "' onClick='_jmolCbClick(this," +
          indexChecked + "," + indexUnchecked + _jmol.targetText +
          ")' onMouseover='_jmolCbOver(this," + indexChecked + "," +
          indexUnchecked +
          ");return true' onMouseout='_jmolMouseOut()' " +
	  (isChecked ? "checked " : "") + _jmol.checkboxCssText + "/>" 
  if (labelHtml.toLowerCase().indexOf("<td>")>=0) {
	t += eospan
	eospan = "";
  }
  t += labelHtml +eospan;
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}

function jmolStartNewRadioGroup() {
  ++_jmol.radioGroupCount;
}

function jmolRadioGroup(arrayOfRadioButtons, separatorHtml, groupName, id, title) {
  /*

    array: [radio1,radio2,radio3...]
    where radioN = ["script","label",isSelected,"id","title"]

  */

  _jmolInitCheck();
  var type = typeof arrayOfRadioButtons;
  if (type != "object" || type == null || ! arrayOfRadioButtons.length) {
    alert("invalid arrayOfRadioButtons");
    return;
  }
  if (separatorHtml == undefined || separatorHtml == null)
    separatorHtml = "&nbsp; ";
  var len = arrayOfRadioButtons.length;
  jmolStartNewRadioGroup();
  if (!groupName)
    groupName = "jmolRadioGroup" + (_jmol.radioGroupCount - 1);
  var t = "<span id='"+(id ? id : groupName)+"'>";
  for (var i = 0; i < len; ++i) {
    if (i == len - 1)
      separatorHtml = "";
    var radio = arrayOfRadioButtons[i];
    type = typeof radio;
    if (type == "object") {
      t += _jmolRadio(radio[0], radio[1], radio[2], separatorHtml, groupName, (radio.length > 3 ? radio[3]: (id ? id : groupName)+"_"+i), (radio.length > 4 ? radio[4] : 0), title);
    } else {
      t += _jmolRadio(radio, null, null, separatorHtml, groupName, (id ? id : groupName)+"_"+i, title);
    }
  }
  t+="</span>"
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}


function jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) {
  _jmolInitCheck();
  if (_jmol.radioGroupCount == 0)
    ++_jmol.radioGroupCount;
  var t = _jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, (id ? id : groupName + "_" + _jmol.radioCount), title ? title : 0);
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}

function jmolLink(script, label, id, title) {
  _jmolInitCheck();
  if (id == undefined || id == null)
    id = "jmolLink" + _jmol.linkCount;
  if (label == undefined || label == null)
    label = script.substring(0, 32);
  ++_jmol.linkCount;
  var scriptIndex = _jmolAddScript(script);
  var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><a name='" + id + "' id='" + id + 
          "' href='javascript:_jmolClick(" + scriptIndex + _jmol.targetText + ");' onMouseover='_jmolMouseOver(" + scriptIndex +
          ");return true;' onMouseout='_jmolMouseOut()' " +
          _jmol.linkCssText + ">" + label + "</a></span>";
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}

function jmolCommandInput(label, size, id, title) {
  _jmolInitCheck();
  if (id == undefined || id == null)
    id = "jmolCmd" + _jmol.cmdCount;
  if (label == undefined || label == null)
    label = "Execute";
  if (size == undefined || isNaN(size))
    size = 60;
  ++_jmol.cmdCount;
  var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input name='" + id + "' id='" + id + 
          "' size='"+size+"'><input type=button value = '"+label+"' onClick='jmolScript(document.getElementById(\""+id+"\").value" + _jmol.targetText + ")'/></span>";
  if (_jmol.debugAlert)
    alert(t);
  return _jmolDocumentWrite(t);
}

function jmolMenu(arrayOfMenuItems, size, id, title) {
  _jmolInitCheck();
  if (id == undefined || id == null)
    id = "jmolMenu" + _jmol.menuCount;
  ++_jmol.menuCount;
  var type = typeof arrayOfMenuItems;
  if (type != null && type == "object" && arrayOfMenuItems.length) {
    var len = arrayOfMenuItems.length;
    if (typeof size != "number" || size == 1)
      size = null;
    else if (size < 0)
      size = len;
    var sizeText = size ? " size='" + size + "' " : "";
    var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><select name='" + id + "' id='" + id +
            "' onChange='_jmolMenuSelected(this" + _jmol.targetText + ")'" +
            sizeText + _jmol.menuCssText + ">";
    for (var i = 0; i < len; ++i) {
      var menuItem = arrayOfMenuItems[i];
      type = typeof menuItem;
      var script, text;
      var isSelected = undefined;
      if (type == "object" && menuItem != null) {
        script = menuItem[0];
        text = menuItem[1];
        isSelected = menuItem[2];
      } else {
        script = text = menuItem;
      }
      if (text == undefined || text == null)
        text = script;		
	  if (script=="#optgroup") {
        t += "<optgroup label='" + text + "'>";	  
	  } else if (script=="#optgroupEnd") {
        t += "</optgroup>";	  
	  } else {		
        var scriptIndex = _jmolAddScript(script);
        var selectedText = isSelected ? "' selected>" : "'>";
        t += "<option value='" + scriptIndex + selectedText + text + "</option>";
	  }
    }
    t += "</select></span>";
    if (_jmol.debugAlert)
      alert(t);
    return _jmolDocumentWrite(t);
  }
}

function jmolHtml(html) {
  return _jmolDocumentWrite(html);
}

function jmolBr() {
  return _jmolDocumentWrite("<br />");
}

////////////////////////////////////////////////////////////////
// advanced scripting functions
////////////////////////////////////////////////////////////////

function jmolDebugAlert(enableAlerts) {
  _jmol.debugAlert = (enableAlerts == undefined || enableAlerts)
}

function jmolAppletInline(size, inlineModel, script, nameSuffix) {
  _jmolInitCheck();
  return _jmolApplet(size, _jmolSterilizeInline(inlineModel),
                     script, nameSuffix);
}

function jmolSetTarget(targetSuffix) {
  _jmol.targetSuffix = targetSuffix;
  _jmol.targetText = targetSuffix ? ",\"" + targetSuffix + "\"" : "";
}

function jmolScript(script, targetSuffix) {
  if (script) {
    _jmolCheckBrowser();
    if (targetSuffix == "all") {
      with (_jmol) {
	for (var i = 0; i < appletSuffixes.length; ++i) {
	  var applet = _jmolGetApplet(appletSuffixes[i]);
          if (applet) applet.script(script);
        }
      }
    } else {
      var applet=_jmolGetApplet(targetSuffix);
      if (applet) applet.script(script);
    }
  }
}

//Java in MacOS X bug: cannot differentiate properly between signatures String and String[]
//so we have to do these explicitly

function jmolLoadInlineString(model, script, isAppend, targetSuffix) {
  if (!model)return
  if (!script)script ="";
  if (!isAppend)isAppend = false;
  if (!targetSuffix)targetSuffix = 0;
  var applet=_jmolGetApplet(targetSuffix);
  if (!applet)return;
  if (applet.loadInlineString) //Jmol 11.4
	applet.loadInlineString(model, script, isAppend);
  else //Jmol 11.2
	applet.loadInlineString(model, script);

}

//If the array contains strings that include newline characters, then the array is assumed to 
//be a set of models; if not, then the array is assumed to be a set of lines for one model

function jmolLoadInlineArray(model_or_models, script, isAppend, targetSuffix) {
  if (!model_or_models)return
  if (!script)script ="";
  if (!isAppend)isAppend = false;
  if (!targetSuffix)targetSuffix = 0;
  var applet=_jmolGetApplet(targetSuffix);
  if (!applet)return;
  if (applet.loadInlineArray) //Jmol 11.4
	applet.loadInlineArray(model_or_models, script, isAppend);
  else //Jmol 11.2
	applet.loadInline(model_or_models, script);
}


// modified to work under MAC OS

function jmolLoadInline(model, targetSuffix) {
  if (!model)return
  if (!targetSuffix)targetSuffix = 0;
  jmolLoadInlineString(model, "", false, targetSuffix);
}

// modified to work under MAC OS

function jmolLoadInlineScript(model, script, targetSuffix) {
  if (!model)return
  if (!script)script ="";
  if (!targetSuffix)targetSuffix = 0;
  if (typeof(model)=="object")
    jmolLoadInlineArray(model, script, false, targetSuffix);
  else
    jmolLoadInlineString(model, script, false, targetSuffix);
}

function jmolCheckBrowser(action, urlOrMessage, nowOrLater) {
  if (typeof action == "string") {
    action = action.toLowerCase();
    if (action != "alert" && action != "redirect" && action != "popup")
      action = null;
  }
  if (typeof action != "string")
    alert("jmolCheckBrowser(action, urlOrMessage, nowOrLater)\n\n" +
          "action must be 'alert', 'redirect', or 'popup'");
  else {
    if (typeof urlOrMessage != "string")
      alert("jmolCheckBrowser(action, urlOrMessage, nowOrLater)\n\n" +
            "urlOrMessage must be a string");
    else {
      _jmol.checkBrowserAction = action;
      _jmol.checkBrowserUrlOrMessage = urlOrMessage;
    }
  }
  if (typeof nowOrLater == "string" && nowOrLater.toLowerCase() == "now")
    _jmolCheckBrowser();
}

////////////////////////////////////////////////////////////////
// Cascading Style Sheet Class support
////////////////////////////////////////////////////////////////

function jmolSetAppletCssClass(appletCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.appletCssClass = appletCssClass;
    _jmol.appletCssText = appletCssClass ? "class='" + appletCssClass + "' " : "";
  }
}

function jmolSetButtonCssClass(buttonCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.buttonCssClass = buttonCssClass;
    _jmol.buttonCssText = buttonCssClass ? "class='" + buttonCssClass + "' " : "";
  }
}

function jmolSetCheckboxCssClass(checkboxCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.checkboxCssClass = checkboxCssClass;
    _jmol.checkboxCssText = checkboxCssClass ? "class='" + checkboxCssClass + "' " : "";
  }
}

function jmolSetRadioCssClass(radioCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.radioCssClass = radioCssClass;
    _jmol.radioCssText = radioCssClass ? "class='" + radioCssClass + "' " : "";
  }
}

function jmolSetLinkCssClass(linkCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.linkCssClass = linkCssClass;
    _jmol.linkCssText = linkCssClass ? "class='" + linkCssClass + "' " : "";
  }
}

function jmolSetMenuCssClass(menuCssClass) {
  if (_jmol.hasGetElementById) {
    _jmol.menuCssClass = menuCssClass;
    _jmol.menuCssText = menuCssClass ? "class='" + menuCssClass + "' " : "";
  }
}

////////////////////////////////////////////////////////////////
// functions for INTERNAL USE ONLY which are subject to change
// use at your own risk ... you have been WARNED!
////////////////////////////////////////////////////////////////
var _jmol = {
  currentDocument: document,

  debugAlert: false,
  
  codebase: ".",
  modelbase: ".",
  
  appletCount: 0,
  appletSuffixes: [],
  
  buttonCount: 0,
  checkboxCount: 0,
  linkCount: 0,
  cmdCount: 0,
  menuCount: 0,
  radioCount: 0,
  radioGroupCount: 0,
  
  appletCssClass: null,
  appletCssText: "",
  buttonCssClass: null,
  buttonCssText: "",
  checkboxCssClass: null,
  checkboxCssText: "",
  radioCssClass: null,
  radioCssText: "",
  linkCssClass: null,
  linkCssText: "",
  menuCssClass: null,
  menuCssText: "",
  
  targetSuffix: 0,
  targetText: "",
  scripts: [""],
  params: {
	syncId: ("" + Math.random()).substring(3),
	progressbar: "true",
	progresscolor: "blue",
	boxbgcolor: "black",
	boxfgcolor: "white",
	boxmessage: "Downloading JmolApplet ..."
  },
  ua: navigator.userAgent.toLowerCase(),
  uaVersion: parseFloat(navigator.appVersion),
  
  os: "unknown",
  browser: "unknown",
  browserVersion: 0,
  hasGetElementById: !!document.getElementById,
  isJavaEnabled: navigator.javaEnabled(),
  isNetscape47Win: false,
  isIEWin: false,
  useIEObject: false,
  useHtml4Object: false,
  
  windowsClassId: "clsid:8AD9C840-044E-11D1-B3E9-00805F499D93",
  windowsCabUrl:
   "http://java.sun.com/update/1.5.0/jinstall-1_5_0_05-windows-i586.cab",

  isBrowserCompliant: false,
  isJavaCompliant: false,
  isFullyCompliant: false,

  initialized: false,
  initChecked: false,
  
  browserChecked: false,
  checkBrowserAction: "alert",
  checkBrowserUrlOrMessage: null,

  archivePath: null, // JmolApplet0.jar OR JmolAppletSigned0.jar

  previousOnloadHandler: null,
  ready: {}
}

with (_jmol) {
  function _jmolTestUA(candidate) {
    var ua = _jmol.ua;
    var index = ua.indexOf(candidate);
    if (index < 0)
      return false;
    _jmol.browser = candidate;
    _jmol.browserVersion = parseFloat(ua.substring(index+candidate.length+1));
    return true;
  }
  
  function _jmolTestOS(candidate) {
    if (_jmol.ua.indexOf(candidate) < 0)
      return false;
    _jmol.os = candidate;
    return true;
  }
  
  _jmolTestUA("konqueror") ||
  _jmolTestUA("safari") ||
  _jmolTestUA("omniweb") ||
  _jmolTestUA("opera") ||
  _jmolTestUA("webtv") ||
  _jmolTestUA("icab") ||
  _jmolTestUA("msie") ||
  (_jmol.ua.indexOf("compatible") < 0 && _jmolTestUA("mozilla"));
  
  _jmolTestOS("linux") ||
  _jmolTestOS("unix") ||
  _jmolTestOS("mac") ||
  _jmolTestOS("win");

  isNetscape47Win = (os == "win" && browser == "mozilla" &&
                     browserVersion >= 4.78 && browserVersion <= 4.8);

  if (os == "win") {
    isBrowserCompliant = hasGetElementById;
  } else if (os == "mac") { // mac is the problem child :-(
    if (browser == "mozilla" && browserVersion >= 5) {
      // miguel 2004 11 17
      // checking the plugins array does not work because
      // Netscape 7.2 OS X still has Java 1.3.1 listed even though
      // javaplugin.sf.net is installed to upgrade to 1.4.2
      eval("try {var v = java.lang.System.getProperty('java.version');" +
           " _jmol.isBrowserCompliant = v >= '1.4.2';" +
           " } catch (e) { }");
    } else if (browser == "opera" && browserVersion <= 7.54) {
      isBrowserCompliant = false;
    } else {
      isBrowserCompliant = hasGetElementById &&
        !((browser == "msie") ||
          (browser == "safari" && browserVersion < 125.12));
    }
  } else if (os == "linux" || os == "unix") {
    if (browser == "konqueror" && browserVersion <= 3.3)
      isBrowserCompliant = false;
    else
      isBrowserCompliant = hasGetElementById;
  } else { // other OS
    isBrowserCompliant = hasGetElementById;
  }

  // possibly more checks in the future for this
  isJavaCompliant = isJavaEnabled;

  isFullyCompliant = isBrowserCompliant && isJavaCompliant;

  // IE5.5 works just fine ... but let's push them to Sun Java
  isIEWin = (os == "win" && browser == "msie" && browserVersion >= 5.5);
  useIEObject = isIEWin;
  useHtml4Object =
   (os != "mac" && browser == "mozilla" && browserVersion >= 5) ||
   (os == "win" && browser == "opera" && browserVersion >= 8) ||
   (os == "mac" && browser == "safari" && browserVersion >= 412.2);

 doTranslate = true;
 haveSetTranslate = false;
}

function jmolSetCallback(callbackName,funcName) {
  _jmol.params[callbackName] = funcName
}

function jmolSetSyncId(n) {
  return _jmol.params["syncId"] = n
}

function jmolGetSyncId() {
  return _jmol.params["syncId"]
}

function jmolSetLogLevel(n) {
  _jmol.params.logLevel = ''+n;
}

	/*  AngelH, mar2007:
		By (re)setting these variables in the webpage before calling jmolApplet(), 
		a custom message can be provided (e.g. localized for user's language) when no Java is installed.
	*/
if (noJavaMsg==undefined) var noJavaMsg = 
        "You do not have Java applets enabled in your web browser, or your browser is blocking this applet.<br />\n" +
        "Check the warning message from your browser and/or enable Java applets in<br />\n" +
        "your web browser preferences, or install the Java Runtime Environment from <a href='http://www.java.com'>www.java.com</a><br />";
if (noJavaMsg2==undefined) var noJavaMsg2 = 
        "You do not have the<br />\n" +
        "Java Runtime Environment<br />\n" +
        "installed for applet support.<br />\n" +
        "Visit <a href='http://www.java.com'>www.java.com</a>";
function _jmolApplet(size, inlineModel, script, nameSuffix) {
	/*  AngelH, mar2007
		Fixed percent / pixel business, to avoid browser errors:
		put "px" where needed, avoid where not.		
	*/
  with (_jmol) {
    if (! nameSuffix)
      nameSuffix = appletCount;
    appletSuffixes.push(nameSuffix);
    ++appletCount;
    if (! script)
      script = "select *";
    var sz = _jmolGetAppletSize(size);
    var widthAndHeight = " width='" + sz[0] + "' height='" + sz[1] + "' ";
    var tHeader, tFooter;

    if (useIEObject || useHtml4Object) {
      params.name = 'jmolApplet' + nameSuffix;
      params.archive = archivePath;
      params.mayscript = 'true';
      params.codebase = codebase;
    }
    if (useIEObject) { // use MSFT IE6 object tag with .cab file reference
      winCodebase = (windowsCabUrl ? " codebase='" + windowsCabUrl + "'\n" : "");
      tHeader = 
        "<object name='jmolApplet" + nameSuffix +
        "' id='jmolApplet" + nameSuffix + "' " + appletCssText + "\n" +
	" classid='" + windowsClassId + "'\n" + winCodebase + widthAndHeight + ">\n";
        params.code = 'JmolApplet';
      tFooter = "</object>";
    } else if (useHtml4Object) { // use HTML4 object tag
      tHeader = 
        "<object name='jmolApplet" + nameSuffix +
        "' id='jmolApplet" + nameSuffix + "' " + appletCssText + "\n" +
	" classid='java:JmolApplet'\n" +
        " type='application/x-java-applet'\n" +
        widthAndHeight + ">\n";
      tFooter = "</object>";
    } else { // use applet tag
      tHeader = 
        "<applet name='jmolApplet" + nameSuffix +
        "' id='jmolApplet" + nameSuffix +
        "' " + appletCssText +
        " code='JmolApplet'" +
        " archive='" + archivePath + "' codebase='" + codebase + "'\n" +
		widthAndHeight +
        " mayscript='true'>\n";
      tFooter = "</applet>";
    }
    var visitJava;
    if (isIEWin || useHtml4Object) {
		var szX = "width:" + sz[0]
		if ( szX.indexOf("%")==-1 ) szX+="px" 
		var szY = "height:" + sz[1]
		if ( szY.indexOf("%")==-1 ) szY+="px" 
      visitJava =
        "<p style='background-color:yellow; color:black; " +
		szX + ";" + szY + ";" +
        // why doesn't this vertical-align work?
	"text-align:center;vertical-align:middle;'>\n" +
		noJavaMsg +
        "</p>";
    } else {
      visitJava =
        "<table bgcolor='yellow'><tr>" +
        "<td align='center' valign='middle' " + widthAndHeight + "><font color='black'>\n" +
		noJavaMsg2 +
        "</font></td></tr></table>";
    }
    params.loadInline = (inlineModel ? inlineModel : "");
    params.script = (script ? _jmolSterilizeScript(script) : "");
    var t = tHeader + _jmolParams() + visitJava + tFooter;
    jmolSetTarget(nameSuffix);
    ready["jmolApplet" + nameSuffix] = false;
    if (_jmol.debugAlert)
      alert(t);
    return _jmolDocumentWrite(t);
  }
}

function _jmolParams() {
 var t = "";
 for (i in _jmol.params)
	if(_jmol.params[i]!="")
		 t+="  <param name='"+i+"' value='"+_jmol.params[i]+"' />\n";
 return t
}

function _jmolInitCheck() {
  if (_jmol.initChecked)
    return;
  _jmol.initChecked = true;
  if (_jmol.initialized)
    return;
  jmolInitialize(defaultdir, defaultjar)
}

function _jmolCheckBrowser() {
  with (_jmol) {
    if (browserChecked)
      return;
    browserChecked = true;
  
    if (isFullyCompliant)
      return true;

    if (checkBrowserAction == "redirect")
      location.href = checkBrowserUrlOrMessage;
    else if (checkBrowserAction == "popup")
      _jmolPopup(checkBrowserUrlOrMessage);
    else {
      var msg = checkBrowserUrlOrMessage;
      if (msg == null)
        msg = "Your web browser is not fully compatible with Jmol\n\n" +
              "browser: " + browser +
              "   version: " + browserVersion +
              "   os: " + os +
              "\n\n" + ua;
      alert(msg);
    }
  }
  return false;
}

function _jmolDocumentWrite(text) {
  if (_jmol.currentDocument)
    _jmol.currentDocument.write(text);
  return text;
}

function _jmolPopup(url) {
  var popup = window.open(url, "JmolPopup",
                          "left=150,top=150,height=400,width=600," +
                          "directories=yes,location=yes,menubar=yes," +
                          "toolbar=yes," +
                          "resizable=yes,scrollbars=yes,status=yes");
  if (popup.focus)
    poup.focus();
}

function _jmolReadyCallback(name) {
  if (_jmol.debugAlert)
    alert(name + " is ready");
  _jmol.ready["" + name] = true;
}

function _jmolSterilizeScript(script) {
  var inlineScript = script.replace(/'/g, "&#39;");
  if (_jmol.debugAlert)
    alert("script:\n" + inlineScript);
  return inlineScript;
}

function _jmolSterilizeInline(model) {
  var inlineModel =
    model.replace(/\r|\n|\r\n/g, "|").replace(/'/g, "&#39;");
  if (_jmol.debugAlert)
    alert("inline model:\n" + inlineModel);
  return inlineModel;
}

	/*  AngelH, mar2007:
		By (re)setting this variable in the webpage before calling jmolApplet(), limits for applet size can be overriden.
	*/

	/* hansonr, jun2007:
		2048 standard for GeoWall (http://geowall.geo.lsa.umich.edu/home.html)
	*/

if (allowedJmolSize==undefined) var allowedJmolSize = [25, 2048, 300]   // min, max, default (pixels)
function _jmolGetAppletSize(size) {
	/*  AngelH, mar2007
		Accepts single number or 2-value array, each one can be either:
	   percent (text string ending %), decimal 0 to 1 (percent/100), number, or text string (interpreted as nr.)
	   Size is now returned as string or number, no "px".
	*/
  var width, height;
  if ( (typeof size) == "object" && size != null ) {
    width = size[0]; height = size[1];
  } else {
    width = height = size;
  }
  // if percent, leave it as it is:
  if ( width.toString().charAt(width.toString().length-1) != "%" ) {
    width = parseFloat(width);	// convert to nr., or strip text, or make zero
	if ( width <= 1 && width > 0 ) { width = (width*100)+"%" }	// decimal: convert to percent and quit
	else if ( width >= allowedJmolSize[0] && width <= allowedJmolSize[1] ) { width = parseInt(width) }	// accept only that range (pixels)
	else { width = allowedJmolSize[2] }	// default size 300 pixels
  }
  if ( height.toString().charAt(height.toString().length-1) != "%" ) {
    height = parseFloat(height);
	if ( height <= 1 && height > 0 ) { height = (height*100)+"%" }
	else if ( height >= allowedJmolSize[0] && height <= allowedJmolSize[1] ) { height = parseInt(height) }
	else { height = allowedJmolSize[2] }
  }
  return [width, height];
}

function _jmolRadio(script, labelHtml, isChecked, separatorHtml, groupName, id, title) {
  ++_jmol.radioCount;
  if (groupName == undefined || groupName == null)
    groupName = "jmolRadioGroup" + (_jmol.radioGroupCount - 1);
  if (!script)
    return "";
  if (labelHtml == undefined || labelHtml == null)
    labelHtml = script.substring(0, 32);
  if (! separatorHtml)
    separatorHtml = "";
  var scriptIndex = _jmolAddScript(script);
  var eospan = "</span>"
  var t = "<span id=\"span_"+id+"\""+(title ? " title =\"" + title + "\"":"")+"><input name='" 
	+ groupName + "' id='"+id+"' type='radio' onClick='_jmolClick(" +
         scriptIndex + _jmol.targetText + ");return true;' onMouseover='_jmolMouseOver(" +
         scriptIndex + ");return true;' onMouseout='_jmolMouseOut()' " +
	 (isChecked ? "checked " : "") + _jmol.radioCssText + "/>"
  if (labelHtml.toLowerCase().indexOf("<td>")>=0) {
	t += eospan
	eospan = "";
  }
  t += labelHtml +eospan + separatorHtml;
  return t;
}

function _jmolFindApplet(target) {
  // first look for the target in the current window
  var applet = _jmolFindAppletInWindow(window, target);
  // THEN look for the target in child frames
  if (applet == undefined)
    applet = _jmolSearchFrames(window, target);
  // FINALLY look for the target in sibling frames
  if (applet == undefined)
    applet = _jmolSearchFrames(top, target); // look starting in top frame
  return applet;
}

function _jmolGetApplet(targetSuffix){
 var target = "jmolApplet" + (targetSuffix ? targetSuffix : "0");
 var applet = _jmolFindApplet(target);
 if (applet) return applet
 if(!_jmol.alerted)alert("could not find applet " + target);
 _jmol.alerted = true;
 return null
}

function _jmolSearchFrames(win, target) {
  var applet;
  var frames = win.frames;
  if (frames && frames.length) { // look in all the frames below this window
    for (var i = 0; i < frames.length; ++i) {
      applet = _jmolSearchFrames(frames[i], target);
      if (applet)
        break;
    }
  } else { // look for the applet in this window
   applet = _jmolFindAppletInWindow(win, target)
  }
  return applet;
}

function _jmolFindAppletInWindow(win, target) {
    var doc = win.document;
    // getElementById fails on MacOSX Safari & Mozilla	
    if (_jmol.useHtml4Object || _jmol.useIEObject)
      return doc.getElementById(target);
    else if (doc.applets)
      return doc.applets[target];
    else
      return doc[target]; 
}

function _jmolAddScript(script) {
  if (! script)
    return 0;
  var index = _jmol.scripts.length;
  _jmol.scripts[index] = script;
  return index;
}

function _jmolClick(scriptIndex, targetSuffix) {
  jmolScript(_jmol.scripts[scriptIndex], targetSuffix);
}

function _jmolMenuSelected(menuObject, targetSuffix) {
  var scriptIndex = menuObject.value;
  if (scriptIndex != undefined) {
    jmolScript(_jmol.scripts[scriptIndex], targetSuffix);
    return;
  }
  var len = menuObject.length;
  if (typeof len == "number") {
    for (var i = 0; i < len; ++i) {
      if (menuObject[i].selected) {
        _jmolClick(menuObject[i].value, targetSuffix);
	return;
      }
    }
  }
  alert("?Que? menu selected bug #8734");
}


