Refs #32 and #36. Fixed MTEX header issue and progress in reduction.

neutrons · Dec 5, 2018 · da41b4f · da41b4f
1 parent 82d1174
commit da41b4f
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Showing 4 changed files with 122 additions and 50 deletions.
diff --git a/pyrs/core/polefigurecalculator.py b/pyrs/core/polefigurecalculator.py
@@ -254,7 +254,6 @@ def calculate_pole_figure(self, det_id_list):
                 pole_figure_array[index, 0] = alpha
                 pole_figure_array[index, 1] = beta
                 pole_figure_array[index, 2] = intensity_i
-                print ('[DB...BAT] index: {0} scan {1} alpha = {2}, beta = {3}'.format(index, scan_index, alpha, beta))
                 # END-FOR
             # END-FOR
 
@@ -281,7 +280,6 @@ def export_pole_figure(self, detector_id_list,  file_name, file_type, file_heade
             detector_id_list = self.get_detector_ids()
         else:
             checkdatatypes.check_list('Detector IDs', detector_id_list)
-        print ('[DB...DEL] detector ID list: {}'.format(detector_id_list))
 
         # check inputs
         checkdatatypes.check_file_name(file_name, check_exist=False, check_writable=True)
@@ -327,7 +325,6 @@ def get_peak_fit_parameter_vec(self, param_name, det_id):
                                    ''.format(param_name, self._peak_fit_info_dict[det_id].keys(),
                                              self._peak_fit_info_dict[det_id][log_index].keys()))
         # END-FOR
-        # print ('[DB...BAT] Param {} Detector {}: {}'.format(param_name, det_id, param_vec))
 
         return param_vec
 
@@ -377,8 +374,8 @@ def get_pole_figure_vectors(self, det_id, max_cost, min_cost=1.):
                 taken_index_list.append(idx)
         # END-IF
 
-        print ('[DB...BAT] detector: {} has total {} peaks; {} are selected due to cost < {}.'
-               ''.format(det_id, len(cost_vec), len(taken_index_list), max_cost))
+        # print ('[DB...BAT] detector: {} has total {} peaks; {} are selected due to cost < {}.'
+        #        ''.format(det_id, len(cost_vec), len(taken_index_list), max_cost))
 
         selected_log_index_vec = numpy.take(log_index_vec, taken_index_list, axis=0)
         selected_pole_figure_vec = numpy.take(pole_figure_vec, taken_index_list, axis=0)
@@ -482,21 +479,6 @@ def reset_calculator(self):
 # END-OF-CLASS (PoleFigureCalculator)
 
 
-def test_rotate():
-    pf_cal = PoleFigureCalculator()
-    pf_cal._use_matmul = True
-
-
-    # row 636: same from pyrs-gui-test
-    two_theta   = 82.3940
-    omega       = -48.805
-    chi         = 8.992663
-    phi         = 60.00
-
-    a, b = pf_cal.rotate_project_q(two_theta, omega, chi, phi)
-    print (a, b)
-
-
 def export_arrays_to_ascii(pole_figure_array_dict, detector_id_list, file_name):
     """
     export a dictionary of arrays to an ASCII file
@@ -509,7 +491,7 @@ def export_arrays_to_ascii(pole_figure_array_dict, detector_id_list, file_name):
     checkdatatypes.check_dict('Pole figure array dictionary', pole_figure_array_dict)
     checkdatatypes.check_list('Detector ID list', detector_id_list)
 
-    print ('[DB...Export Pole Figure Arrays To ASCII:\nKeys: {0}\nValues[0]: {1}'
+    print ('[INFO] Export Pole Figure Arrays To ASCII:\nKeys: {0}\nValues[0]: {1}'
            ''.format(pole_figure_array_dict.keys(), pole_figure_array_dict.values()[0]))
 
     # combine
@@ -536,8 +518,10 @@ def export_arrays_to_ascii(pole_figure_array_dict, detector_id_list, file_name):
 def export_to_mtex(pole_figure_array_dict, detector_id_list, file_name, header):
     """
     export to mtex format, which includes
-    line 1: header
-    line 2 and on: alpha\tbeta\tintensity
+    line 1: NRSF2
+    line 2: alpha beta intensity
+    line 3: (optional header)
+    line 4 and on: alpha\tbeta\tintensity
     :param file_name:
     :param detector_id_list: selected the detector IDs for pole figure
     :param pole_figure_array_dict:
@@ -548,18 +532,11 @@ def export_to_mtex(pole_figure_array_dict, detector_id_list, file_name, header):
     checkdatatypes.check_dict('Pole figure array dictionary', pole_figure_array_dict)
     checkdatatypes.check_list('Detector ID list', detector_id_list)
 
-    # initialize output string
-    mtex = ''
-
-    # MTEX HEAD
-    """
-    MTEX file format
-L 1 |NRSF2
-L 2 |alpha beta intensity
-    """
-    # TODO - 20181204 - Implement head #36 - ASAP(3)
+    # initialize output string: MTEX HEAD
+    mtex = 'NRSF2\n'
+    mtex += 'alpha beta intensity\n'
 
-    # header
+    # user optional header
     mtex += '{0}\n'.format(header)
 
     # writing data
@@ -572,9 +549,6 @@ def export_to_mtex(pole_figure_array_dict, detector_id_list, file_name, header):
                                       'Find out how detector IDs are involved.')
 
         sample_log_index, pole_figure_array = pole_figure_array_dict[pf_key]
-
-        print ('[DB...BAT] PF-key: {}... Array Shape: {}'.format(pf_key, pole_figure_array.shape))
-
         for i_pt in range(pole_figure_array.shape[0]):
             mtex += '{0:5.5f}\t{1:5.5f}\t{2:5.5f}\n' \
                     ''.format(pole_figure_array[i_pt, 0], pole_figure_array[i_pt, 1], pole_figure_array[i_pt, 2])
@@ -605,3 +579,17 @@ def does_numpy_support_matmul():
         return True
 
     return False
+
+
+def test_rotate():
+    pf_cal = PoleFigureCalculator()
+    pf_cal._use_matmul = True
+
+    # row 636: same from pyrs-gui-test
+    two_theta = 82.3940
+    omega = -48.805
+    chi = 8.992663
+    phi = 60.00
+
+    a, b = pf_cal.rotate_project_q(two_theta, omega, chi, phi)
+    print (a, b)
diff --git a/pyrs/core/reductionengine.py b/pyrs/core/reductionengine.py
@@ -2,12 +2,39 @@
 import os
 from pyrs.utilities import checkdatatypes
 from pyrs.utilities import hb2b_utilities
+