_jmol.checkboxMasters = new Array();
_jmol.checkboxItems = new Array();

function jmolSetCheckboxGroup(chkMaster,chkBox) {
	var id = chkMaster;
	if(typeof(id)=="number")id = "jmolCheckbox" + id;
	chkMaster = document.getElementById(id);
	if (!chkMaster)alert("jmolSetCheckboxGroup: master checkbox not found: " + id);
	var m = _jmol.checkboxMasters[id] = new Array();
	m.chkMaster = chkMaster;
	m.chkGroup = new Array();
	for (var i = 1; i < arguments.length; i++){
		var id = arguments[i];
		if(typeof(id)=="number")id = "jmolCheckbox" + id;
		checkboxItem = document.getElementById(id);
		if (!checkboxItem)alert("jmolSetCheckboxGroup: group checkbox not found: " + id);
		m.chkGroup[id] = checkboxItem;
		_jmol.checkboxItems[id] = m;
	}
}

function _jmolNotifyMaster(m){
	//called when a group item is checked
	var allOn = true;
	var allOff = true;
	for (var chkBox in m.chkGroup){
		if(m.chkGroup[chkBox].checked)
			allOff = false;
		else
			allOn = false;
	}
	if (allOn)m.chkMaster.checked = true;	
	if (allOff)m.chkMaster.checked = false;
	if ((allOn || allOff) && _jmol.checkboxItems[m.chkMaster.id])
		_jmolNotifyMaster(_jmol.checkboxItems[m.chkMaster.id])
}

function _jmolNotifyGroup(m, isOn){
	//called when a master item is checked
	for (var chkBox in m.chkGroup){
		var item = m.chkGroup[chkBox]
		item.checked = isOn;
		if (_jmol.checkboxMasters[item.id])
			_jmolNotifyGroup(_jmol.checkboxMasters[item.id], isOn)
	}
}

function _jmolCbClick(ckbox, whenChecked, whenUnchecked, targetSuffix) {
  _jmolClick(ckbox.checked ? whenChecked : whenUnchecked, targetSuffix);
  if(_jmol.checkboxMasters[ckbox.id])
	_jmolNotifyGroup(_jmol.checkboxMasters[ckbox.id], ckbox.checked)
  if(_jmol.checkboxItems[ckbox.id])
	_jmolNotifyMaster(_jmol.checkboxItems[ckbox.id])
}

function _jmolCbOver(ckbox, whenChecked, whenUnchecked) {
  window.status = _jmol.scripts[ckbox.checked ? whenUnchecked : whenChecked];
}

function _jmolMouseOver(scriptIndex) {
  window.status = _jmol.scripts[scriptIndex];
}

function _jmolMouseOut() {
  window.status = " ";
  return true;
}

function _jmolSetCodebase(codebase) {
  _jmol.codebase = codebase ? codebase : ".";
  if (_jmol.debugAlert)
    alert("jmolCodebase=" + _jmol.codebase);
}

function _jmolOnloadResetForms() {
  _jmol.previousOnloadHandler = window.onload;
  window.onload =
  function() {
    with (_jmol) {
      if (buttonCount+checkboxCount+menuCount+radioCount+radioGroupCount > 0) {
        var forms = document.forms;
        for (var i = forms.length; --i >= 0; )
          forms[i].reset();
      }
      if (previousOnloadHandler)
        previousOnloadHandler();
    }
  }
}

////////////////////////////////////
/////extensions for getProperty/////
////////////////////////////////////


function _jmolEvalJSON(s,key){
 s=s+""
 if(!s)return []
 if(s.charAt(0)!="{"){
	if(s.indexOf(" | ")>=0)s=s.replace(/\ \|\ /g, "\n")
	return s
 }
 var A = eval("("+s+")")
 if(!A)return
 if(key && A[key])A=A[key]
 return A
}

function _jmolEnumerateObject(A,key){
 var sout=""
 if(typeof(A) == "string" && A!="null"){
	sout+="\n"+key+"=\""+A+"\""
 }else if(!isNaN(A)||A==null){
	sout+="\n"+key+"="+(A+""==""?"null":A)
 }else if(A.length){
    sout+=key+"=new Array()"
    for(var i=0;i<A.length;i++){
	sout+="\n"
	if(typeof(A[i]) == "object"||typeof(A[i]) == "array"){
		sout+=_jmolEnumerateObject(A[i],key+"["+i+"]")
	}else{
		sout+=key+"["+i+"]="+(typeof(A[i]) == "string" && A[i]!="null"?"\""+A[i].replace(/\"/g,"\\\"")+"\"":A[i])
	}
    }
 }else{
    if(key != ""){
	sout+=key+"=new Array()"
	key+="."
    }
    
    for(var i in A){
	sout+="\n"
	if(typeof(A[i]) == "object"||typeof(A[i]) == "array"){
		sout+=_jmolEnumerateObject(A[i],key+i)
	}else{
		sout+=key+i+"="+(typeof(A[i]) == "string" && A[i]!="null"?"\""+A[i].replace(/\"/g,"\\\"")+"\"":A[i])
	}
    }
 } 
 return sout
}


function _jmolSortKey0(a,b){
 return (a[0]<b[0]?1:a[0]>b[0]?-1:0)
}

function _jmolSortMessages(A){
 if(!A || typeof(A)!="object")return []
 var B = new Array()
 for(var i=A.length-1;i>=0;i--)for(var j=0;j<A[i].length;j++)B[B.length]=A[i][j]
 if(B.length == 0) return
 B=B.sort(_jmolSortKey0)
 return B
}

/////////additional extensions //////////


function _jmolDomScriptLoad(URL, target){
 //open(URL) //to debug
 _jmol.servercall=URL
 var node = document.getElementById("_jmolScriptNode" + target)
 if (node && _jmol.browser!="msie"){
    document.getElementsByTagName("HEAD")[0].removeChild(node)
    node=null
 }
 if (node) {
   node.setAttribute("src",URL)
 } else {
   node=document.createElement("script")
   node.setAttribute("id","_jmolScriptNode" + target)
   node.setAttribute("type","text/javascript")
   node.setAttribute("src",URL)
   document.getElementsByTagName("HEAD")[0].appendChild(node)
 }
}


function _jmolExtractPostData(url){
 S=url.split("&POST:")
 var s=""
 for(var i=1;i<S.length;i++){
	KV=S[i].split("=")
	s+="&POSTKEY"+i+"="+KV[0]
	s+="&POSTVALUE"+i+"="+KV[1]
 }
 return "&url="+escape(S[0])+s
}

function _jmolLoadModel(targetSuffix,remoteURL,array,isError,errorMessage){
 //called by server, but in client
 //overload this function to customize return
 _jmol.remoteURL=remoteURL
 if(isError)alert(errorMessage)
 jmolLoadInlineArray(array,_jmol.optionalscript,false,targetSuffix)
}

//////////user property/status functions/////////

function jmolGetStatus(strStatus,targetSuffix){
 return _jmolSortMessages(jmolGetPropertyAsArray("jmolStatus",strStatus,targetSuffix))
}

function jmolGetPropertyAsArray(sKey,sValue,targetSuffix) {
 return _jmolEvalJSON(jmolGetPropertyAsJSON(sKey,sValue,targetSuffix),sKey)
}

function jmolGetPropertyAsString(sKey,sValue,targetSuffix) {
 var applet = _jmolGetApplet(targetSuffix);
 if(!sValue)sValue=""
 return (applet ? applet.getPropertyAsString(sKey,sValue) + "" : "")
}

function jmolGetPropertyAsJSON(sKey,sValue,targetSuffix) {
 if(!sValue)sValue = ""
 var applet = _jmolGetApplet(targetSuffix);
 try {
  return (applet ? applet.getPropertyAsJSON(sKey,sValue) + "" : "")
 } catch(e) {
  return ""
 }
}

function jmolGetPropertyAsJavaObject(sKey,sValue,targetSuffix) {
 if(!sValue)sValue = ""
 var applet = _jmolGetApplet(targetSuffix);
 return (applet ? applet.getProperty(sKey,sValue) : null)
}


function jmolDecodeJSON(s) {
 return _jmolEnumerateObject(_jmolEvalJSON(s),"")
}


///////// synchronous scripting ////////

function jmolScriptWait(script, targetSuffix) {
  if(!targetSuffix)targetSuffix="0"
  var Ret=jmolScriptWaitAsArray(script, targetSuffix)
  var s = ""
  for(i=Ret.length;--i>=0;)
  for(j=0;j< Ret[i].length;j++)
	s+=Ret[i][j]+"\n"
  return s
}

function jmolEvaluate(molecularMath, targetSuffix) {

  //carries out molecular math on a model

  if(!targetSuffix)targetSuffix="0"
  var result = "" + jmolGetPropertyAsJavaObject("evaluate", molecularMath, targetSuffix);
  var s = result.replace(/\-*\d+/,"")
  if (s == "" && !isNaN(parseInt(result)))return parseInt(result);
  var s = result.replace(/\-*\d*\.\d*/,"")
  if (s == "" && !isNaN(parseFloat(result)))return parseFloat(result);
  return result;
}

function jmolScriptEcho(script, targetSuffix) {
  // returns a newline-separated list of all echos from a script
  if(!targetSuffix)targetSuffix="0"
  var Ret=jmolScriptWaitAsArray(script, targetSuffix)
  var s = ""
  for(i=Ret.length;--i>=0;)
  for(j=Ret[i].length;--j>=0;)
        if (Ret[i][j][1] == "scriptEcho")s+=Ret[i][j][3]+"\n"
  return s.replace(/ \| /g, "\n")
}


function jmolScriptMessage(script, targetSuffix) {
  // returns a newline-separated list of all messages from a script, ending with "script completed\n"
  if(!targetSuffix)targetSuffix="0"
  var Ret=jmolScriptWaitAsArray(script, targetSuffix)
  var s = ""
  for(i=Ret.length;--i>=0;)
  for(j=Ret[i].length;--j>=0;)
        if (Ret[i][j][1] == "scriptStatus")s+=Ret[i][j][3]+"\n"
  return s.replace(/ \| /g, "\n")
}


function jmolScriptWaitAsArray(script, targetSuffix) {
 var ret = ""
 try{
  jmolGetStatus("scriptEcho,scriptMessage,scriptStatus,scriptError",targetSuffix)
  if (script) {
    _jmolCheckBrowser();
    var applet=_jmolGetApplet(targetSuffix);
    if (applet) ret += applet.scriptWait(script);
    ret = _jmolEvalJSON(ret,"jmolStatus")
    if(typeof ret == "object")
	return ret
  }
 }catch(e){
 }
  return [[ret]]
}



////////////   save/restore orientation   /////////////

function jmolSaveOrientation(id, targetSuffix) {  
 if(!targetSuffix)targetSuffix="0"
  return _jmol["savedOrientation"+id] = jmolGetPropertyAsArray("orientationInfo","info",targetSuffix).moveTo
}

function jmolRestoreOrientation(id, targetSuffix) {
 if(!targetSuffix)targetSuffix="0"
 var s=_jmol["savedOrientation"+id]
 if (!s || s == "")return
 s=s.replace(/1\.0/,"0")
 return jmolScriptWait(s,targetSuffix)
}

function jmolRestoreOrientationDelayed(id, delay, targetSuffix) {
 if(arguments.length < 2)delay=1;
 if(!targetSuffix)targetSuffix="0"
 var s=_jmol["savedOrientation"+id]
 if (!s || s == "")return
 s=s.replace(/1\.0/,delay)
 return jmolScriptWait(s,targetSuffix)
}

////////////  add parameter /////////////
/*
 * for adding callbacks or other parameters. Use:

   jmolSetDocument(0)
   var s= jmolApplet(....)
   s = jmolAppletAddParam(s,"messageCallback", "myFunctionName")
   document.write(s)
   jmolSetDocument(document) // if you want to then write buttons and such normally
 
 */

function jmolAppletAddParam(appletCode,name,value){
  if(value == "")return appletCode
  return appletCode.replace(/\<param/,"\n<param name='"+name+"' value='"+value+"' />\n<param")
}

///////////////auto load Research Consortium for Structural Biology (RCSB) data ///////////

function jmolLoadAjax_STOLAF_RCSB(fileformat,pdbid,optionalscript,targetSuffix){

 if(!_jmol.thismodel)_jmol.thismodel = "1crn"
 if(!_jmol.serverURL)_jmol.serverURL="http://fusion.stolaf.edu/chemistry/jmol/getajaxjs.cfm"
 if(!_jmol.RCSBserver)_jmol.RCSBserver="http://www.rcsb.org"
 if(!_jmol.defaultURL_RCSB)_jmol.defaultURL_RCSB=_jmol.RCSBserver+"/pdb/files/1CRN.CIF"
 if(!fileformat)fileformat="PDB"
 if(!pdbid)pdbid=prompt("Enter a 4-digit PDB ID:",_jmol.thismodel)
 if(!pdbid || pdbid.length != 4)return ""
 if(!targetSuffix)targetSuffix="0"
 if(!optionalscript)optionalscript=""
 var url=_jmol.defaultURL_RCSB.replace(/1CRN/g,pdbid.toUpperCase())
 if(fileformat!="CIF")url=url.replace(/CIF/,fileformat)
 _jmol.optionalscript=optionalscript
 _jmol.thismodel=pdbid
 _jmol.thistargetsuffix=targetSuffix
 _jmol.thisurl=url
 _jmol.modelArray = new Array()
 url=_jmol.serverURL+"?returnfunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix+_jmolExtractPostData(url)
 _jmolDomScriptLoad(url, targetSuffix)
 return url
}

/////////////// St. Olaf College AJAX server -- ANY URL ///////////

function jmolLoadAjax_STOLAF_ANY(url, userid, optionalscript,targetSuffix){
 _jmol.serverURL="http://fusion.stolaf.edu/chemistry/jmol/getajaxjs.cfm"
 if(!_jmol.thisurlANY)_jmol.thisurlANY = "http://www.stolaf.edu/depts/chemistry/mo/struc/data/ycp3-1.mol"
 if(!url)url=prompt("Enter any (uncompressed file) URL:", _jmol.thisurlANY)
 if(!userid)userid="0"
 if(!targetSuffix)targetSuffix="0"
 if(!optionalscript)optionalscript=""
 _jmol.optionalscript=optionalscript
 _jmol.thistargetsuffix=targetSuffix
 _jmol.modelArray = new Array()
 _jmol.thisurl = url
 url=_jmol.serverURL+"?returnfunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix+_jmolExtractPostData(url)
 _jmolDomScriptLoad(url, targetSuffix)
}


/////////////// Mineralogical Society of America (MSA) data /////////

function jmolLoadAjax_MSA(key,value,optionalscript,targetSuffix){

 if(!_jmol.thiskeyMSA)_jmol.thiskeyMSA = "mineral"
 if(!_jmol.thismodelMSA)_jmol.thismodelMSA = "quartz"
 if(!_jmol.ajaxURL_MSA)_jmol.ajaxURL_MSA="http://rruff.geo.arizona.edu/AMS/result.php?mineral=quartz&viewing=ajaxjs"
 if(!key)key=prompt("Enter a field:", _jmol.thiskeyMSA)
 if(!key)return ""
 if(!value)value=prompt("Enter a "+key+":", _jmol.thismodelMSA)
 if(!value)return ""
 if(!targetSuffix)targetSuffix="0"
 if(!optionalscript)optionalscript=""
 if(optionalscript == 1)optionalscript='load "" {1 1 1}'
 var url=_jmol.ajaxURL_MSA.replace(/mineral/g,key).replace(/quartz/g,value)
 _jmol.optionalscript=optionalscript
 _jmol.thiskeyMSA=key
 _jmol.thismodelMSA=value
 _jmol.thistargetsuffix=targetSuffix
 _jmol.thisurl=url
 _jmol.modelArray = new Array()
 loadModel=_jmolLoadModel
 _jmolDomScriptLoad(url, targetSuffix)
 return url
}



function jmolLoadAjaxJS(url, userid, optionalscript,targetSuffix){
 if(!userid)userid="0"
 if(!targetSuffix)targetSuffix="0"
 if(!optionalscript)optionalscript=""
 _jmol.optionalscript=optionalscript
 _jmol.thismodel=userid
 _jmol.thistargetsuffix=targetSuffix
 _jmol.modelArray = new Array()
 _jmol.thisurl = url
 url+="&returnFunction=_jmolLoadModel&returnArray=_jmol.modelArray&id="+targetSuffix
 _jmolDomScriptLoad(url, targetSuffix)
}


//// in case Jmol library has already been loaded:

}catch(e){}

///////////////moving atoms //////////////

// HIGHLY experimental!!

function jmolSetAtomCoord(i,x,y,z,targetSuffix){
    _jmolCheckBrowser();
      var applet=_jmolGetApplet(targetSuffix);
      if (applet) applet.getProperty('jmolViewer').setAtomCoord(i,x,y,z)
}

function jmolSetAtomCoordRelative(i,x,y,z,targetSuffix){
    _jmolCheckBrowser();
      var applet=_jmolGetApplet(targetSuffix);
      if (applet) applet.getProperty('jmolViewer').setAtomCoordRelative(i,x,y,z)
}


///////////////applet fake for testing buttons/////////////


if(document.location.search.indexOf("NOAPPLET")>=0){
	jmolApplet = function(w){
		var s="<table style='background-color:black' width="+w+"><tr height="+w+">"
		+"<td align=center valign=center style='background-color:white'>"
		+"Applet would be here"
		+"<p><textarea id=fakeApplet rows=5 cols=50></textarea>"
		+"</td></tr></table>"
		return _jmolDocumentWrite(s)
	}

	_jmolFindApplet = function(){return jmolApplet0}

	jmolApplet0 = {
	 script: function(script){document.getElementById("fakeApplet").value="\njmolScript:\n"+script}
	,scriptWait: function(script){document.getElementById("fakeApplet").value="\njmolScriptWait:\n"+script}	
	,loadInline: function(data,script){document.getElementById("fakeApplet").value="\njmolLoadInline data:\n"+data+"\n\nscript:\n"+script}
	}
}


///////////////////////////////////////////

//new 9:49 AM 3/6/2007:

//both w and h are optional. 
//if either is between 0 and 1, then it is taken as percent/100.
//if either is greater than 1, then it is taken as a size. 
function jmolResize(w,h) {
 _jmol.alerted = true;
 var percentW = (!w ? 100 : w <= 1  && w > 0 ? w * 100 : 0)
 var percentH = (!h ? percentW : h <= 1 && h > 0 ? h * 100 : 0)
 if (_jmol.browser=="msie") {
   var width=document.body.clientWidth;
   var height=document.body.clientHeight;
 } else {
   var netscapeScrollWidth=15;
   var width=window.innerWidth - netscapeScrollWidth;
   var height=window.innerHeight-netscapeScrollWidth;
 }
 var applet = _jmolGetApplet(0);
 if(!applet)return;
 applet.style.width = (percentW ? width * percentW/100 : w)+"px"
 applet.style.height = (percentH ? height * percentH/100 : h)+"px"
 title=width +  " " + height + " " + (new Date())
}
// ]]]]></xsl:text>
<xsl:text disable-output-escaping="yes">></xsl:text>
  </xsl:template>

  <xsl:template name="css-style">
    <xsl:text>
      <![CDATA[
        html       {
                     height:100%;
                     max-height:100%;
                     padding:0;
                     margin:0;
                     border:0;
                     background:#fff;
                     overflow: hidden;
                   }
        body       {
                     font-family: serif;
                     background: #ffffff;
                     height:100%;
                     max-height:100%;
                     overflow:hidden;
                     padding:0;
                     margin:0;
                     border:0;
                   }
        table      { 
		     border-collapse: collapse; 
		     }
	table.prop { 
	  	     text-align: right; 
	             border-collapse: collapse; 
	             border-left: hidden; 
		     border-right: hidden;
		     border-top: 1px solid Gray; 
		     border-bottom: 1px solid Gray; 
		     }
        table.structure { background: #ffffff; }

        .step       { 
                      border: 1px solid Gray;
                    }
        th.step     {
                      background: #aa2222;
                    }
        td.step     {
                      font-family: monospace;
                      background: #cc9999;
                    }
        td.stepnum { background: #ffffff; ; }

        .coords { border: 1px solid Gray;}

	.graph     {
                     text-align: left;
                   }
	
	th        { font-weight: bold; }
	td        { padding-left: 7px; padding-right: 7px;}
	.bigTitle 
                  {
                    color: #ffffff; 
                    background: Navy;    
                    font-weight: bold; 
                    margin: 0px; 
                    padding: 2px;
                    font-size: xx-large;
                  }
	.divisionTitle {
                  }
        .listTitle
                  {
                    font-weight: 900;
                    font-size: x-large;
                    margin-top: 2.5ex;
                    margin-bottom: 2.5ex;
                  }
        .foldout
                  {
                    font-weight: 900;
                    font-size: x-large;
                    margin-top: 2.5ex;
                    margin-bottom: 2.5ex;
		    }
	.eigen    { text-align: right; padding-left: 7px; padding-right: 7px; }
	.band     { vertical-align: text-top; }
	.toplevel { display: block; font-weight: 400; margin-bottom: 0; }
        .moduleDiv {color: #ffffff;
                    background: #4682B4;
                    font-weight: bold;
                    font-size: x-large;
                    border-top-width: 0px;
                    border-left-width: 0px;
                    border-right-width: 5px;
                    border-bottom-width: 5px;
                    border-color: #7dB7FF;
                    border-style: solid;
                    }
        .moduletitle {
                    padding: 5px;
                    margin-top: 10px;
                    margin-bottom: 10px;
                     }
        .module { text-align:left;}
        .steptitle   {
                    padding: 5px;
                    margin-top: 10px;
                    margin-bottom: 10px;
                     }
        .switch      { color: #ffffff;
                       background: #4682B4;
                       font-weight: bold;
                       cursor: pointer;
                       display: inline;
                       font-size: medium; }
	.sublevel { font-weight: normal; margin-left: 20px; margin-top: 0; line-height: 14px; }
        .paramname {color: #0000ff; }
        .paramvalue {color: #ff0000; }
        #head        {
                       position:absolute; margin:0; top:0; left:0; display:block; width:100%; height:50px; z-index:5; color:#fff; background: Navy;
                     }
        #foot        {
                       position:absolute; margin:0; bottom:0; left:0; display:block; width:100%; height:25px; background:rgb(233,238,242); font-size:0.8em; z-index:5; text-align:right; color:rgb(157,78,84);
                     }
        #maindisplay {
                       position:absolute;
                       left:0;
                       top:50px;
                       bottom:25px;
                       z-index: 4;
                       width:80%;
                       overflow:auto;
                     }
        #dictdisplay {
                       position:absolute;
                       left:80%;
                       top:50px;
                       bottom:25px;
                       z-index: 4;
                       width:20%;
                       overflow:auto;
                     }
        * html #maindisplay, * html #dictdisplay {
                       height:100%;
                       top:0;
                       bottom:0;
                       border-top:50px solid #fff;
                       border-bottom:25px solid #fff;}
        .innerMain  {
                       display:block;
                       padding:0 10px 10px 10px;
                    }
        .innerDict {
                       display:block;
                       padding:0 10px 10px 10px;
                       padding-bottom:300%;
                    }

        .dictEntry  { 
                       font-family: sans-serif;
                       font-weight: bold;
                       font-size: medium;
                    }
        .dictDefinition { 
                       font-family: serif;
                       font-weight: normal;
                       font-size: small; 
                         }
        .dictDescription { 
                       font-family: serif;
                       font-weight: normal;
                       font-size: small; 
                       font-style: italic;
                         }

        .dictRef { font-size: small;
                   font-style: italic; }
        .dotted { border-bottom:dotted 1px #000000; }
        .togglejmolsource { font-size: small; font-style: italic; }
	.graph .label { font-style: italic; }
      ]]>
    </xsl:text>
  </xsl:template>

  <xsl:template name="mainJavascript">
    <xsl:text>
      //<![CDATA[
function escapeEntities(S)  
{  
  return S.replace(/&/g, "&amp;").
    replace(/</g, "&lt;").
    replace(/>/g, "&gt;").
    replace(/\'/, "&apos;").
    replace(/\"/, "&quot;");
};

function getCMLNodeById(id) {
  var nl = document.getElementsByTagNameNS("http://www.xml-cml.org/schema", "cml");
  for (i = 0; i<nl.length; i++) {
    if (nl.item(i).getAttribute("id")==id) {
      return nl.item(i);
    }
  }
  return null;
};

function serializeDomNode(node) {
  switch(node.nodeType) {
  case 1:
    nsURI = node.namespaceURI;
    if (node.namespaceURI==nsURI) {
      var s = ["<"+node.localName];
      for (var i = 0; i<node.attributes.length; i++) {
	var a = node.attributes.item(i);
	if (!a.namespaceURI) {
	  s.push(" "+a.nodeName+"=\""+escapeEntities(a.value)+"\"");
	  }
	}
      s.push(">");
      for (var i = 0; i<node.childNodes.length; i++) {
	var n = node.childNodes.item(i);
	s.push(serializeDomNode(n));
      }
      s.push("</"+node.localName+">");
      return s.join("");
    }
    return "";
  case 3:
    return escapeEntities(node.data);
  }
};

function toggleButton(button, submenu) { 
  if (document.getElementById(submenu).style.display == "none") {
    document.getElementById(submenu).style.display = "block";
    button.setAttribute('value', 'Hide');
  }
  else {
    document.getElementById(submenu).style.display = "none";
    button.setAttribute('value', 'Show');
  }
};

function toggleJmol(sz, inputNode, thisId, parentId) {
  // Grab object node to be created.
  var divNode = document.getElementById(parentId);
  
  if (inputNode.getAttribute('value')=="Deactivate Jmol viewer") {
    s = "<object style=\"display:none\"/>"
      divNode.innerHTML = s;
    divNode.style.display = "none";
    var newMessage = 'Activate Jmol viewer';
  }
  else {
    var cmlS = serializeDomNode(getCMLNodeById(thisId));
    _jmolDocumentWrite = function (t) { return t; };
    var s = jmolAppletInline(sz, escapeEntities(cmlS), script="background white", nameSuffix=thisId);
    divNode.innerHTML = s;
    divNode.style.display = "block";
    var newMessage = 'Deactivate Jmol viewer';
  }
  inputNode.setAttribute('value', newMessage);
};

function reloadApplet(p) {
  if (p.getAttribute("value")=="Deactivate Jmol viewer") {
    p.onclick();
    p.onclick();
  };
};

function makeJmolLocal(n) {
  _jmol.codebase = " file:///usr/local/jmol/";
  fs = $(".togglejmolsource").get();
  for (f in fs) {
    fs[f].source[0].checked = true;
    fs[f].source[1].checked = false;
    p = fs[f].previousSibling;
    reloadApplet(p);
  };
};

function makeJmolRemote(n) {
  _jmol.codebase = " https://data.eminerals.org/ccViz/jmol/";
  fs = $(".togglejmolsource").get();
  for (f in fs) {
    fs[f].source[0].checked = false;
    fs[f].source[1].checked = true;
    p = fs[f].previousSibling;
    reloadApplet(p);
  };
};

function toggleJmolAnimation(sz, inputNode) {
  // Grab object node to be created.
  var divNode = document.getElementById("jmolanimation");
  
  if (inputNode.getAttribute('value')=="Deactivate Jmol viewer") {
    o = "<object style=\"display:none\"/>";
    divNode.innerHTML = o;
    divNode.style.display = "none";
    var newMessage = 'Activate Jmol viewer';
  }
  else {
    cmlSteps = $(".stepcontents").get();
    var s = ['<cml:cml xmlns:cml="http://www.xml-cml.org/schema">'];
    for (c in cmlSteps) {
      cmlStep = cmlSteps[c].getElementsByTagNameNS("http://www.xml-cml.org/schema", "cml")[0];
      if (cmlStep) {
        s.push(serializeDomNode(cmlStep));
      };
    }
    s.push('</cml:cml>');
    _jmolDocumentWrite = function (t) { return t; };
    var o = jmolAppletInline(sz, escapeEntities(s.join("")), script="background white", nameSuffix="anim");
    divNode.innerHTML = o;
    divNode.style.display = "block";
    var newMessage = 'Deactivate Jmol viewer';
  }
  inputNode.setAttribute('value', newMessage);
};

jQuery(document).ready(function(){
  $(".clickable").append(" ▸");
  $(".clickable").click(function() {
// We need to kill all Java objects when we do this, or Safari
// will hang.
    jmols = $(this).next().find(".togglejmol").get();
    for (j in jmols) {
      if (jmols[j].getAttribute("value")=="Deactivate Jmol viewer") {
        jmols[j].onclick();
      };
    };
    $(this).text($(this).text().replace(" ▾"," ▴"));
    $(this).text($(this).text().replace(" ▸"," ▾"));
    $(this).next().toggle("slow");
    $(this).text($(this).text().replace(" ▴"," ▸"));
  }).next().hide();
  $("#initialmetadata").text($("#initialmetadata").text().replace(" ▸"," ▾"));
  $("#initialmetadata").next().show();
});

function plottable(id, xAxis, yAxes) {

  data = [];
  for (i in yAxes) {
    var d_ = [];
    for (j in xAxis) {
      d_.push([xAxis[j], yAxes[i].data[j]]);
    }
    data.push( {label:yAxes[i].name+"/"+yAxes[i].units, data:d_} )
  }
  var p = $(id);

  if (p.css("display")!="none") {
    p.width(500);
    p.height(300);
    // setup plot

    var options = {
        legend: { show: true },
        lines: { show: true },
        points: { show: false },
        shadowSize: 0,
        yaxis: { noTicks: 10 },
        selection: { mode: "xy" }
    };

    if (xAxis.length < 20) {
      options["points"] = {show: true};
    };

    var plot = $.plot(p, data, options);

    p.bind("selected", function (event, area) {
        // do the zooming
        plot = $.plot(p, data,
                      $.extend(true, {}, options, {
                          xaxis: { min: area.x1, max: area.x2 },
                          yaxis: { min: area.y1, max: area.y2 }
                      }));
    });
  };
};

      //]]>
    </xsl:text>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/lattice.xsl << "EOF"
<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:str="http://exslt.org/strings"
        xmlns="http://www.w3.org/1999/xhtml"
        extension-element-prefixes="str"
        >

  <xsl:template match="cml:crystal"/>
  <xsl:template match="cml:lattice"/>
<!-- cmlCore:crystal -->  
  <xsl:template match="cml:crystal" mode="structure">
    <p/>
    <div class="listTitle">Crystal Parameters</div>
    <xsl:variable name="lenUnits">
      <xsl:choose>
        <xsl:when test="cml:scalar">Ang</xsl:when>
        <xsl:when test="cml:cellParameter">
          <xsl:choose>
            <xsl:when test="cml:cellParameter[@parameterType='length']/@units">
              <xsl:value-of select="cml:cellParameter[@parameterType='length']/@units"/>
            </xsl:when>
            <xsl:otherwise>Ang</xsl:otherwise>
          </xsl:choose>
        </xsl:when>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="angUnits">
      <xsl:choose>
        <xsl:when test="cml:scalar">degrees</xsl:when>
        <xsl:when test="cml:cellParameter">
          <xsl:choose>
            <xsl:when test="cml:cellParameter[@parameterType='angle']/@units">
              <xsl:value-of select="cml:cellParameter[@parameterType='angle']/@units"/>
            </xsl:when>
            <xsl:otherwise>degrees</xsl:otherwise>
          </xsl:choose>
        </xsl:when>
      </xsl:choose>
    </xsl:variable>
               
    <table>
      <tr> 
        <th colspan="3">Crystal lengths (<xsl:value-of select="$lenUnits"/>)</th>
      </tr>
      <tr>
        <xsl:choose>
          <xsl:when test="cml:scalar">
            <td><xsl:value-of select="cml:scalar[position() = 1]"/></td>
            <td><xsl:value-of select="cml:scalar[position() = 2]"/></td>
            <td><xsl:value-of select="cml:scalar[position() = 3]"/></td>
          </xsl:when>
          <xsl:when test="cml:cellParameter">
            <xsl:variable name="cellParameters" value="str:tokenize(cml:cellParameter[@parameterType='length']/text())"/>
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='length'])[1]"/></td>       
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='length'])[2]"/></td>       
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='length'])[3]"/></td>       
          </xsl:when>
        </xsl:choose>
      </tr>  
      <tr>
        <th colspan="3">Crystal angles (<xsl:value-of select="$angUnits"/>)</th>
      </tr>
      <tr>
        <xsl:choose>
          <xsl:when test="cml:scalar">
            <td><xsl:value-of select="cml:scalar[position() = 4]"/></td>
            <td><xsl:value-of select="cml:scalar[position() = 5]"/></td>
            <td><xsl:value-of select="cml:scalar[position() = 6]"/></td>
          </xsl:when>
          <xsl:when test="cml:cellParameter">
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='angle'])[1]"/></td>       
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='angle'])[2]"/></td>       
            <td><xsl:value-of select="str:tokenize(cml:cellParameter[@parameterType='angle'])[3]"/></td>       
          </xsl:when>
        </xsl:choose>
      </tr>
    </table>
  </xsl:template>

  <xsl:template match="cml:lattice" mode="structure">
    <p/>
    <div class="listTitle">Lattice Parameters</div>
    <table>
      <tr><th colspan="3">Lattice Vectors</th></tr>
      <xsl:for-each select="cml:latticeVector">
        <tr>
          <td><xsl:value-of select="str:tokenize(text())[1]"/></td>
          <td><xsl:value-of select="str:tokenize(text())[2]"/></td>
          <td><xsl:value-of select="str:tokenize(text())[3]"/></td>
        </tr>
      </xsl:for-each>
    </table>
  </xsl:template>
  
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/loop.xsl << "EOF"
<?xml version="1.0"?>
<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
	>

  <xsl:template name="rows-for-loop">
    <!--This template handles the rows of matrices-->
    <xsl:param name="i" select="0"/>
    <xsl:param name="increment" select="1"/>
    <xsl:param name="testValue"/>
    <xsl:param name="innerTestValue"/>
    <xsl:param name="outputString" select="''"/>
    <xsl:variable name="testPassed">
      <xsl:choose>
	<xsl:when test="$i &lt;= $testValue">
	  <xsl:text>true</xsl:text>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:text>false</xsl:text>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="continueString">
      <xsl:call-template name="modify-string-for-loop">
	<xsl:with-param name="i" select="1"/>
	<xsl:with-param name="string" select="$outputString"/>
	<xsl:with-param name="colsNumber" select="$innerTestValue"/>
      </xsl:call-template>
    </xsl:variable>
    <xsl:if test="$testPassed = 'true'">
      <tr class="eigen">
	<xsl:call-template name="cols-for-loop">
	  <xsl:with-param name="i" select="1"/>
	  <xsl:with-param name="increment" select="1"/>
	  <xsl:with-param name="testValue" select="$innerTestValue"/>
	  <xsl:with-param name="outputString" select="$outputString"/>
	</xsl:call-template>
      </tr>

      <xsl:call-template name="rows-for-loop">
	<xsl:with-param name="i" select="$i + $increment"/>
	<xsl:with-param name="increment" select="$increment"/>
	<xsl:with-param name="testValue" select="$testValue"/>
	<xsl:with-param name="innerTestValue" select="$innerTestValue"/>
	<xsl:with-param name="outputString" select="$continueString"/>
      </xsl:call-template>
    </xsl:if>
    
  </xsl:template>

  <xsl:template name="cols-for-loop">
    <!-- This template handles the columns of the matrices -->
    <xsl:param name="i" select="0"/>
    <xsl:param name="increment" select="1"/>
    <xsl:param name="testValue"/>
    <xsl:param name="outputString" select="''"/>
    <xsl:variable name="testPassed">
      <xsl:choose>
	<xsl:when test="$i &lt;= $testValue">
	  <xsl:text>true</xsl:text>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:text>false</xsl:text>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

    <xsl:if test="$testPassed = 'true'">
      <td>
	<xsl:if test="string-length($outputString)>1">
	  <xsl:value-of select="format-number(substring-before($outputString, ' '), '0.0000')"/>
	</xsl:if>
      </td>

      <xsl:call-template name="cols-for-loop">
	<xsl:with-param name="i" select="$i + $increment"/>
	<xsl:with-param name="increment" select="$increment"/>
	<xsl:with-param name="testValue" select="$testValue"/>
	<xsl:with-param name="outputString" select="substring-after($outputString, ' ')"/>
      </xsl:call-template>
    </xsl:if>
    
  </xsl:template>

  <xsl:template name="modify-string-for-loop">
    <!--
      This template modifies the string passed to it, to remove the parts
      which are removed as part of the inner for loop i.e. the rows-for-loop template
    -->
    <xsl:param name="i" select="1"/>
    <xsl:param name="string" select="''"/>
    <xsl:param name="colsNumber" select="0"/>
    <xsl:variable name="testPassed">
      <xsl:choose>
	<xsl:when test="$i &lt;= $colsNumber">
	  <xsl:text>true</xsl:text>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:text>false</xsl:text>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

    <xsl:if test="$testPassed = 'true'">
      <xsl:call-template name="modify-string-for-loop">
	<xsl:with-param name="i" select="$i + 1"/>
	<xsl:with-param name="colsNumber" select="$colsNumber"/>
	<xsl:with-param name="string" select="substring-after($string, ' ')"/>
      </xsl:call-template>
    </xsl:if>
    <xsl:if test="not($testPassed = 'true')">
      <xsl:value-of select="$string"/>
    </xsl:if>

  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/matrix.xsl << "EOF"
<xsl:stylesheet version="1.0"
        xmlns="http://www.w3.org/1999/xhtml"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:str="http://exslt.org/strings"
        extension-element-prefixes="str"
	>

  <xsl:import href="loop.xsl"/>

  <xsl:template match="cml:matrix">
    <xsl:param name="rows" select="@rows"/>
    <xsl:param name="cols" select="@columns"/>
    <xsl:param name="plottable" select="@role='plottable'"/>

    <xsl:variable name="dataString" select="concat(normalize-space(.),' ')"/>
    <table class="prop">
      <tr>
	<th colspan="{$cols}">
	  <xsl:call-template name="get.dictionary.reference.html">
            <xsl:with-param name="dictRef" select="@dictRef"/>
            <xsl:with-param name="value" select="@value"/>
          </xsl:call-template>
	  <xsl:text> (</xsl:text>
	  <xsl:value-of select="@units"/>
	  <xsl:text>) </xsl:text>
  	</th>
      </tr>

      <xsl:call-template name="rows-for-loop">
        <xsl:with-param name="i" select="1"/>
        <xsl:with-param name="increment" select="1"/>
        <xsl:with-param name="testValue" select="$rows"/>
        <xsl:with-param name="innerTestValue" select="$cols"/>
        <xsl:with-param name="outputString" select="$dataString"/>
      </xsl:call-template>
    </table>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/metadata.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== METADATA =========================-->

<xsl:stylesheet version="1.0" 
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns="http://www.w3.org/1999/xhtml"
        xmlns:cml="http://www.xml-cml.org/schema"
        >

  <xsl:template match="cml:metadataList">
    <xsl:if test="count(cml:metadata)&gt;0">
      <ul class="metadata"><xsl:apply-templates select="cml:metadata"/></ul>
    </xsl:if>
    <hr/>
  </xsl:template>

  <xsl:template match="cml:metadata">  
   <xsl:choose>
    <xsl:when test="parent::cml:metadataList">
     <li>
      <xsl:value-of select="@name"/><xsl:text>: </xsl:text>
      <i><xsl:value-of select="@content"/></i>
     </li>
    </xsl:when>
    <xsl:otherwise>
     <ul><li>
      <xsl:value-of select="@name"/><xsl:text>: </xsl:text>
      <i><xsl:value-of select="@content"/></i>
     </li></ul>
    </xsl:otherwise>
   </xsl:choose>
  </xsl:template>
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/module.xsl << "EOF"
<?xml version="1.0" encoding="utf-8"?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
	>

  <xsl:import href="toby_graph.xsl"/>

  <xsl:template match="cml:module[not(@role) or @role!='plottable']">
    <xsl:param name="title" select="true"/>
    <xsl:variable name="uid" select="generate-id()"/>
    <xsl:choose>
      <xsl:when test="@role='step'">
         <xsl:call-template name="step"/>
      </xsl:when>
      <xsl:otherwise>
        <div class="module">
           <xsl:if test="$title">
	     <div class="moduletitle clickable moduleDiv">
	       <xsl:value-of select="@title"/>
	     </div>
	   </xsl:if>
	   <div>
	     <xsl:apply-templates select="*"/>
	   </div>
	   <xsl:if test=".//cml:molecule">
	     <div class="foldout clickable">Structure</div>
	     <div>
	       <xsl:call-template name="makejmol"/>
	     </div>
	     <hr/>
	   </xsl:if>
	</div>
       </xsl:otherwise>
    </xsl:choose>
  </xsl:template>

<!-- Match Any Step -->
  <xsl:template name="step">
    <xsl:variable name="uid" select="generate-id()"/>
    <xsl:variable name="num">
      <xsl:choose>
        <xsl:when test="@serial">
	  <xsl:value-of select="@serial"/>
	</xsl:when>
        <xsl:otherwise>
	  <xsl:value-of select="count(preceding-sibling::cml:module[@role='step']) + 1"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:choose>
      <!-- If we are in a child step; ie we have direct parent steps;
           then we don't want (at this stage, anyway) to output lots of
           crap. Instead, a quick table (and maybe graph) of everything
           that's going on is fine. -->
      <xsl:when test="ancestor::cml:module[@role='step']">
         <xsl:variable name="count">
          <xsl:number count="cml:module[@role='step']"/>
        </xsl:variable>
	<!-- only output the table on the first step. -->
        <xsl:if test="$count=1">
	  <xsl:variable name="thisId" select="generate-id()"/>
          <div class="listTitle"><xsl:value-of select="@dictRef"/> Steps</div>
          <div>Table <input type="button" value="Show" onclick="js:toggleButton(this, &quot;{$thisId}&quot;)"/></div>
          <table class="step" style="display:none;" id="{$thisId}">
            <tr class="step"><th class="step"><xsl:value-of select="@dictRef"/> Step</th>
	      <xsl:for-each select="cml:propertyList/cml:property">
	        <xsl:variable name="thisDictRef" select="@dictRef"/>
		<!-- Only output properties that are there for every SCF step. Should really build up a list here .-->
                <xsl:if test="count(../../../cml:module[@role='step']/cml:propertyList/cml:property[@dictRef=$thisDictRef]) = (count(../../../cml:module[@role='step'])-1)">
	          <th class="step">
	            <xsl:call-template name="get.dictionary.reference.html">
                      <xsl:with-param name="dictRef" select="@dictRef"/>
                      <xsl:with-param name="title" select="@title"/>
                    </xsl:call-template>
	            <xsl:text>(</xsl:text>
	            <xsl:value-of select="cml:scalar/@units"/>
	            <xsl:text>)</xsl:text>
	          </th>
		</xsl:if>
	      </xsl:for-each>
	    </tr>
            <xsl:for-each select="../cml:module[@role='step']">
	      <!-- do not output last step for siesta SCF FIXME -->
	      <xsl:if test="position() != last()">
              <tr class="step">
	        <td class="stepnum">
                  <xsl:choose>
                    <xsl:when test="@serial">
                      <xsl:value-of select="@serial"/>
                    </xsl:when>
                    <xsl:otherwise>
                      <xsl:value-of select ="position()"/>
                    </xsl:otherwise>
                  </xsl:choose>
                </td>
                <xsl:for-each select="cml:propertyList/cml:property/cml:scalar"> 
	          <xsl:variable name="thisDictRef" select="../@dictRef"/>
                  <xsl:if test="count(../../../../cml:module[@role='step']/cml:propertyList/cml:property[@dictRef=$thisDictRef]) = (count(../../../../cml:module[@role='step'])-1)">
	            <td class="step"><xsl:value-of select="."/></td>
		  </xsl:if>
                </xsl:for-each>
	      </tr>
	      </xsl:if>
            </xsl:for-each>
          </table>
        </xsl:if>
      </xsl:when> <!-- child step -->
      <xsl:otherwise>
        <xsl:if test="(count(preceding-sibling::cml:module[@role='step'])+1) mod $stepinterval = 0">
        <div class="module">
          <div class="steptitle clickable moduleDiv">
            <a><xsl:value-of select="@dictRef"/> Step <xsl:value-of select="$num"/></a>
          </div>
          <div class="sublevel stepcontents" id="{$uid}">
            <xsl:apply-templates select="*"/>
	  <!-- here put graphs of substeps ... -->
	  <!-- <xsl:if test="@dictRef = 'CG' or dictRef = 'MD'">
	    <xsl:variable name="SCFnodeSet1">
	      <xsl:call-template name="selectNestedGraphNodes">
		<xsl:with-param name="nodes" select="./cml:module[@role='step']"/>
		<xsl:with-param name="stepType" select="'SCF'"/>
		<xsl:with-param name="propertyName" select="'siesta:Eharrs'"/>
	      </xsl:call-template>
	    </xsl:variable>
	    <xsl:variable name="SCFgraph1">
	      <xsl:call-template name="drawGraph">
		<xsl:with-param name="graphTitle" select="'Harris energy'"/>
		<xsl:with-param name="xAxisTitle" select="'SCF Step'"/>
		<xsl:with-param name="yAxisTitle" select="'Energy / eV'"/>
		<xsl:with-param name="pointSet" select="exsl:node-set($SCFnodeSet1)"/>
	      </xsl:call-template>
	    </xsl:variable>
	    <div><xsl:copy-of select="$SCFgraph1"/></div>
	  </xsl:if> -->
	  <xsl:if test="cml:molecule">	    
	    <div class="foldout clickable">Structure</div>
	    <div>
	      <xsl:call-template name="makejmol"/>
	    </div>
	    <hr/>
	  </xsl:if>
	  </div>
        </div>
        </xsl:if>
      </xsl:otherwise>
    </xsl:choose> 
  </xsl:template>
  
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/parameter.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
	>

  <xsl:template match="cml:parameter">
    <xsl:choose>
    
    <!-- If single parameter then place in a table -->
      <xsl:when test="not(parent::cml:parameterList)">
	<p/>
        <table>
	  <tr>
            <td>

              <xsl:call-template name="get.dictionary.reference.html">
                <xsl:with-param name="dictRef" select="@dictRef"/>
                <xsl:with-param name="title" select="@name"/>
              </xsl:call-template>
            </td>
            <td><xsl:if test="@value"><xsl:value-of select="@value"/></xsl:if></td>
            <xsl:if test="cml:scalar"><xsl:apply-templates select="cml:scalar"/></xsl:if>
            <xsl:if test="cml:array"><xsl:apply-templates select="cml:array"/></xsl:if>
	    <xsl:if test="cml:matrix"><xsl:apply-templates select="cml:matrix"/></xsl:if>
          </tr>
        </table>
      </xsl:when>

    <!-- If parameter list then place all properties in a single table -->

      <xsl:otherwise>
	<tr>
	  <td class="paramname">
	    <xsl:call-template name="get.dictionary.reference.html">
	      <xsl:with-param name="dictRef" select="@dictRef"/>
	      <xsl:with-param name="title" select="@name"/>
	    </xsl:call-template>
	  </td>

    <!-- The parameter value *should* be in a scalar/array/matrix child.
         Sometimes it is in the value attribute though, so we check below
         That option will be removed later on since FoX never does that. -->

          <td class="paramvalue">
            <xsl:choose>
              <xsl:when test="@value">
              <!-- When it is in @value, we can't tell the datatype unless we try: -->
                <xsl:choose>
	          <xsl:when test="string(number(@value)) != 'NaN'">
	            <xsl:value-of select="format-number(@value, '0.0000')"/>
	          </xsl:when>
	          <xsl:otherwise>
	            <xsl:value-of select="@value"/>
	          </xsl:otherwise>
	        </xsl:choose>
              </xsl:when>
              <xsl:otherwise>
                <xsl:if test="cml:scalar"><xsl:apply-templates select="cml:scalar"/></xsl:if>
                <xsl:if test="cml:array"><xsl:apply-templates select="cml:array"/></xsl:if>
                <xsl:if test="cml:matrix"><xsl:apply-templates select="cml:matrix"/></xsl:if>
              </xsl:otherwise>
            </xsl:choose>
          </td>
        </tr>
      </xsl:otherwise>
    </xsl:choose>
  </xsl:template>
    
  <xsl:template match="cml:parameterList">
    <xsl:apply-templates select="@title"/>
    <table><xsl:apply-templates select="*"/></table><hr/>
  </xsl:template>
  
<!-- @title List -->
  <xsl:template match="@title">
    <div class="listTitle"><xsl:value-of select="."/></div>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/plottable.xsl << "EOF"
<?xml version="1.0"?>
<xsl:stylesheet version="1.0"
        xmlns="http://www.w3.org/1999/xhtml"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:str="http://exslt.org/strings"
        extension-element-prefixes="str"
	>

  <xsl:template match="cml:module[@role='plottable']">
    <!-- We expect there to be multiple arrays in here.
    The first is a list of x values; the others are all
    sets of y-values to be independently plotted. -->
    <xsl:variable name="x-values">
      <xsl:call-template name="get-array-as-javascript-array">
        <xsl:with-param name="text-input" select="cml:property[1]/cml:array/text()"/>
      </xsl:call-template>
    </xsl:variable>
    <xsl:variable name="y-values">
      <xsl:text>[</xsl:text>
      <xsl:for-each select="cml:property[position()!=1]/cml:array">
	<xsl:text>{ "name":"</xsl:text><xsl:value-of select="../@dictRef"/><xsl:text>", "units":"</xsl:text><xsl:value-of select="@units"/><xsl:text>", "data":</xsl:text>
	<xsl:call-template name="get-array-as-javascript-array">
	  <xsl:with-param name="text-input" select="text()"/>
	</xsl:call-template>
	<xsl:text>}</xsl:text>
	<xsl:if test="position()!=last()"><xsl:text>,</xsl:text></xsl:if>
      </xsl:for-each>
      <xsl:text>]</xsl:text>
    </xsl:variable>
    <div class="graph">
      <div class="title"><xsl:value-of select="@title"/></div>
      <div>
	<xsl:call-template name="draw-graph">
	  <xsl:with-param name="graphId" select="generate-id()"/>
	  <xsl:with-param name="x-values" select="$x-values"/>
	  <xsl:with-param name="y-values" select="$y-values"/>
	</xsl:call-template>
      </div>
      <div class="label">
	<xsl:text>Abscissa: </xsl:text>
	<xsl:value-of select="cml:property[1]/@dictRef"/>
	<xsl:text>/</xsl:text>
	<xsl:value-of select="cml:property[1]/cml:array/@units"/>
      </div>
    </div>
    <hr/>
  </xsl:template>


  <xsl:template name="get-array-as-javascript-array">
    <xsl:param name="text-input"/>
    <xsl:text>[</xsl:text>
    <xsl:for-each select="str:tokenize($text-input)">
      <xsl:value-of select="."/>
      <xsl:if test="position()!=last()">
	<xsl:text>,</xsl:text>
      </xsl:if>
    </xsl:for-each>
    <xsl:text>]</xsl:text>
  </xsl:template>


  <xsl:template name="draw-graph">
    <xsl:param name="graphId"/>
    <xsl:param name="x-values"/>
    <xsl:param name="y-values"/>
    <input type="button" value="Show" onclick="js:toggleButton(this, &quot;{$graphId}&quot;); plottable(&quot;#{$graphId}&quot;, {$x-values}, {$y-values})"/><br/>
    <div style="display:none;" id="{$graphId}"/>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/property.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== PROPERTIES =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
	>


  <xsl:template match="cml:property">
    <xsl:choose>
      <xsl:when test="not(parent::cml:propertyList)">
        <br/>
	<table><tr><xsl:call-template name="addProperty"/></tr></table>
      </xsl:when>
      <xsl:otherwise>
        <xsl:call-template name="addProperty"/>
      </xsl:otherwise>
    </xsl:choose>
  </xsl:template>
  
  
  <xsl:template name="addProperty">
   <tr>
     <td align="left">
       <b>
	 <xsl:call-template name="get.dictionary.reference.html">
	   <xsl:with-param name="dictRef" select="@dictRef"/>
	   <xsl:with-param name="title" select="@title"/>
	 </xsl:call-template>
       </b>
     </td>
     <xsl:choose>
       <!-- Must special-case scalar because units are treated differently -->
       <xsl:when test="cml:scalar">
	 <xsl:apply-templates select="cml:scalar"/>
       </xsl:when>
       <xsl:otherwise>
	 <td align="right">
	   <xsl:choose>
	     <xsl:when test="cml:array">
	       <xsl:apply-templates select="cml:array"/>
	     </xsl:when>
	     <xsl:when test="cml:matrix">
	       <xsl:apply-templates select="cml:matrix"/>
	     </xsl:when>
	     <xsl:when test="cml:table">
	       <xsl:apply-templates select="cml:table"/>
	     </xsl:when>
	   </xsl:choose>
	 </td>
	 <td align="left"><xsl:call-template name="add.units"/><p><br/></p></td>
       </xsl:otherwise>
     </xsl:choose>
   </tr>
  </xsl:template>

  <xsl:template match="cml:propertyList">
    <xsl:choose>
      <xsl:when test="cml:kpoint">
	<xsl:apply-templates select="*" mode="eigen"/>
      </xsl:when>
      <xsl:otherwise>
	<xsl:apply-templates select="@title"/>
	<table class="propertyList">
	  <xsl:for-each select="*">
	    <xsl:apply-templates select="."/>
	  </xsl:for-each>
	</table>
	<hr/>
      </xsl:otherwise>
    </xsl:choose>
  </xsl:template>
  
<!-- @title List -->
  <xsl:template match="@title">
    <div class="listTitle"><xsl:value-of select="."/></div>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/rdf.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== RDF graphs =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        xmlns:exsl="http://exslt.org/common"
        extension-element-prefixes="exsl"
        >

  <xsl:template match="cml:propertyList[@dictRef='dl_poly:rdf']">
   <div>
     <p><xsl:text> RDF profiles </xsl:text></p>
     <table>
       <xsl:for-each select="cml:propertyList[@title='rdf pair']">

         <xsl:variable name="RDFtitle">
           <xsl:value-of select="cml:property[@title='atom type 1']"/>
           <xsl:text>-</xsl:text>
           <xsl:value-of select="cml:property[@title='atom type 2']"/>
         </xsl:variable>
 
         <!-- Retrieve all numbers: -->
         <xsl:variable name="gridpoints" select="cml:propertyList[@title='rdf table']/cml:property"/>
         <xsl:variable name="RDFGraphPoints">
           <xsl:call-template name="selectRDFPoints">
             <xsl:with-param name="nodes" select="exsl:node-set($gridpoints)"/>
           </xsl:call-template>
         </xsl:variable> 
         <!-- draw the graph -->
         <xsl:variable name="graph">
           <xsl:call-template name="drawGraph">
             <xsl:with-param name="graphTitle" select="$RDFtitle"/>
             <xsl:with-param name="xAxisTitle" select="r"/>
             <xsl:with-param name="yAxisTitle" select="Occupation"/>
             <xsl:with-param name="pointSet" select="exsl:node-set($RDFGraphPoints)"/>
           </xsl:call-template> 
         </xsl:variable>
         <div>
           <!-- output the graph -->
           <xsl:variable name="graphId" select="generate-id()"/>
           <tr class="graph">
             <td class="graph"><xsl:value-of select="$RDFtitle"/>:</td>
             <td class="graph"><input type="button" value="Show" onclick="js:toggleButton(this, &quot;{$graphId}&quot;)"/></td><br/>
             <div style="display:none;" id="{$graphId}"><xsl:copy-of select="$graph"/></div>
           </tr>
         </div>
       </xsl:for-each>
     </table>
   </div>
 </xsl:template>

  
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/scalar.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== SCALAR =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        >

<!-- scalar List-->
  <xsl:template match="cml:scalar">
    <xsl:if test="@dictRef">
      <br/> 
      <td align="left">
        <b>
          <xsl:call-template name="get.dictionary.reference.html">
            <xsl:with-param name="dictRef" select="@dictRef"/>
            <xsl:with-param name="title" select="@title"/>
          </xsl:call-template>
        </b>
      </td>
    </xsl:if>

   <xsl:variable name="printableOutput">
     <!-- look for dataType attribute to see how to format -->
     <!-- except actually at the moment, we format the same
          way regardless -->
     <xsl:choose>
       <xsl:when test="@dataType">
         <xsl:value-of select="text()"/>
       </xsl:when>
       <xsl:otherwise>
         <xsl:value-of select="text()"/>
       </xsl:otherwise>
     </xsl:choose>
   </xsl:variable>
    
    <xsl:choose>
      <xsl:when test="parent::cml:parameter">
        <td align="right" class="paramvalue"><xsl:value-of select="$printableOutput"/></td>
      </xsl:when>
      <xsl:otherwise>
      	<td align="right">
	  <xsl:choose>
	    <xsl:when test="ceiling(.) = floor(.) and not(contains(.,'.'))">
	      <xsl:value-of select="."/>
	    </xsl:when>
	    <xsl:when test="string(number(.)) != 'NaN'">
	      <xsl:value-of select="format-number(., '0.0000')"/>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:value-of select="."/>
            </xsl:otherwise>
          </xsl:choose>	        
	</td>
      </xsl:otherwise>
    </xsl:choose>
    <xsl:if test="@units">
      <td align="left"><xsl:text> </xsl:text><i><xsl:value-of select="@units"/></i></td>
    </xsl:if>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/structure.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:str="http://exslt.org/strings" 
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        exclude-result-prefixes="xsl str"
        extension-element-prefixes="str">

  <xsl:template name="makejmol">
    <xsl:param name="uid" select="generate-id()"/>
    <xsl:call-template name="makejmolobject">
      <xsl:with-param name="natoms" select="count(.//cml:atom)"/>
      <xsl:with-param name="uid" select="$uid"/>
    </xsl:call-template>
    <br/>
    <xsl:call-template name="coords"/>
    <div style="display:none;">
      <cml:cml id="mol_{$uid}">
	<xsl:apply-templates mode="jmol"/>
      </cml:cml>
    </div>
  </xsl:template>

  <xsl:template match="cml:molecule"/>

  <xsl:template match="cml:molecule" mode="jmol">
    <xsl:copy-of select="."/>
  </xsl:template>
  <xsl:template match="cml:crystal" mode="jmol">
    <xsl:copy-of select="."/>
  </xsl:template>
  <xsl:template match="cml:lattice" mode="jmol">
    <xsl:copy-of select="."/>
  </xsl:template>
  
  <xsl:template name="makejmolobject">
    <xsl:param name="uid"/>
    <xsl:param name="parentId" select="concat('parent_', $uid)"/>
    <xsl:param name="molId" select="concat('mol_', $uid)"/>
    <xsl:param name="height" select="600"/>
    <xsl:param name="width" select="600"/>
    <div>
      <input class="togglejmol" type="button" value="Activate Jmol viewer" onclick="toggleJmol([{$width},{$height}], this, &quot;{$molId}&quot;, &quot;{$parentId}&quot;)"/>
      <form class="togglejmolsource">
	<span>applet source:</span>
	<input type="radio" name="source" value="local" onclick="makeJmolLocal(this)"/>local
	<input type="radio" name="source" value="remote" checked="checked" onclick="makeJmolRemote(this)"/>remote
      </form>
      <div id="{$parentId}" class="jmol" style="display:none;"/>
    </div>
  </xsl:template>


  <!-- JMOL MOVIE -->
  <xsl:template name="movie">
    <xsl:param name="height" select="600"/>
    <xsl:param name="width" select="600"/>
    <div class="listTitle">Animation</div>
    <input class="togglejmol" type="button" value="Activate Jmol viewer" onclick="toggleJmolAnimation([{$width},{$height}], this)"/>
    <form class="togglejmolsource">
      <span><xsl:text>applet source:</xsl:text></span>
      <input type="radio" name="source" value="local" onclick="makeJmolLocal(this)"/><xsl:text>local</xsl:text>
      <input type="radio" name="source" value="remote" checked="checked" onclick="makeJmolRemote(this)"/><xsl:text>remote</xsl:text>
    </form>
    <div id="jmolanimation">
      <object style="display:none;"/>
   </div>
  </xsl:template>

 
  <!-- COORDINATES FILE -->
  <xsl:template name="coords">  
    <xsl:variable name="uid" select="generate-id()"/>
    <input type="button" value="View coordinates" class="clickable"/>
    <div class="sublevel" id="{$uid}">
      <table class="coords">
        <tr class="coords">
          <th class="coords">Atom #</th>
          <xsl:if test=".//cml:atom/@elementType"><th class="coords">Element</th></xsl:if>
          <xsl:if test=".//cml:atom/@x3"><th class="coords">x / &#x00C5;ng</th></xsl:if>
          <xsl:if test=".//cml:atom/@y3"><th class="coords">y / &#x00C5;ng</th></xsl:if>
          <xsl:if test=".//cml:atom/@z3"><th class="coords">z / &#x00C5;ng</th></xsl:if>
          <xsl:if test=".//cml:atom/@xyz3">
            <th class="coords">x / &#x00C5;ng</th>
	    <th class="coords">y / &#x00C5;ng</th>
	    <th class="coords">z / &#x00C5;ng</th>
          </xsl:if>
          <xsl:if test=".//cml:atom/@xFract"><th class="coords">x (Frac)</th></xsl:if>
          <xsl:if test=".//cml:atom/@yFract"><th class="coords">y (Frac)</th></xsl:if>
          <xsl:if test=".//cml:atom/@zFract"><th class="coords">z (Frac)</th></xsl:if>
          <xsl:if test=".//cml:atom/@xyzFract">
            <th class="coords">x (Frac)</th>
            <th class="coords">y (Frac)</th>
	    <th class="coords">z (Frac)</th>
          </xsl:if>
          <xsl:if test=".//cml:atom/@occupancy"><th class="coords">Occ.</th></xsl:if>
          <xsl:if test=".//cml:atom/@formalCharge"><th class="coords">Charge</th></xsl:if>
        </tr>
        <xsl:for-each select=".//cml:atom">
	  <tr class="coords">
	    <td class="coords"><xsl:value-of select="position()"/></td>
            <xsl:if test="@elementType"><td class="coords"><xsl:value-of select="@elementType"/></td></xsl:if>
	    <xsl:if test="@x3"><td class="coords"><xsl:value-of select="format-number(@x3, '###0.000')"/></td></xsl:if>
            <xsl:if test="@y3"><td class="coords"><xsl:value-of select="format-number(@y3, '###0.000')"/></td></xsl:if>
            <xsl:if test="@z3"><td class="coords"><xsl:value-of select="format-number(@z3, '###0.000')"/></td></xsl:if>
	    <xsl:if test="@xyz3">
	      <xsl:for-each select="str:tokenize(@xyz3,' ')">
                <td class="coords"><xsl:value-of select="format-number(., '###0.000')"/></td>
	      </xsl:for-each>
	    </xsl:if>
	    <xsl:if test="@xFract"><td class="coords"><xsl:value-of select="format-number(@xFract, '###0.000')"/></td></xsl:if>
	    <xsl:if test="@yFract"><td class="coords"><xsl:value-of select="format-number(@yFract, '###0.000')"/></td></xsl:if>
	    <xsl:if test="@zFract"><td class="coords"><xsl:value-of select="format-number(@zFract, '###0.000')"/></td></xsl:if>
	    <xsl:if test="@xyzFract">
	      <xsl:for-each select="str:tokenize(@xyzFract,' ')">
                <td class="coords"><xsl:value-of select="format-number(., '###0.000')"/></td>
	      </xsl:for-each>
	    </xsl:if>
	    <xsl:if test="@formalCharge"><td class="coords"><xsl:value-of select="format-number(@formalCharge, ' ##;-##')"/></td></xsl:if>
	    <xsl:if test="@occupancy"><td class="coords"><xsl:value-of select="format-number(@occupancy, ' ###0.000')"/></td></xsl:if>
  	  </tr>
        </xsl:for-each>
      </table>
    </div>
    <xsl:apply-templates mode="structure"/>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/summary.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:html="http://www.w3.org/1999/xhtml"
        xmlns:func="http://exslt.org/functions"
        xmlns:exsl="http://exslt.org/common"
        xmlns:cml="http://www.xml-cml.org/schema"
        extension-element-prefixes="func exsl"
        >

<xsl:import href="toby_graph.xsl"/>
<xsl:import href="summarygraphs.xsl"/>
 
<!-- Summary information at end of html output. 
     Including graphs of relevant properties 
     and animation of simulation progression -->

  <xsl:template name="summary">

    <xsl:call-template name="summaryGraphs"/>
    
    <!-- Finally, add animation -->
    <xsl:if test="count(//cml:module[@role='step']//cml:molecule) &gt; 0">
      <xsl:call-template name="movie"/>
    </xsl:if>    
    
  </xsl:template>
  

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/summarygraphs.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<xsl:stylesheet version="1.0"
        xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns="http://www.w3.org/1999/xhtml"
        xmlns:exsl="http://exslt.org/common"
        xmlns:cml="http://www.xml-cml.org/schema"
        extension-element-prefixes="exsl"
        >

  <xsl:import href="graph_bits.xsl"/>
  
<!-- 
Unlike the previous version, this leaves graph generation until runtime.
Here we just collate the values to be later graphed (by flot)
-->

  <xsl:template name="summaryGraphs">

    <div class="listTitle">Graphs by timestep</div>
    
<script id="source" language="javascript" type="text/javascript">
<xsl:text disable-output-escaping="yes">// &lt;![CDATA[
<![CDATA[
var propertyArrays = [];

function graph(id, name) {

  var p = $(id);

  if (p.css("display")!="none") {
    p.width(500);
    p.height(300);
    // setup plot

    var options = {
        legend: { show: true },
        lines: { show: true },
        points: { show: true },
        yaxis: { noTicks: 10 },
        selection: { mode: "xy" }
    };

    d = [ { label: name+"/"+propertyArrays[name]["units"], data: propertyArrays[name]["data"] } ];

    var plot = $.plot(p, d, options);

    p.bind("selected", function (event, area) {
        // do the zooming
        plot = $.plot(p, d,
                      $.extend(true, {}, options, {
                          xaxis: { min: area.x1, max: area.x2 },
                          yaxis: { min: area.y1, max: area.y2 }
                      }));
    });
  };
};
// ]]]]></xsl:text>
<xsl:text disable-output-escaping="yes">></xsl:text>
</script>


    <table class="graph">
      <xsl:for-each select="//cml:cml[cml:module/@role='step']">
	<xsl:variable name="steps" select="cml:module[@role='step']"/>

	<!-- find all scalar numerical properties that are output in the first steps: -->
	<xsl:for-each select="$steps[position()=1]/cml:propertyList/cml:property">
	  <xsl:if test="cml:scalar/@dataType = 'xsd:integer' or cml:scalar/@dataType = 'xsd:decimal' or cml:scalar/@dataType = 'xsd:float' or cml:scalar/@dataType = 'xsd:double' or cml:scalar/@dataType = 'fpx:real'">
	    <xsl:variable name="dictRef" select="@dictRef"/>
	    <!-- is this variable also output in the last step? -->
	    <xsl:if test="$steps[position()=last()]/cml:propertyList/cml:property[@dictRef=$dictRef]">
	      <!-- then output an array of all the values by step -->
	      <script language="javascript" type="text/javascript">
		<xsl:text>propertyArrays["</xsl:text><xsl:value-of select="@dictRef"/><xsl:text>"] = { units: "</xsl:text><xsl:value-of select="cml:scalar/@units"/><xsl:text>", data: [</xsl:text> 
		<xsl:for-each select="$steps/cml:propertyList/cml:property[@dictRef=$dictRef]">
		  <xsl:text>[</xsl:text><xsl:value-of select="position()"/><xsl:text>,</xsl:text><xsl:value-of select="normalize-space(./cml:scalar/text())"/><xsl:text>]</xsl:text>
		  <xsl:if test="position()!=last()"><xsl:text>,</xsl:text></xsl:if>
		  <!--                 <property><xsl:value-of select="./cml:scalar/text()"/></property> -->
		  <!--                <xsl:copy-of select="."/> -->
		</xsl:for-each>
		<xsl:text>] };</xsl:text> 
	      </script>
	      <xsl:variable name="graphId" select="generate-id()"/>
	      <tr class="graph">
		<td class="graph">
		  <xsl:call-template name="get.dictionary.reference.html">
		    <xsl:with-param name="dictRef" select="@dictRef"/>
		    <xsl:with-param name="title" select="@title"/>
		  </xsl:call-template>
		</td>
		<td class="graph"><input type="button" value="Show" onclick="js:toggleButton(this, &quot;{$graphId}&quot;); graph(&quot;#{$graphId}&quot;, &quot;{@dictRef}&quot;)"/></td><br/>
		<div style="display:none;" id="{$graphId}"><!-- <xsl:copy-of select="$graph"/> --></div>
	      </tr>
	    </xsl:if>
	  </xsl:if>
	</xsl:for-each>
      </xsl:for-each>

    </table>
  </xsl:template>

  <xsl:template name="summaryGraphs2">
    <div class="listTitle">Graphs by timestep</div>
    <table class="graph">
    <xsl:variable name="steps" select="/cml:cml/cml:module[@role='step']"/>

    <!-- find all properties that are output in both first and last steps: -->
    <xsl:variable name="properties">
      <xsl:for-each select="$steps[position()=1]/cml:propertyList/cml:property">
        <xsl:variable name="dictRef" select="@dictRef"/>
        <xsl:if test="$steps[position()=last()]/cml:propertyList/cml:property[@dictRef=$dictRef]">
          <xsl:copy-of select="."/>
	</xsl:if>
      </xsl:for-each>
    </xsl:variable>

    <xsl:variable name="allPoints">
      <xsl:call-template name="selectPointsFromNodes">
        <xsl:with-param name="nodes" select="exsl:node-set($steps)"/>
        <xsl:with-param name="propertyNames" select="exsl:node-set($properties)/cml:property/@dictRef"/>
      </xsl:call-template>
    </xsl:variable>
    <!-- for each of said properties ... -->
    <xsl:for-each select="exsl:node-set($properties)/cml:property">
        <xsl:variable name="units" select="cml:scalar/@units"/>
        <!-- lookup units somewhere -->
        <xsl:variable name="dictName">
          <xsl:call-template name="get.dictionary.reference.html">
            <xsl:with-param name="dictRef" select="@dictRef"/>
            <xsl:with-param name="title" select="@title"/>
          </xsl:call-template>
        </xsl:variable>
        <xsl:variable name="graphNodeSet">
          <xsl:call-template name="selectedPointsFromList">
            <xsl:with-param name="pointList" select="exsl:node-set($allPoints)"/>
            <xsl:with-param name="dictRef" select="@dictRef"/>
	  </xsl:call-template>
	</xsl:variable> 
        <!-- draw the graph -->
        <xsl:variable name="graph">
          <xsl:call-template name="drawGraph">
            <xsl:with-param name="graphTitle" select="$dictName"/>
            <xsl:with-param name="xAxisTitle" select="'Step'"/>
            <xsl:with-param name="yAxisTitle" select="$units"/>
            <xsl:with-param name="pointSet" select="exsl:node-set($graphNodeSet)"/>
          </xsl:call-template> 
        </xsl:variable>
        <!-- output the graph -->
        <xsl:variable name="graphId" select="generate-id()"/>
        <tr class="graph">
          <td class="graph"><xsl:value-of select="$dictName"/>:</td>
          <td class="graph"><input type="button" value="Show" onclick="js:toggleButton(this, &quot;{$graphId}&quot;)"/></td><br/>
          <div style="display:none;" id="{$graphId}"><xsl:copy-of select="$graph"/></div>
        </tr>
    </xsl:for-each>
  </table>
  </xsl:template>

</xsl:stylesheet>
  
EOF
cat > $TMPXSLTDIR/table.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== TABLE =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
	xmlns:str="http://exslt.org/strings"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
        extension-element-prefixes="str">

  <xsl:template match="cml:table">
    <table>
      <xsl:for-each select="cml:array">
        <xsl:choose>
          <xsl:when test="position() = 1">
	    <tr>
	      <th>Atom</th>
              <xsl:for-each select="str:tokenize(.)">
                <th><xsl:value-of select="."/></th>
	      </xsl:for-each>
	    </tr>
          </xsl:when>
	  <xsl:otherwise>
            <tr>
	      <td><xsl:value-of select="@ref"/></td>
              <xsl:for-each select="str:tokenize(.)">
                <td><xsl:value-of select="format-number(., ' 0.000')"/></td>
	      </xsl:for-each>
	    </tr>
	  </xsl:otherwise>
        </xsl:choose>
      </xsl:for-each>
    </table>
  </xsl:template>

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/toby_graph.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>
<!-- 
     Copyright (c) 2005 Toby White <tow21@cam.ac.uk>

     Permission is hereby granted, free of charge, to any person obtaining 
     a copy of this software and associated documentation files (the 
     "Software"), to deal in the Software without restriction, including 
     without limitation the rights to use, copy, modify, merge, publish, 
     distribute, sublicense, and/or sell copies of the Software, and to 
     permit persons to whom the Software is furnished to do so, subject to 
     the following conditions:

     The above copyright notice and this permission notice shall be 
      included in all copies or substantial portions of the Software.

     THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS 
     OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF 
     MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. 
     IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY 
     CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, 
     TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE 
     SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
--> 


<xsl:stylesheet
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:exsl="http://exslt.org/common"
        xmlns:math="http://exslt.org/math"
        xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
        xmlns:g="http://www.uszla.me.uk/xsl/1.0/graph"
        xmlns="http://www.w3.org/2000/svg"
        extension-element-prefixes="exsl math tohw"
        version="1.0">

  <xsl:import href="graphfuncs.xsl"/>

  <!-- Aid to visualizing geometry:

       In SVG coordinates;


       .________________________________________________________.
       |                                                        |
       |                                                        |
       |                                                        |
       |                                                        |
       |                                                        |
       |                                                        |
       |                                                        | 
       |                                                        | 
       |                                                        |
       |                                                        |
       |                                                        |
       |                                                        |
       .________________________________________________________.

-->




  <xsl:template name="drawGraph">

    <xsl:param name="canvasX" select="600"/>
    <xsl:param name="canvasY" select="500"/>

    <xsl:param name="pointSet"/>
    <xsl:param name="paramSet" select="'None'"/>

    <xsl:param name="xAxisTitle" select="default"/>
    <xsl:param name="yAxisTitle" select="default"/>
    <xsl:param name="graphTitle" select="default"/>

    <!-- Convert floating point numbers to Xpath-compliant numbers. -->

    <xsl:variable name="cleanPointSet">
      <xsl:call-template name="launderTree">
        <xsl:with-param name="tree" select="exsl:node-set($pointSet)"/>
      </xsl:call-template>
    </xsl:variable>

    <xsl:call-template name="drawCleanGraph">
      <xsl:with-param name="canvasX" select="$canvasX"/>
      <xsl:with-param name="canvasY" select="$canvasY"/>
      <xsl:with-param name="pointSet" select="exsl:node-set($cleanPointSet)"/>
      <xsl:with-param name="xAxisTitle" select="$xAxisTitle"/>
      <xsl:with-param name="yAxisTitle" select="$yAxisTitle"/>
      <xsl:with-param name="graphTitle" select="$graphTitle"/>
    </xsl:call-template>

  </xsl:template>

  <xsl:template name="drawCleanGraph">

    <!-- Interface to the function; 
	 canvasX:
         canvasY:     size of output graphic in x & y directions.
	              (The size of the actual graph will be smaller, in 
                      order to fit in all the text round the edges.)
	 pointSet:     The data from which the graph will be 
                       generated. The format of pointSet is
                       described in README.
         paramSet:     A set of parameters for the graph. If not
	               supplied, then a (hopefully reasonable)
		       default is calculated below in default-geometry.
		       The format of paramSet is also described in README.
         xAxisTitle: 
         yAxisTitle:   Labels for the x & y axes. These may also be
                       specified in paramSet, but specifying this parameter
                       overrides any paramSet specification.
         graphTitle:   Graph title. This may also be specified in paramSet.                 
                       Again, specifying this parameter overrides any
                       paramSet specification.
   -->
    <!-- Input parameters -->

    <xsl:param name="canvasX" select="600"/>
    <xsl:param name="canvasY" select="500"/>

    <xsl:param name="pointSet"/>
    <xsl:param name="paramSet" select="'None'"/>

    <xsl:param name="xAxisTitle" select="default"/>
    <xsl:param name="yAxisTitle" select="default"/>
    <xsl:param name="graphTitle" select="default"/>

    <!-- Calculate dependent variables -->

    <!-- Work out the min and max X and Y data values 
         Note necessity of number() call to trim whitespace-->
    <xsl:variable name="minX" select="math:min($pointSet/g:pointList/g:point/@x)"/>
    <xsl:variable name="maxX" select="math:max($pointSet/g:pointList/g:point/@x)"/>
    <xsl:variable name="minY" select="math:min($pointSet/g:pointList/g:point/@y)"/>
    <xsl:variable name="maxY" select="math:max($pointSet/g:pointList/g:point/@y)"/>

    <!-- Work out the range of x and y axis values -->
    <xsl:variable name="rangeX" select="$maxX - $minX"/>
    <xsl:variable name="rangeY" select="$maxY - $minY"/>
    <!-- Calculate default graph parameters -->
    <xsl:variable name="gp">
      <xsl:choose>
	<xsl:when test="$paramSet!='None'">
	  <xsl:value-of select="exsl:node-set($paramSet)"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:call-template name="g:default-geometry">
	    <xsl:with-param name="xAxisTitle" select="$xAxisTitle"/>
	    <xsl:with-param name="yAxisTitle" select="$yAxisTitle"/>
	    <xsl:with-param name="canvasX" select="$canvasX"/>
	    <xsl:with-param name="canvasY" select="$canvasY"/>
	    <xsl:with-param name="minX" select="$minX"/>
	    <xsl:with-param name="maxX" select="$maxX"/>
	    <xsl:with-param name="minY" select="$minY"/>
	    <xsl:with-param name="maxY" select="$maxY"/>
	  </xsl:call-template>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

    <!-- Range of graph -->
    <xsl:variable name="floorX"        select="exsl:node-set($gp)/g:range/@floorX"/>
    <xsl:variable name="ceilingX"      select="exsl:node-set($gp)/g:range/@ceilingX"/>
    <xsl:variable name="floorY"        select="exsl:node-set($gp)/g:range/@floorY"/>
    <xsl:variable name="ceilingY"      select="exsl:node-set($gp)/g:range/@ceilingY"/>
    <xsl:variable name="graphRangeX"   select="exsl:node-set($gp)/g:range/@graphRangeX"/>
    <xsl:variable name="graphRangeY"   select="exsl:node-set($gp)/g:range/@graphRangeY"/>

    <!-- Details of axes -->
       
    <!-- Positions of graph feature on canvas -->
    <xsl:variable name="scaleX"       select="exsl:node-set($gp)/g:positions/@scaleX"/>
    <xsl:variable name="scaleY"       select="exsl:node-set($gp)/g:positions/@scaleY"/>
    <xsl:variable name="canvasRangeX" select="exsl:node-set($gp)/g:positions/@canvasRangeX"/>
    <xsl:variable name="canvasRangeY" select="exsl:node-set($gp)/g:positions/@canvasRangeY"/>
    <xsl:variable name="padLeft"      select="exsl:node-set($gp)/g:positions/@padLeft"/>
    <xsl:variable name="padRight"     select="exsl:node-set($gp)/g:positions/@padRight"/>
    <xsl:variable name="padTop"       select="exsl:node-set($gp)/g:positions/@padTop"/>
    <xsl:variable name="padBottom"    select="exsl:node-set($gp)/g:positions/@padBottom"/>

      <svg zoomAndPan="magnify" width="{$canvasX}" height="{$canvasY}">

<!-- css formatting is not used currently, since it is not
     supported by a sufficiently wide range of user agents.
     (most irritatingly, ksvg; but also inkscape)
     This means lots of duplicated formatting in the svg itself.
     Once ksvg2 is available, I intend to reintroduce the css. -->
<!-- 	<defs>
	  <style type="text/css">
	    <xsl:text>
	      <![CDATA[
            	.xAxisLabels {
			text-anchor: middle;
			fill: #000000;
			font-size: 12px;
			font-weight: normal;
	    	}
	    	.yAxisLabels {
			text-anchor: end;
			fill: #000000;
			font-size: 12px;
			font-weight: normal;
		}
	    	.line0 {
			fill: none;
			stroke: #ff0000;
			stroke-width: 1px;
	    	}
	    	.line1 {
			fill: none;
			stroke: #ff0000;
			stroke-width: 1px;
	    	}
	    	.line2 {
			fill: none;
			stroke: #00ff00;
			stroke-width: 1px;
	    	}
	    	.line3 {
			fill: none;
			stroke: #0000ff;
			stroke-width: 1px;
	    	}
	    	.line4 {
			fill: none;
			stroke: #ffff00;
			stroke-width: 1px;
	    	}
	    	.line5 {
			fill: none;
			stroke: #ff00ff;
			stroke-width: 1px;
	    	}
	    	.line6 {
			fill: none;
			stroke: #00ffff;
			stroke-width: 1px;
	    	}
	    	.line7 {
			fill: none;
			stroke: #330000;
			stroke-width: 1px;
	    	}
	    	.line8 {
			fill: none;
			stroke: #003300;
			stroke-width: 1px;
	    	}
	    	.line9 {
			fill: none;
			stroke: #000033;
			stroke-width: 1px;
	    	}
	    	.line10 {
			fill: none;
			stroke: #333300;
			stroke-width: 1px;
	    	}
	    	.background {
			fill: #ff00ff;
			stroke: #000000;
			stroke-width: 1px;
	    	}
	    	.tick {
			stroke: #000000;
			stroke-width: 1px;
	    	}
	    	.axes {
			stroke: #000000;
			stroke-width: 3px;
	    	}
	    	.graphTitle {
			text-anchor: middle;
			fill: #000000;
			font-size: 14px;
			font-weight: bold;
		}
		.axisTitle {
			text-anchor: middle;
			fill: #000000;
			font-size: 12px;
			font-weight: bold;
	    	}
	      ]]>
	    </xsl:text>
	  </style>
	</defs> -->
	
	<!-- Make the graph's title -->
	<text class="graphTitle" x="{$padLeft + ($canvasRangeX div 2) }" y="24" font-szie="24px" font-weight="bold" text-anchor="middle">
	  <xsl:value-of select="$graphTitle"/>
	</text>
	
	<!-- Draw canvas for graph -->
	<rect x="{$padLeft}" y="{$padTop}" width="{$canvasRangeX}" height="{$canvasRangeY}" class="background" fill="#fff0ff"/>

	<!-- Draw the axes and add ticks -->

	<!-- x axes: -->
	<xsl:for-each select="exsl:node-set($gp)/g:axis[@type='x']">
	  <xsl:variable name="xpos1" select="@xAxisPos"/>
	  <xsl:variable name="xpos2" select="@xAxisPos2"/>
	  <xsl:variable name="xpos2b" select="@xAxisPos2b"/>
	  <xsl:variable name="xpos3" select="@xAxisPos3"/>
	  <line stroke="black"  stroke-width="3px" class="axes" x1="{$padLeft}" y1="{$xpos1}" x2="{$padLeft + $canvasRangeX}" y2="{$xpos1}"/>
	  <xsl:for-each select="g:tickList/g:tick">
	    <xsl:variable name="xTickPos" select="$scaleX * (@value - $floorX) + $padLeft"/>
            <text class="xAxisLabels" x="{$xTickPos}" y="{$xpos2b}" text-anchor="middle" font-size="12px" font-weight="normal">
	      <xsl:value-of select="@value"/>
            </text>
            <line stroke="black" stroke-width="1px" class="tick" x1="{$xTickPos}" y1="{$xpos1}" x2="{$xTickPos}" y2="{$xpos2}"/>
	  </xsl:for-each>
	  <text class="axisTitle" x="{$padLeft + $canvasRangeX div 2}" y="{$xpos3}" font-size="12px" font-weight="bold">
	    <xsl:value-of select="@title"/>
	  </text>
	</xsl:for-each>
	<!-- y axis: -->
	<xsl:for-each select="exsl:node-set($gp)/g:axis[@type='y']">
	  <xsl:variable name="ypos1" select="@yAxisPos"/>
	  <xsl:variable name="ypos2" select="@yAxisPos2"/>
	  <xsl:variable name="ypos3" select="@yAxisPos3"/>
	  <line stroke="black"  stroke-width="3px" class="axes" x1="{$ypos1}" y1="{$padTop}" x2="{$ypos1}" y2="{$padTop + $canvasRangeY}"/>
	  <xsl:for-each select="g:tickList/g:tick">
	    <xsl:variable name="yTickPos" select="$scaleY * ($ceilingY - @value) + $padTop"/>
            <text class="xAxisLabels" x="{$ypos2}" y="{$yTickPos}" text-anchor="end" font-size="12px" font-weight="normal">
	      <xsl:value-of select="@value"/>
            </text>
            <line stroke="black" stroke-width="1px" class="tick" x1="{$ypos1}" y1="{$yTickPos}" x2="{$ypos2}" y2="{$yTickPos}"/>
	  </xsl:for-each>
	  <text class="axisTitle" x="0" y="0" font-size="12px" font-weight="bold" transform="translate({$ypos3},{$padTop + $canvasRangeY div 2}) rotate(-90)">
	    <xsl:value-of select="@title"/>
	  </text>
	</xsl:for-each>

	<!-- iterate over all graphs that must be drawn: -->
	<xsl:for-each select="$pointSet/g:pointList">

	  <!-- Draw points on graph -->
          <xsl:for-each select="g:point">
	    <xsl:variable name="xScaled" select="$scaleX * (@x - $floorX) + $padLeft"/>
	    <xsl:variable name="yScaled" select="$scaleY * ($ceilingY - @y) + $padTop"/>
            <circle r="2" cx="{$xScaled}" cy="{$yScaled}"/>
	  </xsl:for-each>
	  
	  <!-- Draw lines between points -->
          <polyline fill="none" stroke="red" stroke-width="1">
            <xsl:attribute name="class">
              <xsl:value-of select="concat('line', 1)"/>
            </xsl:attribute>
            <xsl:attribute name="points">
              <xsl:for-each select="g:point"> 
		<xsl:variable name="xScaled" select="$scaleX * (@x - $floorX) + $padLeft"/>
		<xsl:variable name="yScaled" select="$scaleY * ($ceilingY - @y) + $padTop"/>
		<xsl:value-of select="$xScaled"/>
		<xsl:text>,</xsl:text>
		<xsl:value-of select="$yScaled"/>
		<xsl:text> </xsl:text>
              </xsl:for-each>
          </xsl:attribute>
          </polyline>
	</xsl:for-each>
	
	<!-- Transform coords into the scale of the graph -->
	<g transform="translate({$padLeft},{$canvasY - $padTop}) scale({$scaleX},{-1 * $scaleY}) translate({-1*$floorX},{-1*$floorY})">
	  
	</g>
	
      </svg>
      
  </xsl:template>


  <xsl:template name="g:default-geometry">
    <!-- Calculate necessary variables for plot positions -->
    <xsl:param name="xAxisTitle"/>
    <xsl:param name="yAxisTitle"/>
    <xsl:param name="canvasX"/>
    <xsl:param name="canvasY"/>
    <xsl:param name="minX"/>
    <xsl:param name="maxX"/>
    <xsl:param name="minY"/>
    <xsl:param name="maxY"/>

    <!-- Work out the range of x and y axis values -->
    <xsl:variable name="rangeX" select="$maxX - $minX"/>
    <xsl:variable name="rangeY" select="$maxY - $minY"/>

    <!-- Round the range values to something useable -->
    <xsl:variable name="floorX">
      <xsl:choose>
	<xsl:when test="$rangeX &gt; 0">
	  <xsl:value-of select="floor($minX div tohw:intpow(10,tohw:floorlog10($rangeX)))*tohw:intpow(10,tohw:floorlog10($rangeX))"/>
	</xsl:when>
	<xsl:when test="$minX != 0">
	  <xsl:variable name="fakeMinX" select="0.9 * $minX"/>
	  <xsl:variable name="fakeRangeX" select="0.2 * $minX"/>
	  <xsl:value-of select="floor($fakeMinX div tohw:intpow(10,tohw:floorlog10($fakeRangeX)))*tohw:intpow(10,tohw:floorlog10($fakeRangeX))"/>
	</xsl:when>
	<xsl:otherwise>
	  -1.0
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="ceilingX">
      <xsl:choose>
	<xsl:when test="$rangeX &gt; 0">
	  <xsl:value-of select="ceiling($maxX div tohw:intpow(10,tohw:floorlog10($rangeX)))*tohw:intpow(10,tohw:floorlog10($rangeX))"/>
	</xsl:when>
	<xsl:when test="$minX != 0">
	  <xsl:variable name="fakeMaxX" select="1.1 * $minX"/>
	  <xsl:variable name="fakeRangeX" select="0.2 * $minX"/>
	  <xsl:value-of select="ceiling($fakeMaxX div tohw:intpow(10,tohw:floorlog10($fakeRangeX)))*tohw:intpow(10,tohw:floorlog10($fakeRangeX))"/>
	</xsl:when>
	<xsl:otherwise>
	  1.0
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="floorY">
      <xsl:choose>
	<xsl:when test="$rangeY &gt; 0">
	  <xsl:value-of select="floor($minY div tohw:intpow(10,tohw:floorlog10($rangeY)))*tohw:intpow(10,tohw:floorlog10($rangeY))"/>
	</xsl:when>
	<xsl:when test="$minY != 0">
	  <xsl:variable name="fakeMinY" select="0.9 * $minY"/>
	  <xsl:variable name="fakeRangeY" select="0.2 * $minY"/>
	  <xsl:value-of select="floor($fakeMinY div tohw:intpow(10,tohw:floorlog10($fakeRangeY)))*tohw:intpow(10,tohw:floorlog10($fakeRangeY))"/>
	</xsl:when>
	<xsl:otherwise>
	  -1.0
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="ceilingY">
      <xsl:choose>
	<xsl:when test="$rangeY &gt; 0">
	  <xsl:value-of select="ceiling($maxY div tohw:intpow(10,tohw:floorlog10($rangeY)))*tohw:intpow(10,tohw:floorlog10($rangeY))"/>
	</xsl:when>
	<xsl:when test="$minY != 0">
	  <xsl:variable name="fakeMaxY" select="1.1 * $minY"/>
	  <xsl:variable name="fakeRangeY" select="0.2 * $minY"/>
	  <xsl:value-of select="ceiling($fakeMaxY div tohw:intpow(10,tohw:floorlog10($fakeRangeY)))*tohw:intpow(10,tohw:floorlog10($fakeRangeY))"/>
	</xsl:when>
	<xsl:otherwise>
	  1.0
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

      <!-- Get the range of values covered on the axes -->
    <xsl:variable name="graphRangeX" select="$ceilingX - $floorX"/>
    <xsl:variable name="graphRangeY" select="$ceilingY - $floorY"/>
    
    <!-- Work out axis types -->
    <xsl:variable name="xAxisType">
      <xsl:choose>
	  <xsl:when test="$floorY &gt;= 0">
	    <!-- The data is all positive - draw x axis at the bottom -->
	    <xsl:value-of select="'bottom'"/>
	  </xsl:when>
	  <xsl:when test="$ceilingY &lt;= 0">
	    <!-- the data is all negative - draw the x axis at the top -->
	    <xsl:value-of select="'top'"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <!-- The data crosses the x axis, find the nominal height of y=0 -->
	    <xsl:value-of select="'middle'"/>
	  </xsl:otherwise>
	</xsl:choose>
    </xsl:variable>
    <xsl:variable name="yAxisType">
      <xsl:choose>
	  <xsl:when test="$floorX &gt;= 0">
	    <!-- The data is all positive - draw y axis at the left -->
	    <xsl:value-of select="'left'"/>
	  </xsl:when>
	  <xsl:when test="$ceilingX &lt;= 0">
	    <!-- the data is all negative - draw the y axis at the right -->
	    <xsl:value-of select="'right'"/>
	  </xsl:when>
	  <xsl:otherwise>
	    <!-- The data crosses the x axis, find the nominal height of y=0 -->
	    <xsl:value-of select="'middle'"/>
	  </xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

    <!-- We can now calculate the offsets necessary to fit the ticklabels in: -->

    <xsl:variable name="maxyStringLength">
      <xsl:choose>
	<xsl:when test="string-length($ceilingY) &gt; string-length($floorY)">
	  <xsl:value-of select="string-length($ceilingY)"/>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:value-of select="string-length($floorY)"/>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>

    <!-- Work out the padding of the graph within the canvas -->
    <!-- We assume each character of the yAxis label is 20px wide  - we probably ought to query this -->
    <!-- We also force a minimum padding of 10px -->
    <xsl:variable name="padLeft">
      <xsl:choose>
	<xsl:when test="$yAxisType='left' or $yAxisType='both'">
	  <xsl:value-of select="40 + (10 * $maxyStringLength)"/>
	</xsl:when>
	<xsl:when test="$yAxisType='right' or $yAxisType='middle'">
	  <xsl:value-of select="10"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="padRight">
      <xsl:choose>
	<xsl:when test="$yAxisType='left' or $yAxisType='middle'">
	  <xsl:value-of select="10"/>
	</xsl:when>
	<xsl:when test="$yAxisType='right' or $yAxisType='both'">
	  <xsl:value-of select="40 + (20 * $maxyStringLength)"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- And we assume (for the moment) a constant y offset -->
    <xsl:variable name="padTop"    select="75"/>
    <xsl:variable name="padBottom" select="75"/>

    <xsl:variable name="canvasRangeX" select="$canvasX - $padLeft - $padRight"/>
    <xsl:variable name="canvasRangeY" select="$canvasY - $padTop - $padBottom"/>

    <!-- Calculate graph scaling -->
    <xsl:variable name="scaleX" select="$canvasRangeX div $graphRangeX"/>
    <xsl:variable name="scaleY" select="$canvasRangeY div $graphRangeY"/>

    <!-- Calculate positions of paddings and axes on global grid-->
    <!-- x axis -->
    <!-- ?AxisPos is the coordinate (in pixel space) where the axis will be drawn.
         ?AxisPos2 is the coordinate where the ticklabel will be drawn -->
    <xsl:variable name="xAxisPos">
      <xsl:choose>
	<xsl:when test="$xAxisType = 'bottom'">
	  <xsl:value-of select="$padTop + $canvasRangeY"/>
	</xsl:when>
	<xsl:when test="$xAxisType = 'top'">
	  <xsl:value-of select="$padTop"/>
	</xsl:when>
	<xsl:when test="$xAxisType = 'middle'">
	  <xsl:value-of select="$padTop + $ceilingY * $scaleY"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- where should ticks extend to -->
    <xsl:variable name="xAxisPos2">
      <xsl:choose>
	<xsl:when test="$xAxisType = 'bottom' or $xAxisType = 'middle'">
	  <xsl:value-of select="$xAxisPos + 5"/>
	</xsl:when>
	<xsl:when test="$xAxisType = 'top'">
	  <xsl:value-of select="$xAxisPos - 5"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- where should ticklabels be written -->
    <xsl:variable name="xAxisPos2b">
      <xsl:choose>
        <xsl:when test="$xAxisType = 'bottom' or $xAxisType = 'middle'">
          <xsl:value-of select="$xAxisPos2 + 10"/>
        </xsl:when>
        <xsl:when test="$xAxisType = 'top'">
          <xsl:value-of select="$xAxisPos2"/>
        </xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- where should we write the axis title -->
    <xsl:variable name="xAxisPos3">
      <xsl:choose>
	<xsl:when test="$xAxisType = 'bottom' or $xAxisType = 'middle'">
	  <xsl:value-of select="$xAxisPos + 30"/>
	</xsl:when>
	<xsl:when test="$xAxisType = 'top'">
	  <xsl:value-of select="$xAxisPos - 20"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- y axis -->
    <xsl:variable name="yAxisPos">
      <xsl:choose>
	<xsl:when test="$yAxisType = 'left'">
	  <xsl:value-of select="$padLeft"/>
	</xsl:when>
	<xsl:when test="$yAxisType = 'right'">
	  <xsl:value-of select="$padLeft + $canvasRangeX"/>
	</xsl:when>
	<xsl:when test="$yAxisType = 'middle'">
	  <xsl:value-of select="$padLeft + $floorY * $scaleY"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="yAxisPos2">
      <xsl:choose>
	<xsl:when test="$yAxisType = 'left' or $xAxisType = 'middle'">
	  <xsl:value-of select="$yAxisPos - 5"/>
	</xsl:when>
	<xsl:when test="$yAxisType = 'right'">
	  <xsl:value-of select="$yAxisPos + 5"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>
    <!-- where should we write the axis title -->
    <xsl:variable name="yAxisPos3">
      <xsl:choose>
	<xsl:when test="$yAxisType = 'left' or $xAxisType = 'middle'">
	  <xsl:value-of select="$yAxisPos - 20 - 10 * string-length($xAxisTitle)"/>
	</xsl:when>
	<xsl:when test="$yAxisType = 'right'">
	  <xsl:value-of select="$yAxisPos + 20"/>
	</xsl:when>
      </xsl:choose>
    </xsl:variable>

    <g:range 
           floorX     ="{$floorX}" 
           ceilingX   ="{$ceilingX}" 
           floorY     ="{$floorY}"
           ceilingY   ="{$ceilingY}"
           graphRangeX="{$graphRangeX}"
           graphRangeY="{$graphRangeY}"
    />
    
    <g:axis 
           type="x"
           title="{$xAxisTitle}"
           xAxisPos   ="{$xAxisPos}"
           xAxisPos2  ="{$xAxisPos2}"
           xAxisPos2b ="{$xAxisPos2b}"
           xAxisPos3  ="{$xAxisPos3}">
      <xsl:call-template name="g:tickValues">
	<xsl:with-param name="minV" select="$floorX"/>
	<xsl:with-param name="maxV" select="$ceilingX"/>
	<xsl:with-param name="numTicks" select="3"/>
      </xsl:call-template>
    </g:axis>
    <g:axis 
           type="y"
           title="{$yAxisTitle}"
           yAxisPos   ="{$yAxisPos}"
           yAxisPos2  ="{$yAxisPos2}"
           yAxisPos3  ="{$yAxisPos3}">
      <xsl:call-template name="g:tickValues">
	<xsl:with-param name="minV" select="$floorY"/>
	<xsl:with-param name="maxV" select="$ceilingY"/>
	<xsl:with-param name="numTicks" select="4"/>
      </xsl:call-template>
    </g:axis>

    <g:positions
      scaleX      ="{$scaleX}"
      scaleY      ="{$scaleY}"
      canvasRangeX="{$canvasRangeX}"
      canvasRangeY="{$canvasRangeY}"
      padLeft     ="{$padLeft}"
      padRight    ="{$padRight}"
      padTop      ="{$padTop}"
      padBottom   ="{$padBottom}"
    />
    
  </xsl:template>
 

</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/units.xsl << "EOF"
<?xml version="1.0" encoding="UTF-8" ?>

<!--===================== @units =========================-->

<xsl:stylesheet version="1.0"
	xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns="http://www.w3.org/1999/xhtml"
	>

  <xsl:template name="add.units">
    <xsl:choose>
      <xsl:when test="@units">
        <xsl:text> (</xsl:text><i><xsl:value-of select="@units"/></i><xsl:text>)</xsl:text>
      </xsl:when>
      <xsl:when test="child::*/@units">
        <xsl:text> (</xsl:text><i><xsl:value-of select="child::*/@units"/></i><xsl:text>)</xsl:text>
      </xsl:when>
    </xsl:choose>       
  </xsl:template>


  <xsl:template match="@units">
    <xsl:text> (</xsl:text><i><xsl:value-of select="."/></i><xsl:text>)</xsl:text>
  </xsl:template>
  
</xsl:stylesheet>
EOF
cat > $TMPXSLTDIR/dictionaries.xml << "EOF"
<cml xmlns="http://www.xml-cml.org/schema">
<dictionary title="DLPOLY dictionary" xmlns="http://www.xml-cml.org/schema" namespace="http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/"/>
<dictionary 
  namespace="http://www.castep.org/cml/dictionary/"
  dictionaryPrefix="castep" 
  title="CASTEP dictionary"
  xmlns="http://www.xml-cml.org/schema"
  xmlns:h="http://www.w3.org/1999/xhtml/"
  xmlns:cml="http://www.xml-cml.org/schema"
  xmlns:xsd="http://www.w3.org/2001/XMLSchema"
  xmlns:golem="http://www.lexical.org.uk/golem"
  xmlns:xsl="http://www.w3.org/1999/XSL/Transform">

  <metadataList>
    <metadata name="dc:creator" content="golem-kiln" />
  </metadataList>

  <!-- This dictionary created using pyGolem -->

  <entry id="mulliken_bond" term="Mulliken bond population analysis">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='mullikenAnalysis' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mullikenAnalysis' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='bond_pop' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bond_pop' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='mulliken_bond' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mulliken_bond' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>bond_pop</golem:childOf>

    
  </entry>

  <entry id="phonon_preconditioner" term="Phonon preconditioner used">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
        <h:div>The method used for preconditioning phonons in the current calculation.</h:div>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_preconditioner' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_preconditioner' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="phonon_fc_matrix_cutoff" term="Phonon force-constant matrix cutoff">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_fc_matrix_cutoff' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_fc_matrix_cutoff' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="pspots" term="Pseudopotentials">
    <annotation />
    <definition />
    <description />    

    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='pspots' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='pspots' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="ps_betaphirep" term="Pseudopotential beta/phi representation">
    <annotation />
    <definition />
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='ps_betaphirep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='ps_betaphirep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="calculate_born_charges" term="Born charges calculated?">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='calculate_born_charges' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='calculate_born_charges' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="distribution" term="CASTEP distribution">
    <annotation />
    <definition />
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
    <h:div>There are two primary CASTEP distributions - one academic,
one commercial.</h:div>
    </description>   
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='distribution' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='distribution' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="conv_tolwin" term="Convergence tolerance window">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='conv_tolwin' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='conv_tolwin' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="phonon_supercell_indices" term="Phonon supercell indices">
    <annotation />
    <definition />
    <description />    
   <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='force_constants' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='force_constants' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='phonon_supercell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_supercell_indices' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell_indices' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_supercell</golem:childOf>

    
  </entry>

  <entry id="dE_per_ion" term="dE/ion">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptEnthalpyInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptEnthalpyInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dE_per_ion' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dE_per_ion' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptEnthalpyInfo</golem:childOf>  
  </entry>

  <entry id="totalTime" term="Total CPU time taken">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadata[(substring-after(@name, ':')='totalTime' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='totalTime' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="BFGS_enthalpy" term="Enthalpy">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='BFGS_enthalpy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='BFGS_enthalpy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStepData</golem:childOf>

    
  </entry>

  <entry id="phonon_eigenvalue_eigenvectors" term="Phonon eigenvectors and eigenvalues">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint[(substring-after(@dictRef, ':')='qpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:band[(substring-after(@dictRef, ':')='phonon_branch' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_branch' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:eigen[(substring-after(@dictRef, ':')='phonon_eigenvalue_eigenvectors' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_eigenvalue_eigenvectors' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>phonon_branch</golem:childOf>

    
  </entry>

  <entry id="efield_freq_spacing" term="Electric field parameters: frequency spacing">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_freq_spacing' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_freq_spacing' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="phonon_max_cg_steps" term="Maximum conjugate-gradient steps in phonon optimizer">
    <annotation />
    <definition />
    <description />       
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_max_cg_steps' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_max_cg_steps' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="force_constants" term="Force constant matrices">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='force_constants' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='force_constants' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonons</golem:childOf>   
  </entry>

  <entry id="eigenenergies" term="Band structure eigenenergies">
    <annotation />
    <definition />
    <description />      
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='elec_eigenvalues' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='elec_eigenvalues' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint/cml:bandList[(substring-after(@dictRef, ':')='eigenenergies' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='eigenenergies' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>elec_eigenvalues</golem:childOf>

    
  </entry>

  <entry id="born_charge_sum_rule" term="Born charges: sum rule used">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='born_charge_sum_rule' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='born_charge_sum_rule' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="geomOptForceInfo" term="Force">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptForceInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptForceInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStepData</golem:childOf>

    
  </entry>

  <entry id="masses" term="Species Masses">
    <annotation />
    <definition />
    <description>
        <div xmlns="http://www.w3.org/1999/xhtml">
            Atomic masses of each of the species in the simulation.
        </div>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='masses' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='masses' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="finalProperties" term="Final Properties">
    <annotation />
    <definition />
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
        <h:div>
            Final (output) properties calculated within the simulation.
        </h:div>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='finalProperties' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finalProperties' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>   
  </entry>

  <entry id="geomOptDisplInfo" term="Displacements">
    <annotation />
    <definition />
    <description />    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptDisplInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptDisplInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStepData</golem:childOf>

    
  </entry>

  <entry id="externalPressure" term="External pressure">
    <annotation />
    <definition />
    <description>
        <div xmlns="http://www.w3.org/1999/xhtml">
            External pressure applied to the system, as a 3x3 matrix.
        </div>
    </description>       
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='externalPressure' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='externalPressure' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="dR_max" term="|dR|max">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptDisplInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptDisplInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dR_max' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dR_max' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptDisplInfo</golem:childOf>

    
  </entry>

  <entry id="finite_basis_spacing" term="Finite basis spacing">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='finite_basis_spacing' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finite_basis_spacing' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="opticalPolarisability" term="Optical Polarisability">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='polarisabilities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='polarisabilities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='opticalPolarisability' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='opticalPolarisability' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>polarisabilities</golem:childOf>

    
  </entry>

  <entry id="phonon_energy_tol" term="Phonon energy tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_energy_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_energy_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="nElectrons" term="Number of electrons">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='nElectrons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='nElectrons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>NELECTRONS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="efield_max_cycles" term="Electric field calculation: maximum cycles">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_max_cycles' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_max_cycles' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="nBands" term="Number of bands used">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='nBands' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='nBands' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>NBANDS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="UUID" term="UUID">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadata[(substring-after(@name, ':')='UUID' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.xml-cml.org/schema']) or (@name='UUID' and namespace::*[name()='']='http://www.xml-cml.org/schema')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="date" term="Date">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='date' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://purl.org/dc/elements/1.1/title']) or (@name='date' and namespace::*[name()='']='http://purl.org/dc/elements/1.1/title')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="smearing_width" term="Smearing width">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='smearing_width' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='smearing_width' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="phonon_calc_lo_to_splitting" term="LO/TO splitting">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_calc_lo_to_splitting' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_calc_lo_to_splitting' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="mix_scheme" term="Mixing scheme">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='mix_scheme' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mix_scheme' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>MIXING_SCHEME </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>KERKER</golem:value>
        <golem:value>LINEAR</golem:value>
        <golem:value>BROYDEN</golem:value>
        <golem:value>PULAY</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="efield_calc_ion_permittivity" term="Ion permittivity calculated?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_calc_ion_permittivity' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_calc_ion_permittivity' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="geom_disptol" term="Geometry: displacement tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geom_disptol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geom_disptol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_DISP_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="max_sd_steps" term="Maximum number of steepest-descent steps">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='max_sd_steps' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='max_sd_steps' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>MAX_SD_STEPS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="secondd_method" term="Second-derivatives method">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='secondd_method' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='secondd_method' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="fixOcc" term="Fixed band occupancy?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='fixOcc' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='fixOcc' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>FIX_OCCUPANCY </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="latticeVector" term="Lattice vector">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:lattice[(substring-after(@dictRef, ':')='lattice' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='lattice' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:latticeVector[(substring-after(@dictRef, ':')='latticeVector' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.xml-cml.org/schema']) or (@dictRef='latticeVector' and namespace::*[name()='']='http://www.xml-cml.org/schema')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>lattice</golem:childOf>

    
  </entry>

  <entry id="efield_max_cg_steps" term="Electric field: maximum number of CG steps">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_max_cg_steps' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_max_cg_steps' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="phonon_supercell_offset" term="Phonon Supercell: Offset">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='force_constants' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='force_constants' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='phonon_supercell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='phonon_supercell_offset' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell_offset' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_supercell</golem:childOf>

    
  </entry>

  <entry id="phonon_efield_thermodynamics" term="General phonon/efield/thermodynamics parameters">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="creator" term="Creator">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='creator' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://purl.org/dc/elements/1.1/title']) or (@name='creator' and namespace::*[name()='']='http://purl.org/dc/elements/1.1/title')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="phonon_sum_rule" term="Phonons: sum rule">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_sum_rule' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_sum_rule' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="phonon_fine_method" term="Phonons: fine-structure method">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_fine_method' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_fine_method' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="cellConstraints" term="Unit-cell constraints">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='cellConstraints' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellConstraints' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="elec_eigenvalues" term="Electronic Eigenvalues">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='elec_eigenvalues' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='elec_eigenvalues' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="host" term="Hostname">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='host' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='host' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="geomSpinFix" term="Geometry: spins fixed?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geomSpinFix' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomSpinFix' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    
  </entry>

  <entry id="opticalPermittivity" term="Optical Permittivity">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='permittivities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='permittivities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='opticalPermittivity' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='opticalPermittivity' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>permittivities</golem:childOf>

    
  </entry>

  <entry id="bec" term="Born Effective Charges">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='born_effective_charge' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='born_effective_charge' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='bec' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bec' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>born_effective_charge</golem:childOf>

    
  </entry>

  <entry id="ps_spatialrep" term="Pseudopotential: spatial representation">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='ps_spatialrep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='ps_spatialrep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="spinUp" term="Up spins">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='spinUp' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='spinUp' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>NUP </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="double">
    </golem:possibleValues>

  </entry>

  <entry id="phonon_max_cycles" term="Phonons: maximum number of cycles">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_max_cycles' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_max_cycles' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="ir_intensity" term="Infra-red intensity">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint[(substring-after(@dictRef, ':')='qpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:band[(substring-after(@dictRef, ':')='phonon_branch' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_branch' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='ir_intensity' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='ir_intensity' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>phonon_branch</golem:childOf>

    
  </entry>

  <entry id="ucell" term="Unit cell">
    <annotation />
    <definition>Container for the unit cell.</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <h:div class="dictDescription">
      The unit cell, in CASTEP, is the repeating unit of our simulation. CASTEP
      performs simulations under periodic boundary conditions... (etc)
      </h:div>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:crystal[(substring-after(@dictRef, ':')='ucell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='ucell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="cellParameter" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>initialsystem</golem:childOf>
    <golem:childOf>optimizedStructure</golem:childOf>

    
  </entry>

  <entry id="bfgsStep" term="BFGS Step">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="speciesMass" term="Mass of species">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='masses' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='masses' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='speciesMass' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='speciesMass' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>masses</golem:childOf>

    
  </entry>

  <entry id="mix_cut_off_energy" term="Mixing cutoff energy">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='mix_cut_off_energy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mix_cut_off_energy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="pspData" term="Pseudopotential identifier">
    <annotation />
    <definition>
      Identifier (filename or on-the-fly generation string) of a
      pseudopotential
    </definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <h:div class="dictDescription"/>
      <definition>
	Either a filename identifying a pseudopotential, or a
	string allowing the on-the-fly construction of one.
      </definition>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='pspots' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='pspots' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='pspData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='pspData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>pspots</golem:childOf>

    
  </entry>

  <entry id="title" term="Title">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='title' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='title' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="F_max" term="|F|max">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptForceInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptForceInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='F_max' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='F_max' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptForceInfo</golem:childOf>

    
  </entry>

  <entry id="n_spin_fix" term="Number of steps for which spins fixed">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='n_spin_fix' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='n_spin_fix' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="mulliken_atom" term="Mulliken populations">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='mullikenAnalysis' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mullikenAnalysis' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='mulliken_atom' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mulliken_atom' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>mullikenAnalysis</golem:childOf>

    
  </entry>

  <entry id="phonon_convergence_win" term="Phonons: convergence window">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_convergence_win' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_convergence_win' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="stress" term="Stress">
    <annotation />
    <definition>Internal stress of the unit cell.</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <!-- more required -->
      <h:div class="dictDescription">
	Stress is specified as a 3x3 matrix, by definition symmetric;
	it is laid out in the form: <h:pre> xx xy xz xy yy yz xz yz
	zz</h:pre> given axes <h:i>x y z</h:i>. 'Internal stress', in
	this context, could be either internally generated or
	externally applied; it is most commonly encountered in the
	context of minimization of energy of the system with variable
	lattice parameters at fixed external pressure.  <h:p>Note that
	in Golem terms this is *not* a symmetric matrix, in that it is
	specified in full as 3x3 - not as the upper diagonal.
	</h:p>
      </h:div>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='finalProperties' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finalProperties' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='stress' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='stress' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>finalProperties</golem:childOf>

    
  </entry>

  <entry id="RNGseed" term="Random number generator seed">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='RNGseed' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='RNGseed' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>RAND_SEED </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="dynamical_matrix_3Nx3N" term="Dynamical matrix">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dynamical_matrix_3Nx3N' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dynamical_matrix_3Nx3N' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonons</golem:childOf>

    
  </entry>

  <entry id="spinPolarized" term="Spin polarized?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='spinPolarized' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='spinPolarized' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>SPIN_POLARIZED </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="geom_etol" term="Geometry: energy tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geom_etol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geom_etol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_ENERGY_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="geomLinMinTol" term="Geometry: line minimization tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geomLinMinTol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomLinMinTol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    
  </entry>

  <entry id="bondlength" term="Bond length">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='mullikenAnalysis' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mullikenAnalysis' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='bond_pop' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bond_pop' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='bondlength' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bondlength' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>bond_pop</golem:childOf>

    
  </entry>

  <entry id="finite_basis_npoints" term="Number of points in finite basis">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='finite_basis_npoints' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finite_basis_npoints' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="phonon_calculate_dos" term="Calculate phonon density of states?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_calculate_dos' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_calculate_dos' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="qpoint" term="Phonon q-point">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint[(substring-after(@dictRef, ':')='qpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonons</golem:childOf>

    
  </entry>

  <entry id="spinDown" term="Number of down spins">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='spinDown' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='spinDown' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>NDOWN </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="double">
    </golem:possibleValues>

  </entry>

  <entry id="permittivities" term="Permittivities">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='permittivities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='permittivities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="smearing_scheme" term="Smearing scheme">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='smearing_scheme' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='smearing_scheme' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="phonons" term="Phonon Properties">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="fine_gmax" term="Fine Gmax">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='fine_gmax' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='fine_gmax' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="elec_eigenvalue_tol" term="Electronic structure: eigenvalue tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='elec_eigenvalue_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='elec_eigenvalue_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>ELEC_EIGENVALUE_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="geomOptEnthalpyInfo" term="Enthalpy info">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptEnthalpyInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptEnthalpyInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStepData</golem:childOf>

    
  </entry>

  <entry id="task" term="Task">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='task' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='task' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>TASK </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>SINGLEPOINT</golem:value>
        <golem:value>BANDSTRUCTURE</golem:value>
        <golem:value>GEOMETRYOPTIMIZATION</golem:value>
        <golem:value>MOLECULARDYNAMICS</golem:value>
        <golem:value>PHONON</golem:value>
        <golem:value>EFIELD</golem:value>
        <golem:value>PHONON+EFIELD</golem:value>
        <golem:value>OPTICS</golem:value>
        <golem:value>TRANSITIONSTATESEARCH</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="initialsystem" term="Initial System">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='initialsystem' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='initialsystem' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="maxRunTime" term="Maximum runtime">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='maxRunTime' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='maxRunTime' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>RUN_TIME </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="dE_converged" term="Enthalpy Converged?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptEnthalpyInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptEnthalpyInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dE_converged' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dE_converged' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptEnthalpyInfo</golem:childOf>

    
  </entry>

  <entry id="efield_oscillator_q" term="Electric field: oscillator Q-value">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_oscillator_q' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_oscillator_q' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="user" term="User">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='user' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='user' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="geomOptStressInfo" term="Stress info">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStressInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStressInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStepData</golem:childOf>

    
  </entry>

  <entry id="elec_energy_tol" term="Electronic structure: energy tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='elec_energy_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='elec_energy_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>ELEC_ENERGY_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="polarisabilities" term="Polarisabilities">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='polarisabilities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='polarisabilities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="max_SCF_cycles" term="Maximum number of SCF cycles">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='max_SCF_cycles' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='max_SCF_cycles' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>MAX_SCF_CYCLES </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="volume" term="Cell volume">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:property[(substring-after(@dictRef, ':')='volume' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='volume' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>initialsystem</golem:childOf>
    <golem:childOf>optimizedStructure</golem:childOf>

    
  </entry>

  <entry id="contributor" term="Contributor">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadata[(substring-after(@name, ':')='contributor' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://purl.org/dc/elements/1.1/title']) or (@name='contributor' and namespace::*[name()='']='http://purl.org/dc/elements/1.1/title')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="mix_history_length" term="Mixing history length">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='mix_history_length' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mix_history_length' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="cmlversion" term="CML version">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='cmlversion' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='cmlversion' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="mix_spin_amp" term="Mixing spin amplitude">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='mix_spin_amp' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mix_spin_amp' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="geomOptStepData" term="Optimization step data">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>bfgsStep</golem:childOf>

    
  </entry>

  <entry id="popn_cutoff" term="Population cutoff">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='popn_cutoff' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='popn_cutoff' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>POPN_BAND_CUTOFF </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="netCharge" term="Net charge">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='netCharge' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='netCharge' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>CHARGE </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="opt_strategy" term="Optimization strategy">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='opt_strategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='opt_strategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="geomBFGS_cell" term="Geometry: BFGS cell">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geomBFGS_cell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomBFGS_cell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    
  </entry>

  <entry id="Etot" term="Total energy">
    <annotation />
    <definition>Total energy of the calculation.</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <h:div class="dictDescription">
	It should be noted that total energies in DFT
	calculations are relative rather than absolute, and thus
	as such have no intrinsic meaning in and of themselves;
	rather, they only have meaning when considered in
	comparison to atomically-equivalent systems calculated
	at the same precision (plane-wave cutoff, k-grid,
	etcetera).
      </h:div>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='finalProperties' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finalProperties' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='Etot' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='Etot' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>finalProperties</golem:childOf>

    
  </entry>

  <entry id="max_cg_steps" term="Maximum number of conjugate-gradient steps">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='max_cg_steps' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='max_cg_steps' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>MAX_CG_STEPS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="xcFunctional" term="Exchange-correlation functional">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='xcFunctional' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='xcFunctional' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>XC_FUNCTIONAL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>LDA</golem:value>
        <golem:value>PW91</golem:value>
        <golem:value>PBE</golem:value>
        <golem:value>RPBE</golem:value>
        <golem:value>HF</golem:value>
        <golem:value>SHF</golem:value>
        <golem:value>EXX</golem:value>
        <golem:value>SX</golem:value>
        <golem:value>ZERO</golem:value>
        <golem:value>HF-LDA</golem:value>
        <golem:value>SHF-LDA</golem:value>
        <golem:value>EXX-LDA</golem:value>
        <golem:value>SX-LDA</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="geomMethod" term="Geometry optimization method">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geomMethod' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomMethod' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_METHOD </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>BFGS</golem:value>
        <golem:value>DampedMD</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="Smax_converged" term="Stress Converged?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStressInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStressInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='Smax_converged' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='Smax_converged' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStressInfo</golem:childOf>

    
  </entry>

  <entry id="atomicConfiguration" term="Atomic configuration">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:molecule[(substring-after(@dictRef, ':')='atomicConfiguration' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='atomicConfiguration' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>initialsystem</golem:childOf>
    <golem:childOf>optimizedStructure</golem:childOf>

    
  </entry>

  <entry id="geomMaxIter" term="Geometry: maximum number of iterations">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geomMaxIter' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomMaxIter' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    
  </entry>

  <entry id="geom_ftol" term="Geometry: force tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geom_ftol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geom_ftol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_FORCE_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="Smax" term="Smax">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStressInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStressInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='Smax' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='Smax' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptStressInfo</golem:childOf>

    
  </entry>

  <entry id="version" term="Version">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='version' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='version' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="grid_scale" term="Grid scale">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='grid_scale' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='grid_scale' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="phonon_kpoints" term="Phonons: k-points">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='phonon_efield_thermodynamics' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_efield_thermodynamics' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='phonon_kpoints' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_kpoints' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_efield_thermodynamics</golem:childOf>

    
  </entry>

  <entry id="phonon_branch" term="Phonon branch">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint[(substring-after(@dictRef, ':')='qpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:band[(substring-after(@dictRef, ':')='phonon_branch' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_branch' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>qpoint</golem:childOf>

    
  </entry>

  <entry id="lattice" term="Set of lattice vectors - generic read">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:lattice[(substring-after(@dictRef, ':')='lattice' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='lattice' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="lattice" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
    <golem:childOf>initialsystem</golem:childOf>
    <golem:childOf>optimizedStructure</golem:childOf>

    
  </entry>

  <entry id="dRmax_converged" term="Displacements Converged?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptDisplInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptDisplInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dRmax_converged' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dRmax_converged' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptDisplInfo</golem:childOf>

    
  </entry>

  <entry id="efield_ignore_molec_modes" term="Electric field: ignore molecular modes?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_ignore_molec_modes' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_ignore_molec_modes' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="input" term="Input">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="netSpin" term="Net spin">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='netSpin' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='netSpin' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>SPIN </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="numProcs" term="Number of processors used">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='numProcs' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='numProcs' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="geomStrategy" term="Geometry optimization strategy">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="bond_pop" term="Bond population">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='mullikenAnalysis' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mullikenAnalysis' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='bond_pop' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bond_pop' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>mullikenAnalysis</golem:childOf>

    
  </entry>

  <entry id="optimizedStructure" term="Optimized Structure">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='optimizedStructure' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='optimizedStructure' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>bfgsStep</golem:childOf>

    
  </entry>

  <entry id="efield_convergence_win" term="Electric field: convergence window">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_convergence_win' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_convergence_win' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="metalsMethod" term="Metals method">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='metalsMethod' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='metalsMethod' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>METALS_METHOD </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>NONE</golem:value>
        <golem:value>DM</golem:value>
        <golem:value>EDFT</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="efield_params" term="Electric field parameters">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="born_effective_charge" term="Born Effective Charges">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='born_effective_charge' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='born_effective_charge' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="mullikenAnalysis" term="Mulliken population analysis">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='mullikenAnalysis' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mullikenAnalysis' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="efermi_tol" term="Fermi level energy tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efermi_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efermi_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="dcPermittivity" term="DC Permittivity">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='permittivities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='permittivities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='dcPermittivity' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='dcPermittivity' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>permittivities</golem:childOf>

    
  </entry>

  <entry id="Fmax_converged" term="Force Converged?">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[(substring-after(@dictRef, ':')='bfgsStep' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='bfgsStep' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptStepData' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptStepData' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='geomOptForceInfo' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomOptForceInfo' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='Fmax_converged' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='Fmax_converged' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomOptForceInfo</golem:childOf>

    
  </entry>

  <entry id="qpoint_dir" term="Q-point direction">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpoint[(substring-after(@dictRef, ':')='qpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='qpoint_dir' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='qpoint_dir' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>qpoint</golem:childOf>

    
  </entry>

  <entry id="kpoint" term="k-Point List">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:kpointList[(substring-after(@dictRef, ':')='kpoint' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='kpoint' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>cellParams</golem:childOf>

    
  </entry>

  <entry id="max_diis_steps" term="Maximum number of DIIS steps">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='max_diis_steps' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='max_diis_steps' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>MAX_DIIS_STEPS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="finite_basis_corr" term="Finite basis correction">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='finite_basis_corr' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='finite_basis_corr' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>FINITE_BASIS_CORR </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>NONE</golem:value>
        <golem:value>AUTO</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="hosttype" term="Host type">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:metadataList/cml:metadata[(substring-after(@name, ':')='hosttype' and @name[../namespace::*[name()=substring-before(../@name,':')]='http://www.castep.org/cml/dictionary/']) or (@name='hosttype' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="metadata" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="cutoff" term="Cutoff">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='cutoff' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cutoff' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>CUTOFF </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="phonon_supercell" term="Phonon Supercell">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='force_constants' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='force_constants' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='phonon_supercell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>force_constants</golem:childOf>

    
  </entry>

  <entry id="geom_stresstol" term="Geometry: stress tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='geomStrategy' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geomStrategy' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='geom_stresstol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='geom_stresstol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_STRESS_TOL </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>geomStrategy</golem:childOf>

    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="elec_force_tol" term="Electric field: force tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='elec_force_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='elec_force_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="staticPolarisability" term="Static Polarisability">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:propertyList[(substring-after(@dictRef, ':')='polarisabilities' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='polarisabilities' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='staticPolarisability' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='staticPolarisability' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>polarisabilities</golem:childOf>

    
  </entry>

  <entry id="efield_energy_tol" term="Electric field tolerance">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameterList[(substring-after(@dictRef, ':')='efield_params' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_params' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='efield_energy_tol' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='efield_energy_tol' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>efield_params</golem:childOf>

    
  </entry>

  <entry id="data_distribution" term="Data distribution method">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>
    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='data_distribution' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='data_distribution' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>DATA_DISTRIBUTION </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>convertibleToInput</golem:implements>
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>KPOINT</golem:value>
        <golem:value>GVECTOR</golem:value>
        <golem:value>MIXED</golem:value>
        <golem:value>DEFAULT</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="mix_charge_amp" term="Mixing: charge amplitude">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:castep="http://www.castep.org/cml/dictionary/" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform">
      <div xmlns="http://www.w3.org/1999/xhtml" class="dictDescription"/>
    </description>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='input' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='input' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:parameter[(substring-after(@dictRef, ':')='mix_charge_amp' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='mix_charge_amp' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>input</golem:childOf>

    
  </entry>

  <entry id="cellParams" term="Cell file parameters">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:parameterList[(substring-after(@dictRef, ':')='cellParams' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='cellParams' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>


    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>

    
  </entry>

  <entry id="ionic_force_constants_3Nx3N" term="Ionic force constant matrix">
    <annotation />
    <definition>None</definition>
    <description xmlns="http://www.xml-cml.org/schema" xmlns:h="http://www.w3.org/1999/xhtml/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:golem="http://www.lexical.org.uk/golem" xmlns:xsl="http://www.w3.org/1999/XSL/Transform"/>    
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:kpointList[(substring-after(@dictRef, ':')='phonons' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonons' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:propertyList[(substring-after(@dictRef, ':')='force_constants' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='force_constants' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:module[(substring-after(@dictRef, ':')='phonon_supercell' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='phonon_supercell' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]/cml:property[(substring-after(@dictRef, ':')='ionic_force_constants_3Nx3N' and @dictRef[../namespace::*[name()=substring-before(../@dictRef,':')]='http://www.castep.org/cml/dictionary/']) or (@dictRef='ionic_force_constants_3Nx3N' and namespace::*[name()='']='http://www.castep.org/cml/dictionary/')]</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />


    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
    <golem:childOf>phonon_supercell</golem:childOf>

    
  </entry>

  <entry id="comment" term="Comment">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>COMMENT </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
    </golem:possibleValues>

  </entry>

  <entry id="geom_max_iter" term="Geometry: maximum number of iterations">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_MAX_ITER </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="geom_frequency_est" term="Geometry: frequency estimate">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_FREQUENCY_EST </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="num_backup_iter" term="Number of backup iterations">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>NUM_BACKUP_ITER </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="int">
    </golem:possibleValues>

  </entry>

  <entry id="popn_calculate" term="Calculate populations?">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>POPN_CALCULATE </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="basis_precision" term="Basis precision">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>BASIS_PRECISION </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>COARSE</golem:value>
        <golem:value>MEDIUM</golem:value>
        <golem:value>FINE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="xc_vxc_deriv_epsilon" term="XC/vXC derivative epsilon">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>XC_VXC_DERIV_EPSILON </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>

  <entry id="calculate_stress" term="Calculate stress?">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>CALCULATE_STRESS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="pdos_calculate_weights" term="Partial density of states: calculate weights">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>PDOS_CALCULATE_WEIGHTS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="opt_strategy_bias" term="Optimization strategy bias">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>OPT_STRATEGY_BIAS </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="float">
      <golem:range>
        <golem:min>-1.0</golem:min>
        <golem:max>1.0</golem:max>
      </golem:range>
    </golem:possibleValues>

  </entry>

  <entry id="fixed_npw" term="Fixed NPW">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>FIXED_NPW </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>TRUE</golem:value>
        <golem:value>FALSE</golem:value>
      </golem:enumeration>
    </golem:possibleValues>

  </entry>

  <entry id="geom_modulus_est" term="Geometry: modulus estimate">
    <annotation />
    <definition />
    <description />
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>GEOM_MODULUS_EST </xsl:text><xsl:value-of select="$p1" />        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:possibleValues type="float">
    </golem:possibleValues>

  </entry>



   <!-- pyGolem Internals. DO NOT EDIT BEYOND THIS POINT UNLESS YOU
        KNOW WHAT YOU ARE DOING - or things will probably stop working. -->
        
   <!--
     XSLT found in this dictionary is licensed according to the following
     terms:
     
     Copyright (c) 2005-2008 Toby White <tow21@cam.ac.uk>
               (c) 2007-2008 Andrew Walkingshaw <andrew@lexical.org.uk>
               
     Permission is hereby granted, free of charge, to any person obtaining 
     a copy of this software and associated documentation files (the 
     "Software"), to deal in the Software without restriction, including 
     without limitation the rights to use, copy, modify, merge, publish, 
     distribute, sublicense, and/or sell copies of the Software, and to 
     permit persons to whom the Software is furnished to do so, subject to 
     the following conditions:

     The above copyright notice and this permission notice shall be 
      included in all copies or substantial portions of the Software.

     THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS 
     OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF 
     MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. 
     IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY 
     CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, 
     TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE 
     SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
   -->

  <entry id="gwtsystem" term="INTERNAL ENTRY for golem web tool use">
    <definition/>
    <description/>
    <metadataList/>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="absolute" term="Absolutely-positioned concept">
    <definition>Concept which only occurs once in a document</definition>
    <description>
      <h:p>Absolutely-positioned concepts occur exactly once in a document,
           and therefore do not need to be located by specifying a given 
           grouping concept (or chain of grouping concepts).
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="relative" term="Relatively-positioned concept">
    <definition>Concept which may occur many times in a document</definition>
    <description>
      <h:p>Relatively-positioned concepts can occur more than once in a 
           document, and therefore need to be located by specifying a given 
           grouping concept (or chain of grouping concepts).
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="grouping" term="Grouping concept">
    <definition>Concept acting as a container for other concepts</definition>
    <description>
      <h:p>
      Grouping concepts do not directly contain values; instead, they contain
      other, relatively positioned, concepts, which themselves may or may not
      contain values.
      </h:p>
    </description>          
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="value" term="Value-bearing concept">
    <definition>Concept with a direct payload of data</definition>
    <description>
      <h:p>
        Value-bearing concepts directly contain observables -
        data with a value we can extract and evaluate.
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="parameterInInput" term="Input parameter">
    <definition>User-specified input parameters for the simulation.</definition>
    <description>
      <h:p>
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="convertibleToInput" term="Input parameter">
    <definition>User-specified input parameters with defined transforms to
    code-native input.</definition>
    <description>
      <h:p>
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>
  
  <entry id="inFinalProperties" term="Final property">
    <definition>A concept appearing the final properties of a task.</definition>
    <description>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="atomArray" term="FoX Atom array parser">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
		xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		xmlns:cml='http://www.xml-cml.org/schema'
		xmlns:str="http://exslt.org/strings"
		extension-element-prefixes="str"
		>
      <xsl:output method="text" />
      <xsl:template match="/">
        <xsl:apply-templates />
      </xsl:template>
      <xsl:template match="cml:atomArray">
        <xsl:text>[[</xsl:text>
        <xsl:for-each select="cml:atom">
          <xsl:text>["</xsl:text><xsl:value-of select="@elementType" /><xsl:text>"</xsl:text>
          <xsl:text>,</xsl:text>
          <xsl:value-of select="@xFract" />
          <xsl:text>,</xsl:text>
          <xsl:value-of select="@yFract" />
          <xsl:text>,</xsl:text>
          <xsl:value-of select="@zFract" />
          <xsl:text>,</xsl:text>
          <xsl:choose>
            <xsl:when test="@occupancy">
              <xsl:value-of select="@occupancy" />
            </xsl:when>
            <xsl:otherwise>
              <xsl:text>1</xsl:text>
            </xsl:otherwise>
          </xsl:choose>
          <xsl:text>,</xsl:text>
          <xsl:choose>
	    <xsl:when test="@id">
	      <xsl:text>"</xsl:text><xsl:value-of select="@id" /><xsl:text>"</xsl:text>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:text>"Unspecified"</xsl:text>
	    </xsl:otherwise>
          </xsl:choose>
          <xsl:choose>
	    <xsl:when test="position() != last()">
	      <xsl:text>],</xsl:text>
	    </xsl:when>
	    <xsl:otherwise>
	      <xsl:text>]</xsl:text>
	    </xsl:otherwise>
          </xsl:choose>
        </xsl:for-each>
        <xsl:text>], ""]</xsl:text>
      </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:xpath>.//cml:atomArray</golem:xpath>
  </entry>
  
  <entry id="lattice" term="Set of lattice vectors - generic read">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">

      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />

	<xsl:template match="/">
	  <xsl:apply-templates />
	</xsl:template>
	
	<xsl:template match="cml:lattice">
	  <xsl:text>[</xsl:text>
	  <xsl:for-each select="cml:latticeVector">
	    <xsl:text>[</xsl:text> 
	    <xsl:for-each select="str:tokenize(string(.), ' ')" >
	      <xsl:choose>
		<xsl:when test="position() != last()">
		  <xsl:value-of select="." /><xsl:text>,</xsl:text>
		</xsl:when>
		<xsl:otherwise>
		  <xsl:value-of select="." />
		</xsl:otherwise>
	      </xsl:choose>
	    </xsl:for-each>
	    <xsl:choose>
	      <xsl:when test="position() != last()">
		<xsl:text>],</xsl:text>
	      </xsl:when>
	      <xsl:otherwise>
		<xsl:text>]</xsl:text>
	      </xsl:otherwise>
	    </xsl:choose>
	  </xsl:for-each>
	  <xsl:text>]</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:xpath>.//cml:lattice</golem:xpath>
    <golem:possibleValues type="matrix">
      <golem:matrix dimensionx="3" dimensiony="3" type="float" symmetric="false"/>
      <golem:range>
	<golem:minimum>0</golem:minimum>
      </golem:range>
    </golem:possibleValues>
  </entry>
  
  <entry id="metadata" term="Metadata default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
        <xsl:stylesheet version='1.0' 
                xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		xmlns:cml='http://www.xml-cml.org/schema'
		xmlns:str="http://exslt.org/strings"
		xmlns:func="http://exslt.org/functions"
		xmlns:exsl="http://exslt.org/common"
		xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
		extension-element-prefixes="func exsl tohw str"
		exclude-result-prefixes="exsl func tohw xsl str">
        <xsl:output method="text" />
        <xsl:template match="/">
          <xsl:apply-templates />
        </xsl:template>    
	<xsl:template match="cml:metadata">
	  <xsl:text>["</xsl:text><xsl:value-of select="@content" /><xsl:text>", "golem:metadata"]</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
  </entry>
  
  <entry id="matrix" term="Matrix default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
        <xsl:stylesheet version='1.0' 
                xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		xmlns:cml='http://www.xml-cml.org/schema'
		xmlns:str="http://exslt.org/strings"
		xmlns:func="http://exslt.org/functions"
		xmlns:exsl="http://exslt.org/common"
		xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
		extension-element-prefixes="func exsl tohw str"
		exclude-result-prefixes="exsl func tohw xsl str">
        <xsl:output method="text" />
  
  <func:function name="tohw:isAListOfDigits">
    <!-- look only for [0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:choose>
      <xsl:when test="string-length($x)=0">
        <func:result select="false()"/>
      </xsl:when>
      <xsl:when test="substring($x, 1, 1)='0' or
                      substring($x, 1, 1)='1' or
                      substring($x, 1, 1)='2' or
                      substring($x, 1, 1)='3' or
                      substring($x, 1, 1)='4' or
                      substring($x, 1, 1)='5' or
                      substring($x, 1, 1)='6' or
                      substring($x, 1, 1)='7' or
                      substring($x, 1, 1)='8' or
                      substring($x, 1, 1)='9'">
        <xsl:choose>
          <xsl:when test="string-length($x)=1">
            <func:result select="true()"/>
          </xsl:when>
          <xsl:otherwise>
            <func:result select="tohw:isAListOfDigits(substring($x, 2))"/>
          </xsl:otherwise>
        </xsl:choose>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="false()"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnInteger">
    <!-- numbers fitting [\+-][0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:variable name="try">
      <xsl:choose>
        <xsl:when test="starts-with($x, '+')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:when test="starts-with($x, '-')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:otherwise>
          <xsl:value-of select="$x"/>
        </xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <func:result select="tohw:isAListOfDigits($try)"/>
  </func:function>

  <func:function name="tohw:isANumberWithoutExponent">
    <!-- numbers fitting [\+-][0-9]+(\.[0-9]*) -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, '.')">
        <func:result select="tohw:isAnInteger(substring-before($x, '.')) and
                             tohw:isAListOfDigits(substring-after($x, '.'))"/>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="tohw:isAnInteger($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnFPNumber">
    <!-- Try and interpret a string as an exponential number -->
    <!-- should only recognise strings of the form: [\+-][0-9]*\.[0-9]*([DdEe][\+-][0-9]+)? -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, 'd')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'd')) and
                             tohw:isAnInteger(substring-after($x, 'd'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'D')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'D')) and
                             tohw:isAnInteger(substring-after($x, 'D'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'e')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'e')) and
                             tohw:isAnInteger(substring-after($x, 'e'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'E')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'E')) and
                             tohw:isAnInteger(substring-after($x, 'E'))"/>
      </xsl:when>
      <xsl:otherwise>
         <func:result select="tohw:isANumberWithoutExponent($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>
  
      <xsl:output method="text" />
  
      <xsl:template match="/">
        <xsl:apply-templates />
      </xsl:template>
    
      <xsl:template match="cml:matrix">
        <xsl:param name="rowlength">
          <xsl:value-of select="@columns" />
        </xsl:param>
        <xsl:text>[[[</xsl:text>
        <xsl:for-each select="str:tokenize(string(.), ' ')" >
          <xsl:choose>
            <xsl:when test="position() = last()">
              <xsl:choose>
                <xsl:when test="tohw:isAnFPNumber(.)">
                  <xsl:value-of select="." /><xsl:text>]</xsl:text>
                </xsl:when>
                <xsl:otherwise>
                  <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>"]</xsl:text>
                </xsl:otherwise>
              </xsl:choose>
            </xsl:when>
            <xsl:when test="position() mod $rowlength = 0">
              <xsl:choose>
                <xsl:when test="tohw:isAnFPNumber(.)">
                  <xsl:value-of select="." /><xsl:text>],[</xsl:text>
                </xsl:when>
                <xsl:otherwise>
                  <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>"],[</xsl:text>
                </xsl:otherwise>
              </xsl:choose>
            </xsl:when>
            <xsl:otherwise>
              <xsl:choose>
                <xsl:when test="tohw:isAnFPNumber(.)">
                  <xsl:value-of select="." /><xsl:text>,</xsl:text>
                </xsl:when>
                <xsl:otherwise>
                  <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>",</xsl:text>
                </xsl:otherwise>
              </xsl:choose>
            </xsl:otherwise>
          </xsl:choose>
        </xsl:for-each>
        <xsl:text>],</xsl:text>
        <xsl:choose>
          <xsl:when test="@units">
            <xsl:text>"</xsl:text><xsl:value-of select="@units" /><xsl:text>"</xsl:text>
          </xsl:when>
          <xsl:otherwise>
            <xsl:text>""</xsl:text>
          </xsl:otherwise>
        </xsl:choose>
        <xsl:text>]</xsl:text>
      </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="cellParameter" term="Cell parameter default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:str="http://exslt.org/strings"
                      extension-element-prefixes="str"
                      >
        <xsl:output method="text" />
        
        <xsl:template match="/">
          <xsl:apply-templates />
        </xsl:template>
    
        <xsl:template match="cml:cellParameter[@parameterType='length']">
          <xsl:text>[[[</xsl:text>
          <xsl:for-each select="str:tokenize(string(.), ' ')" >
            <xsl:choose>
              <xsl:when test="position() = last()">
                <xsl:value-of select="." />
              </xsl:when>
              <xsl:otherwise>
                <xsl:value-of select="." /><xsl:text>,</xsl:text>
              </xsl:otherwise>
            </xsl:choose>
          </xsl:for-each>
          <xsl:text>],</xsl:text>
          <xsl:choose>
            <xsl:when test="@units">
              <xsl:text>"</xsl:text><xsl:value-of select="@units" /><xsl:text>"</xsl:text>
            </xsl:when>
            <xsl:otherwise>
              <xsl:text>""</xsl:text>
            </xsl:otherwise>
          </xsl:choose>
          <xsl:text>],[[</xsl:text>
        </xsl:template>
        
        <xsl:template match="cml:cellParameter[@parameterType='angle']">
          <xsl:for-each select="str:tokenize(string(.), ' ')" >
            <xsl:choose>
              <xsl:when test="position() = last()">
                <xsl:value-of select="." />
              </xsl:when>
              <xsl:otherwise>
                <xsl:value-of select="." /><xsl:text>,</xsl:text>
              </xsl:otherwise>
            </xsl:choose>
          </xsl:for-each>
          <xsl:text>],</xsl:text>
          <xsl:choose>
            <xsl:when test="@units">
              <xsl:text>"</xsl:text><xsl:value-of select="@units" /><xsl:text>"</xsl:text>
            </xsl:when>
            <xsl:otherwise>
              <xsl:text>""</xsl:text>
            </xsl:otherwise>
          </xsl:choose>
          <xsl:text>]]</xsl:text>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="array" term="Array default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
        <xsl:stylesheet version='1.0' 
                xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		xmlns:cml='http://www.xml-cml.org/schema'
		xmlns:str="http://exslt.org/strings"
		xmlns:func="http://exslt.org/functions"
		xmlns:exsl="http://exslt.org/common"
		xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
		extension-element-prefixes="func exsl tohw str"
		exclude-result-prefixes="exsl func tohw xsl str">
        <xsl:output method="text" />
    
  <func:function name="golemxsl:escape">
    <xsl:param name="text"/>
    <func:result select='str:replace($text, "&apos;", "\&apos;")'/>
  </func:function>
  
  <func:function name="tohw:isAListOfDigits">
    <!-- look only for [0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:choose>
      <xsl:when test="string-length($x)=0">
        <func:result select="false()"/>
      </xsl:when>
      <xsl:when test="substring($x, 1, 1)='0' or
                      substring($x, 1, 1)='1' or
                      substring($x, 1, 1)='2' or
                      substring($x, 1, 1)='3' or
                      substring($x, 1, 1)='4' or
                      substring($x, 1, 1)='5' or
                      substring($x, 1, 1)='6' or
                      substring($x, 1, 1)='7' or
                      substring($x, 1, 1)='8' or
                      substring($x, 1, 1)='9'">
        <xsl:choose>
          <xsl:when test="string-length($x)=1">
            <func:result select="true()"/>
          </xsl:when>
          <xsl:otherwise>
            <func:result select="tohw:isAListOfDigits(substring($x, 2))"/>
          </xsl:otherwise>
        </xsl:choose>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="false()"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnInteger">
    <!-- numbers fitting [\+-][0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:variable name="try">
      <xsl:choose>
        <xsl:when test="starts-with($x, '+')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:when test="starts-with($x, '-')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:otherwise>
          <xsl:value-of select="$x"/>
        </xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <func:result select="tohw:isAListOfDigits($try)"/>
  </func:function>

  <func:function name="tohw:isANumberWithoutExponent">
    <!-- numbers fitting [\+-][0-9]+(\.[0-9]*) -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, '.')">
        <func:result select="tohw:isAnInteger(substring-before($x, '.')) and
                             tohw:isAListOfDigits(substring-after($x, '.'))"/>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="tohw:isAnInteger($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnFPNumber">
    <!-- Try and interpret a string as an exponential number -->
    <!-- should only recognise strings of the form: [\+-][0-9]*\.[0-9]*([DdEe][\+-][0-9]+)? -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, 'd')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'd')) and
                             tohw:isAnInteger(substring-after($x, 'd'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'D')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'D')) and
                             tohw:isAnInteger(substring-after($x, 'D'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'e')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'e')) and
                             tohw:isAnInteger(substring-after($x, 'e'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'E')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'E')) and
                             tohw:isAnInteger(substring-after($x, 'E'))"/>
      </xsl:when>
      <xsl:otherwise>
         <func:result select="tohw:isANumberWithoutExponent($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>
  
        <xsl:template match="/">
          <xsl:apply-templates />
        </xsl:template>

        <xsl:template match="cml:array">
          <xsl:variable name="delim">
            <xsl:choose>
               <xsl:when test="@delimiter">
                 <xsl:value-of select="@delimiter" />
               </xsl:when> 
               <xsl:otherwise>
                 <xsl:text> </xsl:text>
               </xsl:otherwise>
            </xsl:choose>
          </xsl:variable>
          <xsl:text>[[</xsl:text>
            <xsl:for-each select="str:tokenize(string(.), $delim)" >
              <xsl:choose>
                <xsl:when test="tohw:isAnFPNumber(.)">
                  <xsl:value-of select="." />
                </xsl:when>
                <xsl:otherwise>
                  <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>"</xsl:text>
                </xsl:otherwise>
              </xsl:choose>
              <xsl:if test="position() != last()">
                <xsl:text>,</xsl:text>
              </xsl:if>
            </xsl:for-each>
          <xsl:text>],</xsl:text>
          <xsl:choose>
            <xsl:when test="@units">
              <xsl:text>"</xsl:text><xsl:value-of select="@units" /><xsl:text>"</xsl:text>
            </xsl:when>
            <xsl:otherwise>
              <xsl:text>""</xsl:text>
            </xsl:otherwise>
          </xsl:choose>
          <xsl:text>]</xsl:text>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="scalar" term="Scalar default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
        <xsl:stylesheet version='1.0' 
                xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		xmlns:cml='http://www.xml-cml.org/schema'
		xmlns:str="http://exslt.org/strings"
		xmlns:func="http://exslt.org/functions"
		xmlns:exsl="http://exslt.org/common"
		xmlns:tohw="http://www.uszla.me.uk/xsl/1.0/functions"
		extension-element-prefixes="func exsl tohw str"
		exclude-result-prefixes="exsl func tohw xsl str">
        <xsl:output method="text" />
  
  
  <func:function name="tohw:isAListOfDigits">
    <!-- look only for [0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:choose>
      <xsl:when test="string-length($x)=0">
        <func:result select="false()"/>
      </xsl:when>
      <xsl:when test="substring($x, 1, 1)='0' or
                      substring($x, 1, 1)='1' or
                      substring($x, 1, 1)='2' or
                      substring($x, 1, 1)='3' or
                      substring($x, 1, 1)='4' or
                      substring($x, 1, 1)='5' or
                      substring($x, 1, 1)='6' or
                      substring($x, 1, 1)='7' or
                      substring($x, 1, 1)='8' or
                      substring($x, 1, 1)='9'">
        <xsl:choose>
          <xsl:when test="string-length($x)=1">
            <func:result select="true()"/>
          </xsl:when>
          <xsl:otherwise>
            <func:result select="tohw:isAListOfDigits(substring($x, 2))"/>
          </xsl:otherwise>
        </xsl:choose>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="false()"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnInteger">
    <!-- numbers fitting [\+-][0-9]+ -->
    <xsl:param name="x_"/>
    <xsl:variable name="x" select="normalize-space($x_)"/>
    <xsl:variable name="try">
      <xsl:choose>
        <xsl:when test="starts-with($x, '+')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:when test="starts-with($x, '-')">
          <xsl:value-of select="substring($x,2)"/>
        </xsl:when>
        <xsl:otherwise>
          <xsl:value-of select="$x"/>
        </xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <func:result select="tohw:isAListOfDigits($try)"/>
  </func:function>

  <func:function name="tohw:isANumberWithoutExponent">
    <!-- numbers fitting [\+-][0-9]+(\.[0-9]*) -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, '.')">
        <func:result select="tohw:isAnInteger(substring-before($x, '.')) and
                             tohw:isAListOfDigits(substring-after($x, '.'))"/>
      </xsl:when>
      <xsl:otherwise>
        <func:result select="tohw:isAnInteger($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>

  <func:function name="tohw:isAnFPNumber">
    <!-- Try and interpret a string as an exponential number -->
    <!-- should only recognise strings of the form: [\+-][0-9]*\.[0-9]*([DdEe][\+-][0-9]+)? -->
    <xsl:param name="x"/>
    <xsl:choose>
      <xsl:when test="contains($x, 'd')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'd')) and
                             tohw:isAnInteger(substring-after($x, 'd'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'D')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'D')) and
                             tohw:isAnInteger(substring-after($x, 'D'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'e')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'e')) and
                             tohw:isAnInteger(substring-after($x, 'e'))"/>
      </xsl:when>
      <xsl:when test="contains($x, 'E')">
        <func:result select="tohw:isANumberWithoutExponent(substring-before($x, 'E')) and
                             tohw:isAnInteger(substring-after($x, 'E'))"/>
      </xsl:when>
      <xsl:otherwise>
         <func:result select="tohw:isANumberWithoutExponent($x)"/>
      </xsl:otherwise>
    </xsl:choose>
  </func:function>
        
  <xsl:template match="/">
    <xsl:apply-templates />
  </xsl:template>
  
  <xsl:template match="cml:scalar">
    <xsl:variable name="value">
      <xsl:choose>
	<xsl:when test="tohw:isAnFPNumber(.)">
          <xsl:value-of select="." />
	</xsl:when>
	<xsl:otherwise>
          <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>"</xsl:text>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:variable name="units">
      <xsl:choose>
	<xsl:when test="@units">
	  <xsl:text>"</xsl:text><xsl:value-of select="@units" /><xsl:text>"</xsl:text>
	</xsl:when>
	<xsl:otherwise>
	  <xsl:text>""</xsl:text>
	</xsl:otherwise>
      </xsl:choose>
    </xsl:variable>
    <xsl:text>[</xsl:text><xsl:value-of select="$value"/><xsl:text>,</xsl:text><xsl:value-of select="$units" /><xsl:text>]</xsl:text>
  </xsl:template>
</xsl:stylesheet>
    </golem:template>

    <golem:template role="defaultoutput">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:str="http://exslt.org/strings"
                      extension-element-prefixes="str"
                      >
        <xsl:output method="text" />
        <xsl:param name="name" />
        <xsl:param name="value" />
        <xsl:template match="/">
          <xsl:value-of select='$name' /><xsl:value-of select='$value' />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

<!-- MG portal additions -->
  <entry id="pseudopotentialBlock" term="Block output for pseudos">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:str="http://exslt.org/strings"
                      extension-element-prefixes="str">
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
        <xsl:text>
%BLOCK SPECIES_POT
</xsl:text>
        <xsl:for-each select="str:tokenize(string($p1), ';')" >
          <xsl:for-each select="str:tokenize(string(.), ',')" >
            <xsl:text> </xsl:text><xsl:value-of select="." /><xsl:text> </xsl:text>
          </xsl:for-each>
          <xsl:text>
</xsl:text>
        </xsl:for-each>
                <xsl:text>%ENDBLOCK SPECIES_POT
</xsl:text>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
  </entry>   
  
  <entry id="inputPressure" term="Pressure as input in the portal">
    <annotation />
    <definition>Pressure, as inputted in the portal: a single isotropic pressure applied to the entire system</definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="float">
      <golem:range /> <!-- can be negative! -->
    </golem:possibleValues>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0' 
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>
%BLOCK EXTERNAL_PRESSURE 
</xsl:text>
<xsl:value-of select="$p1" /> <xsl:text> 0 0
</xsl:text><xsl:value-of select="$p1" /> <xsl:text> 0
</xsl:text><xsl:value-of select="$p1" /> <xsl:text>
%ENDBLOCK EXTERNAL_PRESSURE
</xsl:text>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="latticeParams" term="Input lattice parameters, as a b c alpha beta gamma">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="matrix">
      <golem:matrix dimensionx="3" dimensiony="2" type="float" symmetric="false"/>
      <golem:range>
        <golem:minimum>0</golem:minimum>
      </golem:range>
    </golem:possibleValues>
    <golem:template role="MG_To_pseudos" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="xml" />
        <xsl:param name="p1" />
        <xsl:param name="p2" />
        <xsl:param name="p3" />
        <xsl:param name="p4" />
        <xsl:param name="p5" />
        <xsl:param name="p6" />
        <xsl:template match="/">
          <mg:latticeParams a="{$p1}" b="{$p2}" c="{$p3}" alpha="{$p4}"
                            beta="{$p5}" gamma="{$p6}" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template> 
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="spaceGroupLabel" term="Space group">
    <annotation />
    <definition>Space group of the inputted structure.</definition>
    <description>
      Space group of the inputted structure. This will be used to
      either expand the unit cell into the P1 setting (for codes which do not 
      deal with unit cell expansion) and/or to construct symmetry constraints
      for the simulation; in the case of CASTEP, we construct the P1 cell and
      find the relevant symmetry matrices.
    </description>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>1: P1</golem:value>
        <golem:value>2: P-1</golem:value>
        <golem:value>3: P2 (unique axis b)</golem:value>
        <golem:value>3: P2 (unique axis c)</golem:value>
        <golem:value>4: P2_{1} (unique axis b)</golem:value>
        <golem:value>4: P2_{1} (unique axis c)</golem:value>
        <golem:value>5: C2 (unique axis b)</golem:value>
        <golem:value>5: C2 (unique axis c)</golem:value>
        <golem:value>6: Pm (unique axis b)</golem:value>
        <golem:value>6: Pm (unique axis c)</golem:value>
        <golem:value>7: Pc (unique axis b)</golem:value>
        <golem:value>7: Pc (unique axis c)</golem:value>
        <golem:value>8: Cm (unique axis b)</golem:value>
        <golem:value>8: Cm (unique axis c)</golem:value>
        <golem:value>9: Cc (unique axis b)</golem:value>
        <golem:value>9: Cc (unique axis c)</golem:value>
        <golem:value>10: P2/m (unique axis b)</golem:value>
        <golem:value>10: P2/m (unique axis c)</golem:value>
        <golem:value>11: P2_{1}/m (unique axis b)</golem:value>
        <golem:value>11: P2_{1}/m (unique axis c)</golem:value>
        <golem:value>12: C2/m (unique axis b)</golem:value>
        <golem:value>12: C2/m (unique axis c)</golem:value>
        <golem:value>13: P2/c (unique axis b)</golem:value>
        <golem:value>13: P2/c (unique axis c)</golem:value>
        <golem:value>14: P2_{1}/c (unique axis b)</golem:value>
        <golem:value>14: P2_{1}/c (unique axis c)</golem:value>
        <golem:value>15: C2/c (unique axis b)</golem:value>
        <golem:value>15: C2/c (unique axis c)</golem:value>
        <golem:value>16: P222</golem:value>
        <golem:value>17: P222_{1}</golem:value>
        <golem:value>18: P2_{1}2_{1}2</golem:value>
        <golem:value>19: P2_{1}2_{1}2_{1}</golem:value>
        <golem:value>20: C222_{1}</golem:value>
        <golem:value>21: C222</golem:value>
        <golem:value>22: F222</golem:value>
        <golem:value>23: I222</golem:value>
        <golem:value>24: I2_{1}2_{1}2_{1}</golem:value>
        <golem:value>25: Pmm2</golem:value>
        <golem:value>26: Pmc2_{1}</golem:value>
        <golem:value>27: Pcc2</golem:value>
        <golem:value>28: Pma2</golem:value>
        <golem:value>29: Pca2_{1}</golem:value>
        <golem:value>30: Pnc2</golem:value>
        <golem:value>31: Pmn2_{1}</golem:value>
        <golem:value>32: Pba2</golem:value>
        <golem:value>33: Pna2_{1}</golem:value>
        <golem:value>34: Pnn2</golem:value>
        <golem:value>35: Cmm2</golem:value>
        <golem:value>36: Cmc2_{1}</golem:value>
        <golem:value>37: Ccc2</golem:value>
        <golem:value>38: Amm2</golem:value>
        <golem:value>39: Aem2</golem:value>
        <golem:value>40: Ama2</golem:value>
        <golem:value>41: Aea2</golem:value>
        <golem:value>42: Fmm2</golem:value>
        <golem:value>43: Fdd2</golem:value>
        <golem:value>44: Imm2</golem:value>
        <golem:value>45: Iba2</golem:value>
        <golem:value>46: Ima2</golem:value>
        <golem:value>47: Pmmm</golem:value>
        <golem:value>48: Pnnn (origin choice 1)</golem:value>
        <golem:value>48: Pnnn (origin choice 2)</golem:value>
        <golem:value>49: Pccm</golem:value>
        <golem:value>50: Pban (origin choice 1)</golem:value>
        <golem:value>50: Pban (origin choice 2)</golem:value>
        <golem:value>51: Pmma</golem:value>
        <golem:value>52: Pnna</golem:value>
        <golem:value>53: Pmna</golem:value>
        <golem:value>54: Pcca</golem:value>
        <golem:value>55: Pbam</golem:value>
        <golem:value>56: Pccn</golem:value>
        <golem:value>57: Pbcm</golem:value>
        <golem:value>58: Pnnm</golem:value>
        <golem:value>59: Pmmn (origin choice 1)</golem:value>
        <golem:value>59: Pmmn (origin choice 2)</golem:value>
        <golem:value>60: Pbcn</golem:value>
        <golem:value>61: Pbca</golem:value>
        <golem:value>62: Pnma</golem:value>
        <golem:value>63: Cmcm</golem:value>
        <golem:value>64: Cmce</golem:value>
        <golem:value>65: Cmmm</golem:value>
        <golem:value>66: Cccm</golem:value>
        <golem:value>67: Cmme</golem:value>
        <golem:value>68: Ccce (origin choice 1)</golem:value>
        <golem:value>68: Ccce (origin choice 2)</golem:value>
        <golem:value>69: Fmmm</golem:value>
        <golem:value>70: Fddd (origin choice 1)</golem:value>
        <golem:value>70: Fddd (origin choice 2)</golem:value>
        <golem:value>71: Immm</golem:value>
        <golem:value>72: Ibam</golem:value>
        <golem:value>73: Ibca</golem:value>
        <golem:value>74: Imma</golem:value>
        <golem:value>75: P4</golem:value>
        <golem:value>76: P4_{1}</golem:value>
        <golem:value>77: P4_{2}</golem:value>
        <golem:value>78: P4_{3}</golem:value>
        <golem:value>79: I4</golem:value>
        <golem:value>80: I4_{1}</golem:value>
        <golem:value>81: P-4</golem:value>
        <golem:value>82: I-4</golem:value>
        <golem:value>83: P4/m</golem:value>
        <golem:value>84: P4_{2}/m</golem:value>
        <golem:value>85: P4/n (origin choice 1)</golem:value>
        <golem:value>85: P4/n (origin choice 2)</golem:value>
        <golem:value>86: P4_{2}/n (origin choice 1)</golem:value>
        <golem:value>86: P4_{2}/n (origin choice 2)</golem:value>
        <golem:value>87: I4/m</golem:value>
        <golem:value>88: I4_{1}/a (origin choice 1)</golem:value>
        <golem:value>88: I4_{1}/a (origin choice 2)</golem:value>
        <golem:value>89: P422</golem:value>
        <golem:value>90: P42_{1}2</golem:value>
        <golem:value>91: P4_{1}22</golem:value>
        <golem:value>92: P4_{1}2_{1}2</golem:value>
        <golem:value>93: P4_{2}22</golem:value>
        <golem:value>94: P4_{2}2_{1}2</golem:value>
        <golem:value>95: P4_{3}22</golem:value>
        <golem:value>96: P4_{3}2_{1}2</golem:value>
        <golem:value>97: I422</golem:value>
        <golem:value>98: I4_{1}22</golem:value>
        <golem:value>99: P4mm</golem:value>
        <golem:value>100: P4bm</golem:value>
        <golem:value>101: P4_{2}cm</golem:value>
        <golem:value>102: P4_{2}nm</golem:value>
        <golem:value>103: P4cc</golem:value>
        <golem:value>104: P4nc</golem:value>
        <golem:value>105: P4_{2}mc</golem:value>
        <golem:value>106: P4_{2}bc</golem:value>
        <golem:value>107: I4mm</golem:value>
        <golem:value>108: I4cm</golem:value>
        <golem:value>109: I4_{1}md</golem:value>
        <golem:value>110: I4_{1}cd</golem:value>
        <golem:value>111: P-42m</golem:value>
        <golem:value>112: P-42c</golem:value>
        <golem:value>113: P-42_{1}m</golem:value>
        <golem:value>114: P-42_{1}c</golem:value>
        <golem:value>115: P-4m2</golem:value>
        <golem:value>116: P-4c2</golem:value>
        <golem:value>117: P-4b2</golem:value>
        <golem:value>118: P-4n2</golem:value>
        <golem:value>119: I-4m2</golem:value>
        <golem:value>120: I-4c2</golem:value>
        <golem:value>121: I-42m</golem:value>
        <golem:value>122: I-42d</golem:value>
        <golem:value>123: P4/mmm</golem:value>
        <golem:value>124: P4/mcc</golem:value>
        <golem:value>125: P4/nbm (origin choice 1)</golem:value>
        <golem:value>125: P4/nbm (origin choice 2)</golem:value>
        <golem:value>126: P4/nnc (origin choice 1)</golem:value>
        <golem:value>126: P4/nnc (origin choice 2)</golem:value>
        <golem:value>127: P4/mbm</golem:value>
        <golem:value>128: P4/mnc</golem:value>
        <golem:value>129: P4/nmm (origin choice 1)</golem:value>
        <golem:value>129: P4/nmm (origin choice 2)</golem:value>
        <golem:value>130: P4/ncc (origin choice 1)</golem:value>
        <golem:value>130: P4/ncc (origin choice 2)</golem:value>
        <golem:value>131: P4_{2}/mmc</golem:value>
        <golem:value>132: P4_{2}/mcm</golem:value>
        <golem:value>133: P4_{2}/nbc (origin choice 1)</golem:value>
        <golem:value>133: P4_{2}/nbc (origin choice 2)</golem:value>
        <golem:value>134: P4_{2}/nnm (origin choice 1)</golem:value>
        <golem:value>134: P4_{2}/nnm (origin choice 2)</golem:value>
        <golem:value>135: P4_{2}/mbc</golem:value>
        <golem:value>136: P4_{2}/mnm</golem:value>
        <golem:value>137: P4_{2}/nmc (origin choice 1)</golem:value>
        <golem:value>137: P4_{2}/nmc (origin choice 2)</golem:value>
        <golem:value>138: P4_{2}/ncm (origin choice 1)</golem:value>
        <golem:value>138: P4_{2}/ncm (origin choice 2)</golem:value>
        <golem:value>139: I4/mmm</golem:value>
        <golem:value>140: I4/mcm</golem:value>
        <golem:value>141: I4_{1}/amd (origin choice 1)</golem:value>
        <golem:value>141: I4_{1}/amd (origin choice 2)</golem:value>
        <golem:value>142: I4_{1}/acd (origin choice 1)</golem:value>
        <golem:value>142: I4_{1}/acd (origin choice 2)</golem:value>
        <golem:value>143: P3</golem:value>
        <golem:value>144: P3_{1}</golem:value>
        <golem:value>145: P3_{2}</golem:value>
        <golem:value>146: R3 (rhombohedral axes)</golem:value>
        <golem:value>146: R3 (hexagonal axes)</golem:value>
        <golem:value>147: P-3</golem:value>
        <golem:value>148: R-3 (rhombohedral axes)</golem:value>
        <golem:value>148: R-3 (hexagonal axes)</golem:value>
        <golem:value>149: P312</golem:value>
        <golem:value>150: P321</golem:value>
        <golem:value>151: P3_{1}12</golem:value>
        <golem:value>152: P3_{1}21</golem:value>
        <golem:value>153: P3_{2}12</golem:value>
        <golem:value>154: P3_{2}21</golem:value>
        <golem:value>155: R32 (rhombohedral axes)</golem:value>
        <golem:value>155: R32 (hexagonal axes)</golem:value>
        <golem:value>156: P3m1</golem:value>
        <golem:value>157: P31m</golem:value>
        <golem:value>158: P3c1</golem:value>
        <golem:value>159: P31c</golem:value>
        <golem:value>160: R3m (rhombohedral axes)</golem:value>
        <golem:value>160: R3m (hexagonal axes)</golem:value>
        <golem:value>161: R3c (rhombohedral axes)</golem:value>
        <golem:value>161: R3c (hexagonal axes)</golem:value>
        <golem:value>162: P-31m</golem:value>
        <golem:value>163: P-31c</golem:value>
        <golem:value>164: P-3m1</golem:value>
        <golem:value>165: P-3c1</golem:value>
        <golem:value>166: R-3m (rhombohedral axes)</golem:value>
        <golem:value>166: R-3m (hexagonal axes)</golem:value>
        <golem:value>167: R-3c (rhombohedral axes)</golem:value>
        <golem:value>167: R-3c (hexagonal axes)</golem:value>
        <golem:value>168: P6</golem:value>
        <golem:value>169: P6_{1}</golem:value>
        <golem:value>170: P6_{5}</golem:value>
        <golem:value>171: P6_{2}</golem:value>
        <golem:value>172: P6_{4}</golem:value>
        <golem:value>173: P6_{3}</golem:value>
        <golem:value>174: P-6</golem:value>
        <golem:value>175: P6/m</golem:value>
        <golem:value>176: P6_{3}/m</golem:value>
        <golem:value>177: P622</golem:value>
        <golem:value>178: P6_{1}22</golem:value>
        <golem:value>179: P6_{5}22</golem:value>
        <golem:value>180: P6_{2}22</golem:value>
        <golem:value>181: P6_{4}22</golem:value>
        <golem:value>182: P6_{3}22</golem:value>
        <golem:value>183: P6mm</golem:value>
        <golem:value>184: P6cc</golem:value>
        <golem:value>185: P6_{3}cm</golem:value>
        <golem:value>186: P6_{3}mc</golem:value>
        <golem:value>187: P-6m2</golem:value>
        <golem:value>188: P-6c2</golem:value>
        <golem:value>189: P-62m</golem:value>
        <golem:value>190: P-62c</golem:value>
        <golem:value>191: P6/mmm</golem:value>
        <golem:value>192: P6/mcc</golem:value>
        <golem:value>193: P6_{3}/mcm</golem:value>
        <golem:value>194: P6_{3}/mmc</golem:value>
        <golem:value>195: P23</golem:value>
        <golem:value>196: F23</golem:value>
        <golem:value>197: I23</golem:value>
        <golem:value>198: P2_{1}3</golem:value>
        <golem:value>199: I2_{1}3</golem:value>
        <golem:value>200: Pm-3</golem:value>
        <golem:value>201: Pn-3 (origin choice 1)</golem:value>
        <golem:value>201: Pn-3 (origin choice 2)</golem:value>
        <golem:value>202: Fm-3</golem:value>
        <golem:value>203: Fd-3 (origin choice 1)</golem:value>
        <golem:value>203: Fd-3 (origin choice 2)</golem:value>
        <golem:value>204: Im-3</golem:value>
        <golem:value>205: Pa-3</golem:value>
        <golem:value>206: Ia-3</golem:value>
        <golem:value>207: P432</golem:value>
        <golem:value>208: P4_{2}32</golem:value>
        <golem:value>209: F432</golem:value>
        <golem:value>210: F4_{1}32</golem:value>
        <golem:value>211: I432</golem:value>
        <golem:value>212: P4_{3}32</golem:value>
        <golem:value>213: P4_{1}32</golem:value>
        <golem:value>214: I4_{1}32</golem:value>
        <golem:value>215: P-43m</golem:value>
        <golem:value>216: F-43m</golem:value>
        <golem:value>217: I-43m</golem:value>
        <golem:value>218: P-43n</golem:value>
        <golem:value>219: F-43c</golem:value>
        <golem:value>220: I-43d</golem:value>
        <golem:value>221: Pm-3m</golem:value>
        <golem:value>222: Pn-3n (origin choice 1)</golem:value>
        <golem:value>222: Pn-3n (origin choice 2)</golem:value>
        <golem:value>223: Pm-3n</golem:value>
        <golem:value>224: Pn-3m (origin choice 1)</golem:value>
        <golem:value>224: Pn-3m (origin choice 2)</golem:value>
        <golem:value>225: Fm-3m</golem:value>
        <golem:value>226: Fm-3c</golem:value>
        <golem:value>227: Fd-3m (origin choice 1)</golem:value>
        <golem:value>227: Fd-3m (origin choice 2)</golem:value>
        <golem:value>228: Fd-3c (origin choice 1)</golem:value>
        <golem:value>228: Fd-3c (origin choice 2)</golem:value>
        <golem:value>229: Im-3m</golem:value>
        <golem:value>230: Ia-3d</golem:value>
      </golem:enumeration>
    </golem:possibleValues>
    <golem:template role="MG_To_pseudos" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="xml" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <mg:spaceGroup symbol="{$p1}" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>

    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="origin" term="Origin of the lattice">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>1</golem:value>
        <golem:value>2</golem:value>
      </golem:enumeration>
    </golem:possibleValues>      
    <golem:template role="MG_To_pseudos" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="xml" />
        <xsl:param name="p1" />

        <xsl:template match="/">
          <mg:origin><xsl:value-of select="$p1" /></mg:origin>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="pseudopotentialType" term="Pseudopotential type">
    <annotation />
    <definition>Type of pseudopotential.</definition>
    <description>
      Type of pseudopotentials (norm-conserving, ultrasoft, or on-the-fly) 
      to be used in this calculation.
    </description>
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>ultrasoft</golem:value>
        <golem:value>norm-conserving</golem:value>
        <golem:value>on-the-fly</golem:value>
      </golem:enumeration>
    </golem:possibleValues>      
    <golem:template role="MG_To_pseudos" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="xml" />
        <xsl:param name="p1" />

        <xsl:template match="/">
          <mg:pseudopotentialType><xsl:value-of select="$p1" /></mg:pseudopotentialType>
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="atomCoords" term="Type and position of an atom in the unit cell, in input">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="matrix">
      <!-- because this has heterogeneous type, it's a nightmare - the atom
           has different type from its position. The portal will have to
           special-case this, as I've been saying, because with the current
           design of the rest of the system there's no ontologically sound
           way of dealing with this. We'll just have to suck it up.
          
          So: we treat input here as strings. -->
      <golem:matrix dimensionx="4" dimensiony="1" type="string" symmetric="false"/>
    </golem:possibleValues>
    <golem:template role="MG_To_pseudos" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="xml" />
        <xsl:param name="p1" />
        <xsl:param name="p2" />
        <xsl:param name="p3" />
        <xsl:param name="p4" />
        <xsl:template match="/">
          <mg:atom label="{$p1}" a="{$p2}" b="{$p3}" c="{$p4}" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>

    <golem:implements>parameterInInput</golem:implements>
  </entry>
  
 <entry id="mg_lowerPressure" term="Minimum pressure to sweep from in simulation">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="float">
      <golem:range>
        <golem:minimum>0</golem:minimum>
      </golem:range>
    </golem:possibleValues>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>min: </xsl:text><xsl:value-of select="$p1" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="mg_upperPressure" term="Maximum pressure to sweep to in workflow">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="float">
      <golem:range>
        <golem:minimum>0</golem:minimum>
      </golem:range>
    </golem:possibleValues>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>max: </xsl:text><xsl:value-of select="$p1" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>

  <entry id="mg_numberOfSimulations" term="Number of simulations to run in this workflow">
    <annotation />
    <definition></definition>
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="int">
      <golem:range>
        <golem:minimum>2</golem:minimum>
      </golem:range>
    </golem:possibleValues>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>steps: </xsl:text><xsl:value-of select="$p1" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:implements>parameterInInput</golem:implements>
  </entry>
    
  <entry id="mg_initk0" term="Initial input for k0 in fit">
    <definition></definition>
    <annotation />
    <description/>    
    <metadataList>
      <metadata name="dc:creator" content="golem-kiln" />
    </metadataList>
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>soft</golem:value>
        <golem:value>medium</golem:value>
        <golem:value>hard</golem:value>
      </golem:enumeration>      
    </golem:possibleValues>
    <golem:implements>parameterInInput</golem:implements>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'
                      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
                      xmlns:cml='http://www.xml-cml.org/schema'
                      xmlns:mg='http://www.materialsgrid.org/schema/cell/'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>k0: </xsl:text><xsl:value-of select="$p1" />
        </xsl:template>
      </xsl:stylesheet>
    </golem:template>
  </entry>

  <entry id="qualityLevel" term="">
    <golem:possibleValues type="string">
      <golem:enumeration>
        <golem:value>MEDIUM</golem:value>
        <golem:value>FINE</golem:value>                   
        <golem:value>PRECISE</golem:value>       
      </golem:enumeration>
    </golem:possibleValues>
  </entry>

  <entry id="symmetry_generate" term="">
    <golem:possibleValues type="string"> </golem:possibleValues>
    <golem:template role="arb_to_input" binding="input" input="external">
      <xsl:stylesheet version='1.0'                     
        xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
        xmlns:cml='http://www.xml-cml.org/schema'>
        <xsl:strip-space elements="*" />
        <xsl:output method="text" />
        <xsl:param name="p1" />
        <xsl:template match="/">
          <xsl:text>SYMMETRY_GENERATE</xsl:text><xsl:value-of select="$p1" /> </xsl:template>
      </xsl:stylesheet>
    </golem:template>
  </entry>
</dictionary>
<dictionary 
  namespace="http://www.esc.cam.ac.uk/ossia"
  title="OSSIA dictionary"
  xmlns="http://www.xml-cml.org/schema"
  xmlns:h="http://www.w3.org/1999/xhtml/"
  xmlns:cml="http://www.xml-cml.org/schema"
  xmlns:xsd="http://www.w3.org/2001/XMLSchema"
  xmlns:golem="http://www.lexical.org.uk/golem"
  xmlns:xsl="http://www.w3.org/1999/XSL/Transform">

  <metadataList>
    <metadata name="dc:creator" content="golem-kiln" />
  </metadataList>

  <entry id="gwtsystem" term="INTERNAL ENTRY for golem web tool use">
    <definition/>
    <description/>
    <metadataList/>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="absolute" term="Absolutely-positioned concept">
    <definition>Concept which only occurs once in a document</definition>
    <description>
      <h:p>Absolutely-positioned concepts occur exactly once in a document,
           and therefore do not need to be located by specifying a given 
           grouping concept (or chain of grouping concepts).
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="relative" term="Relatively-positioned concept">
    <definition>Concept which may occur many times in a document</definition>
    <description>
      <h:p>Relatively-positioned concepts can occur more than once in a 
           document, and therefore need to be located by specifying a given 
           grouping concept (or chain of grouping concepts).
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="grouping" term="Grouping concept">
    <definition>Concept acting as a container for other concepts</definition>
    <description>
      <h:p>
      Grouping concepts do not directly contain values; instead, they contain
      other, relatively positioned, concepts, which themselves may or may not
      contain values.
      </h:p>
    </description>          
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="value" term="Value-bearing concept">
    <definition>Concept with a direct payload of data</definition>
    <description>
      <h:p>
        Value-bearing concepts directly contain observables -
        data with a value we can extract and evaluate.
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="parameterInInput" term="Input parameter">
    <definition>User-specified input parameters for the simulation.</definition>
    <description>
      <h:p>
      </h:p>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="inFinalProperties" term="Final property">
    <definition>A concept appearing the final properties of a task.</definition>
    <description>
    </description>
    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="matrix" term="Matrix default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />
	
	<xsl:template match="/">
	  <xsl:apply-templates />
	</xsl:template>
	
	<xsl:template match="cml:matrix">
	  <xsl:param name="rowlength">
	    <xsl:value-of select="@columns" />
	  </xsl:param>
	  <xsl:text>[</xsl:text>
	  <xsl:for-each select="str:tokenize(string(.), ' ')" >
	    <xsl:if test="position() mod $rowlength = 1">
	      <xsl:text>[</xsl:text>
	    </xsl:if>
	    <xsl:value-of select="." /><xsl:text>,</xsl:text>
	    <xsl:if test="position() mod $rowlength = 0">
	      <xsl:text>],</xsl:text>
	    </xsl:if>
	  </xsl:for-each>
	  <xsl:text>]</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="cellParameter" term="Cell parameter default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />
	
	<xsl:template match="/">
	  <xsl:apply-templates />
	</xsl:template>

	<xsl:template match="cml:cellParameter[@parameterType='length']">
	  <xsl:text>[[</xsl:text>
	  <xsl:for-each select="str:tokenize(string(.), ' ')" >
	    <xsl:value-of select="." /><xsl:text>,</xsl:text>
	  </xsl:for-each>
	  <xsl:text>],[</xsl:text>
	</xsl:template>
	<xsl:template match="cml:cellParameter[@parameterType='angle']">
	  <xsl:for-each select="str:tokenize(string(.), ' ')" >
	    <xsl:value-of select="." /><xsl:text>,</xsl:text>
	  </xsl:for-each>
	  <xsl:text>]]</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="array" term="Array default call">
    <!-- DANGER ASSUMES WHITESPACE SEPARATION - ONLY SAFE FOR FOX -->
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />
	
	<xsl:template match="/">
	  <xsl:apply-templates />
	</xsl:template>

	<xsl:template match="cml:array">
	  <xsl:text>[</xsl:text>
	  <xsl:for-each select="str:tokenize(string(.), ' ')" >
	    <xsl:value-of select="." /><xsl:text>,</xsl:text>
	  </xsl:for-each>
	  <xsl:text>]</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="scalar" term="Scalar string default call">
    <annotation />
    <definition />
    <description />
    <metadataList />
    <golem:template role="getvalue" binding="pygolem_serialization">
      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />
	
	<xsl:template match="/">
	  <xsl:apply-templates />
	</xsl:template>

	<xsl:template match="cml:scalar">
	  <xsl:text>"</xsl:text><xsl:value-of select="." /><xsl:text>"</xsl:text>
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>

    <golem:template role="defaultoutput">
      <xsl:stylesheet version='1.0' 
		      xmlns:xsl='http://www.w3.org/1999/XSL/Transform'
		      xmlns:cml='http://www.xml-cml.org/schema'
		      xmlns:str="http://exslt.org/strings"
		      extension-element-prefixes="str"
		      >
	<xsl:output method="text" />
	<xsl:param name="name" />
	<xsl:param name="value" />
	<xsl:template match="/">
	  <xsl:value-of select='$name' /><xsl:value-of select='$value' />
	</xsl:template>
      </xsl:stylesheet>
    </golem:template>
    <golem:seealso>gwtsystem</golem:seealso>
  </entry>

  <entry id="HeatCapacity" term="Heat capacity">
    <annotation />
    <definition>Heat capacity</definition>
    <description>
      <h:p>The value of the heat capacity obtained from the variance
      of the energy divided by the square of the temperature, as per
      the usual definition for the canonical ensemble. Units are set
      to be dimensionless because we have defined temperature in units
      of energy, and we set Boltzmann's constant to equal 1 with no
      units.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:HeatCapacity']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="ColdPattern" term="Cold start configuration">
    <annotation />
    <definition>Cold start configuration</definition>
    <description>
    <h:p>An array of length Number of Sites, with an element for each site. For a cold
    start, the value of each element of this array specifies the number of the type of
    atom (ranging from 1 to the Number of Species).</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:initialModule']/cml:parameterList/cml:parameter[@dictRef='ossia:ColdPattern']</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="NumberOfSpecies" term="Number of species">
    <annotation />
    <definition>Number of atomic species</definition>
    <description>
    <h:p>Number of different type of atomic species involved in the ordering processes. 
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:NumberOfSpecies']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="temperature" term="Configuration temperature">
    <annotation />
    <definition>Configuration temperature</definition>
    <description>
    <h:p>The set temperature is used to control the Metropolis Monte
    Carlo algorithm. Denoting <h:i>E</h:i> as the change in energy
    associated with a proposed change in the configuration, the change
    is accepted if <h:i>E</h:i> is negative. Otherwisee the proposed
    change is accepted with probability given by
    exp(-<h:i>E</h:i>/<h:i>T</h:i>), where <h:i>T</h:i> is the set temperature.
    The units of temperature are the same as the units of the exchange
    parameters, and OSSIA has no units-specific dependency.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:temperature']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="emin:initialModule" term="Initial System">
    <annotation />
    <definition>Module for initial system</definition>
    <description>
    <h:p>Module to contain information about the state of the initial system.</h:p>
    </description>    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:initialModule']</golem:xpath>
    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="energy" term="Energy">
    <annotation />
    <definition>Instantaneous value of the energy of the configuration</definition>
    <description>
    <h:p>The energy of the configuration, with units as specified for the exchange interaction
    (eV by default).</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:propertyList/cml:property[@dictRef='ossia:energy']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="NumberOfSpins" term="Number of spins">
    <annotation />
    <definition>Number of spins</definition>
    <description>
    <h:p>Total number of ordering sites (called spins) in the sample. 
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:NumberOfSpins']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="SampleRate" term="Sampling rate">
    <annotation />
    <definition>Rate of sampling configurations for average quantities</definition>
    <description>
    <h:p>Because there is a cost associated with computing average quantities, and because
    sequential configurations are correlated, OSSIA samples configurations for average
    quantities over pre-set intervals, as set by this parameter.
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:SampleRate']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="Jmax" term="Exchange interaction energies">
    <annotation />
    <definition>Exchange interaction energies</definition>
    <description>
    <h:p>The exchange energy is defined according to the relation that an energy associated
    with two neighbouring sites is given as <h:i>E</h:i> = <h:i>JS(1)S(2)</h:i>, where <h:i>J</h:i>
    is the exchange energy, and <h:i>S(1)</h:i> and <h:i>S(2)</h:i> are variables that describe the
    occupancy of two atomic sites. Typically <h:i>S</h:i> will have value of 0 or 1. We arbitrarily
    associate the units of eV, although since everything is defined in the same unit terms
    (including temperature) this is not important for the running of the simulation.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:Jmax']</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="emin:finalModule" term="Finalization">
    <annotation />
    <definition>Module for final properties and configuration</definition>
    <description>
    <h:p>Module to hold the final properties and configuration.</h:p>
    </description>    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']</golem:xpath>
    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="PDF1" term="First PDF value for first atom types">
    <annotation />
    <definition>First-neighbour PDF value for first atom types</definition>
    <description>
    <h:p>First-neighbour pair distribution function value for first atom types.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:PDF1']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="runtime" term="Time taken">
    <annotation />
    <definition>Time taken for the simulation</definition>
    <description>
    <h:p>Time taken for the simulation, units of seconds.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:runtime']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="PDF" term="Pair distribution function">
    <annotation />
    <definition>Near-neighbour pair distribution function</definition>
    <description>
    <h:p>A matrix giving the partial pair distribution function for all neighbours
    that interact in the sample Hamiltonian.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:PDF']</golem:xpath>
    <golem:template call="matrix" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="NumberOfSites" term="Number of sites">
    <annotation />
    <definition>Number of sites</definition>
    <description>
    <h:p>Number of atomic sites in the repeating unit.
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:NumberOfSites']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="Stiffness" term="Inverse of the susceptibility">
    <annotation />
    <definition>Inverse of the susceptibility</definition>
    <description>
    <h:p>Inverse of the susceptibility.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:Stiffness']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="EnergySquared" term="Energy squared">
    <annotation />
    <definition>Mean value of the energy squared.</definition>
    <description>
    <h:p>Mean value of the square of the energy of the system, averaged over all analysis
    configurations.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:EnergySquared']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="Jtype" term="Exchange interaction type">
    <annotation />
    <definition>Exchange interaction type</definition>
    <description>
    <h:p>Ossia works with two models for the interactions between
    atoms, and thus should have either of the following two
    value:</h:p>
    <h:ol>
      <h:li> This model associates an exchange energy defined so that that
      atoms of the same type are associated with an energy of
      +<h:i>J</h:i> and atoms of the opposite type are associated with
      an energy -<h:i>J</h:i>; </h:li>
      
      <h:li> This model associates an exchange
      energy defined so that if both atoms are of one particular type
      the energy is +<h:i>J</h:i>, and zero otherwise.</h:li>
    </h:ol>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:Jtype']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="SpeciesFractions" term="Fractions of atomic species">
    <annotation />
    <definition>Relative atomic fractions</definition>
    <description>
    <h:p>An array giving the fractional content of each of the type of atom; the number of
    elements is equal to the number of species, and the sum of all elements is equal to 1.
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:SpeciesFractions']</golem:xpath>
    <golem:template call="array" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="OrderParameterSquared" term="Order parameter squared">
    <annotation />
    <definition>Mean value of the square of the order parameter</definition>
    <description>
      <h:p>Mean value of the square of the order parameter, averaged
      over all analysis configurations.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:OrderParameterSquared']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="RNGseed" term="Initial random number seed">
    <annotation />
    <definition>Value of the initial seed for the random number generator</definition>
    <description>
    <h:p>Value of the initial seed for the random number generator. 
    </h:p></description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:RNGseed']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="Susceptibility" term="Susceptibility">
    <annotation />
    <definition>Susceptibility of the order parameter</definition>
    <description>
    <h:p>The suseceptibility defined as the variance of the order parameter divided by the
    temperature, as per the usual definition for the canonical ensemble.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:Susceptibility']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="NumberOfSteps" term="Number of Monte Carlo steps">
    <annotation />
    <definition>Number of configurations generated by the Monte Carlo simulation</definition>
    <description>
    <h:p>This parameter sets the number of Monte Carlo steps, or equivalently the number of
    configurations generated by the Monte Carlo simulation. Sequential configurations that are
    identical are treated as independent.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:NumberOfSteps']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="OrderParameter" term="Order Parameter">
    <annotation />
    <definition>Order Parameter</definition>
    <description>
    <h:p>The value of the parameter that describes the degree of long-range atomic ordering.</h:p>
    </description>
       <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:propertyList/cml:property[@dictRef='ossia:OrderParameter']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="analysis" term="Module containing analysis for a single step">
    <annotation />
    <definition>Module containing the analysis for a single Monte Carlo step</definition>
    <description>
    <h:p>Modules contain groups of information. The analysis module contains a set of analyses
    for a single step through the Monte Carlo simulation.</h:p>
    </description>    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='ossia:analysis']</golem:xpath>
    <golem:implements>grouping</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>

  <entry id="startType" term="Configuration start type">
    <annotation />
    <definition>Configuration start type</definition>
    <description>
      <h:p>There are three possible ways to define the initital
      configuration in ossia:</h:p>
      <h:ol>
	<h:li> <h:b>Cold start</h:b>: The initial configuration has
	complete long-range site order as defined by the keyword
	<h:i>cold</h:i>. The positions of the different types of atoms are
	read in the input file as a list; </h:li>

	<h:li> <h:b>Hot start</h:b>: The
	initial configuration is completely disordered as defined by
	the keyword <h:i>hot</h:i>. The positions of atoms are chosen at
	random; </h:li>

	<h:li> <h:b>Warm start</h:b>: The initial configuration is
	ordered with respect to some atoms and disordered with respect
	to other, as defined by the keyword <h:i>warm</h:i>.</h:li>
      </h:ol>
    </description>
        <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>.//cml:parameterList/cml:parameter[@dictRef='ossia:startType']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>relative</golem:implements>
  </entry>

  <entry id="Energy" term="Energy">
    <annotation />
    <definition />
    <description />    <metadataList>
      <metadata name="dc:author" content="golem-kiln" />
    </metadataList>
    <golem:xpath>/cml:cml/cml:module[@dictRef='emin:finalModule']/cml:propertyList/cml:property[@dictRef='ossia:Energy']</golem:xpath>
    <golem:template call="scalar" role="getvalue" binding="pygolem_serialization" />
    <golem:implements>value</golem:implements>
    <golem:implements>absolute</golem:implements>
  </entry>
</dictionary>

<dictionary 
  title="RMCProfile dictionary"
  xmlns="http://www.xml-cml.org/schema"
  xmlns:h="http://www.w3.org/1999/xhtml/"
  namespace="http://www.esc.cam.ac.uk/rmcprofile">

  <entry id="number_of_species" term="Number of different atomic species">
    <annotation />
    <definition>Number of different atomic species in the RMC configuration.</definition>
    <description>
      <p>Number of different atomic species in the RMC configuration.</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="atoms" term="Atom types">
    <annotation />
    <definition>Labels for the different atoms types</definition>
    <description>
      <p>Labels for the different atom types, with order consistent with the order of atoms in the configuration file.</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="numbers_of_species" term="Numbers of species">
    <annotation />
    <definition>Numbers of atoms of each type</definition>
    <description>
      <p>Numbers of atoms of each type, in order of atoms in the configuration</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="ncoord" term="Number of coordination restraints">
    <annotation />
    <definition>Number of coordination restraints</definition>
    <description>
      <p>Number of coordination restraints</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="navcoord" term="Number of mean coordination restraints">
    <annotation />
    <definition>Number of mean coordination restraints</definition>
    <description>
      <p>Number of mean coordination restraints</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="ngr" term="Number of neutron real-space data sets">
    <annotation />
    <definition>Number of neutron real-space data sets</definition>
    <description>
      <p>Number of neutron pair distrubution function data sets, whether G(r), D(r) or T(r)</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="ngr" term="Number of neutron real-space data sets">
    <annotation />
    <definition>Number of neutron real-space data sets</definition>
    <description>
      <p>Number of neutron pair distrubution function data sets, whether G(r), D(r) or T(r)</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="nsq" term="Number of neutron reciprocal-space data sets">
    <annotation />
    <definition>Number of neutron reciprocal-space data sets</definition>
    <description>
      <p>Number of neutron total scattering intensity data sets, whether S(Q), i(Q) or Qi(Q)</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="nfq" term="Number of X-ray reciprocal-space data sets">
    <annotation />
    <definition>Number of X-ray reciprocal-space data sets</definition>
    <description>
      <p>Number of X-ray total scattering intensity data sets, whether S(Q), i(Q) or Qi(Q)</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="background_coefficients" term="Bragg profile background parameters">
    <annotation />
    <definition>Bragg profile background coefficients</definition>
    <description>
      <p>Coefficients used in Chebychev polynomial fitted to the Bragg profile background</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="bragg_ncell" term="Supercell multiple">
    <annotation />
    <definition>Integers that define how the RMC configuration is a multiple replication of the crystal unit cell</definition>
    <description>
      <p>Integers that define how the RMC configuration is a multiple replication of the crystal unit cell</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="bragg_chifac" term="Bragg weighting">
    <annotation />
    <definition>Parameter that gives the relative weighting of the Bragg profile data to the overall value of chi-squared</definition>
    <description>
      <p>Parameter that gives the relative weighting of the Bragg profile data to the overall value of chi-squared</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="bragg_calcfg" term="Recalculate hkl list">
    <annotation />
    <definition>Flag that determines whether or not to recalculate the hkl list</definition>
    <description>
      <p>Flag that determines whether or not to recalculate the hkl list or to take it from the .amp file</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="braggfit_ptype" term="Bragg profile type">
    <annotation />
    <definition>Bragg profile type</definition>
    <description>
      <p>Type of profile function to describe the shape of Bragg peaks in the Bragg profile data</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="constant" term="Data constant offset">
    <annotation />
    <definition>Value of constant offset</definition>
    <description>
      <p>Array of values of the constant offset to apply to scattering data</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="offset" term="Data offset flag">
    <annotation />
    <definition>Flag to determine whether or not to apply a data offset</definition>
    <description>
      <p>Array of flags that determine whether or not to apply offsets to the neutron scattering data</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="renorm" term="Data renormalisation flag">
    <annotation />
    <definition>Flag to determine whether or not to renormalise data</definition>
    <description>
      <p>Array of flags tha determine whether or not to apply data renormalisation</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
 
  <entry id="vectors" term="Matrix of lattice vectors">
    <annotation />
    <definition>Matrix of lattice vectors</definition>
    <description>
      <p>Matrix of lattice vectors that define the size and shape of the configuration, expressed in cartesian coordinates</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="rcut" term="Closest approach">
    <annotation />
    <definition>Array of neighbour atom closest approach distances</definition>
    <description>
      <p>Array of neighbour atom closest approach distances</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="delta" term="Maximum move distance">
    <annotation />
    <definition>Array of maximum atom move distances</definition>
    <description>
      <p>Array of maximum atom move distances</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="iprint" term="Printing period">
    <annotation />
    <definition>Number of RMC steps between printing steps</definition>
    <description>
      <p>Number of RMC steps between printing steps</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="timelim" term="Time limit">
    <annotation />
    <definition>Time limit for the job</definition>
    <description>
      <p>Time limit for the job</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="timesav" term="Save period">
    <annotation />
    <definition>Period of time between configuration saves</definition>
    <description>
      <p>Period of time between configuration saves</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="mindist" term="Minimum distances">
    <annotation />
    <definition>Minimum distances of approach for neighbouring atoms within the distance window restraint</definition>
    <description>
      <p>Array of minimum distances of approach for neighbouring atoms within the distance window restraint, one per atom pair</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="maxdist" term="Maximum distances">
    <annotation />
    <definition>Maximum distances of approach for neighbouring atoms within the distance window restraint</definition>
    <description>
      <p>Array of maximum distances of approach for neighbouring atoms within the distance window restraint, one per atom pair</p>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Martin Dove"/>
      <metadata name="dc:date" content="8-July-2008"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
 
</dictionary>

<dictionary xmlns="http://www.xml-cml.org/schema" namespace="http://www.uam.es/siesta/namespace" title="Siesta dictionary">

  <entry id="Eions" term="Eions">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Energy of the ions: Inter-local-pseudopotential repulsion</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Ena" term="Ena">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Energy of the Neutral Atoms</definition>
    <description>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Ekin" term="Ekin">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Kinetic energy of the ions</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

    <entry id="Enl" term="Enl">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Energy due to the non-local contribution of the pseudopotentials.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Exc" term="Exc">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Exchange-Correlation Energy</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Etot" term="Etot">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Total energy of the system (Kohn-Sham functional)</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Eharrs" term="Eharris">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Total energy of the system, calculation using the non-self consistent Harris-Foulkes functional</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

    <entry id="Emad" term="Emad">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Madelung energy</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="DEna" term="DEna">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Non local</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="DUscf" term="DUscf">
    <annotation>
      <appinfo/>
    </annotation>
    <definition></definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="DUext" term="DUext">
    <annotation>
      <appinfo/>
    </annotation>
    <definition></definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="E_KS" term="E_KS">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Kohn-Sham total energy</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
    W. Kohn and L. J. Sham. <i>Phys. Rev. A</i>, <b>140</b>, (1965), 1133<br />
    P. Hohenberg and W. Kohn. <i>Phys. Rev. B</i>, <b>136</b>, (1964), 864<br />
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="E_KS_egg" term="E_KS_egg">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Kohn-Sham total energy with correction for 'eggbox' effect</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      The energy given by E<sup>ks</sup> - E<sup>egg</sup>.  
      It is the responsiblity of the user to supply the fourier coefficients for the eggbox effect.  
      The coefficients must be supplied in the fdf file in an fdf block, see the user guide for details. 
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="Ecorrec" term="Ecorrec">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Energy correction?</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="FreeE" term="FreeE">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Free Energy of the system</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

<entry id="dDmax" term="dDmax">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Maximum difference in the density matrix</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      <p>The maximum difference in a given element in the density matrix in two consecutive steps.  
         The cut-off tolerance is governed by the value of MD.maxCGtol in the fdf file.</p>
      <p>Maximum value in the difference between elements of the density matrix during the self-consistency iterations.  
         Self-consistency is achieved when this value is smaller than the tolerance specified.</p>
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

<!-- BASIS SET INFO -->
  <entry id="atm_label" term="Atomic label">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Label for species.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
        SIESTA requires internally a number to tag each species.
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="iz" term="Atomic number">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Atomic number</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="smass" term="Atomic mass">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Mass of species.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="charge" term="Charge">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Charge on the atom.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
        As defined in <tt>%block PAO.Basis</tt>
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="basistype" term="Basis type">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Type of basis set.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
    <p>
    Defined using <tt>PAO.BasisType</tt> or <tt>%block PAO.Basis</tt>.  
    SIESTA uses finite-ranged pseudo-atomic orbitals [1,2].</p> 
    <p>Acceptable values are split, split Gaussian, nodes, nonodes.
    Default value: split</p>
    <p>1. Sankey and Niklewsky. <i>Phys. Rev. B</i>, <b>40</b>, (1989), 3979</p>
    <p>2. D. Sanchez-Portal, E. Artacho and J. Soler. <i>J. Phys. Chem. Mater. </i>, <b>8</b>, (1996), 3859</p>    
      </div>
   </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="l" term="L">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Quantum angular momentum</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  <entry id="cnfigmx" term="Config_max">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Maximum principal quantum number.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
         Array of values, one for each angular momentum, containing, the maximum principal quantum number present for each.
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  <entry id="lambda" term="Lambda">
    <annotation>
      <appinfo/>
    </annotation>
    <definition></definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  <entry id="lmxkb" term="Lambda">
    <annotation>
      <appinfo/>
    </annotation>
    <definition></definition>
    <description>
    </description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
<!-- E Field -->
<entry id="efield" term="Electric field">
    <annotation>
      <appinfo/>
    </annotation>
    <definition></definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="Jon Wakelin"/>
      <metadata name="dc:date" content=""/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  
<!-- Miguel -->
  <entry id="E_Fermi" term="Fermi energy">
    <annotation>
      <appinfo/>
    </annotation>
    <definition> All the electronic states below this energy are occupied, and all the energy levels above it, are empty.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="J.M. Pruneda"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>


  <entry id="nkpoints" term="Number k-points">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Number of k-vectors used to sample the sample the lattice reciprocal space.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="J.M. Pruneda"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>


  <entry id="lattice" term="Lattice">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Vectors defining the cell with periodic boundary conditions.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="J.M. Pruneda"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>


  <entry id="cstress" term="Stress tensor (constrained)">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Constraints imposed over the lattice by the values of the stresses of the system.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
   <metadataList>
      <metadata name="dc:creator" content="J.M. Pruneda"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  
<!-- Toby White -->
  <entry id="dipol" term="Electric dipole">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>A length-three vector describing the electric dipole of the system. Where there charge 	
		distribution of the system is 
      <mathml xmlns="http://www.w3.org/1998/Math/MathML">
        <mi>q</mi><mo>(</mo><mi>r</mi><mo>)</mo>
      </mathml>
      , then
     <mathml xmlns="http://www.w3.org/1998/Math/MathML">
       <mi>mu</mi><mo>=</mo><mo>int</mo><mo>dd</mo><mi>r</mi><mi>q</mi><mo>(</mo><mi>r</mi><mo>)</mo><mi>r</mi>
     </mathml>
    </definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
    <metadataList>
      <metadata name="dc:creator" content="T. White"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>

  <entry id="forces" term="Atomic forces">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>Forces exerted on each atom.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
         An array of size 3 by (number of atoms), which describes the instantaneous forces acting upon each atom.
      </div>
    </description>
    <metadataList>
      <metadata name="dc:creator" content="T. White"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  
  <entry id="stress" term="Stress tensor">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>The stress tensor &#932; of a system is a three by three matrix whose elements 
        	&#932;<sub><i>ij</i></sub> represent the stress on the <i>i</i> plane in the <i>j</i> direction.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
    <metadataList>
      <metadata name="dc:creator" content="T. White"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  
  <entry id="pressSol" term="System pressure">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>The isotropic pressure of the system. Equal to the trace of the stress tensor.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
    <metadataList>
      <metadata name="dc:creator" content="T. White"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
  
  
   <entry id="pressMol" term="Molecular pressure">
    <annotation>
      <appinfo/>
    </annotation>
    <definition>The molecular pressure of the system; equal to the total pressure minus the virial.</definition>
    <description>
      <div class="dictDescription" xmlns="http://www.w3.org/1999/xhtml">
      </div>
    </description>
    <metadataList>
      <metadata name="dc:creator" content="T. White"/>
      <metadata name="dc:date" content="30-MAR-2004"/>
      <metadata name="dc:source" content=""/>
    </metadataList>
  </entry>
</dictionary>
</cml>
EOF
cp "$1" $TMPXSLTDIR/in.xml; python $TMPXSLTDIR/finishXML.py $TMPXSLTDIR/in.xml; $XSLTPROC -o "$(basename $1 .xml).xhtml" $TMPXSLTDIR/display.xsl $TMPXSLTDIR/in.xml; rm -rf $TMPXSLTDIR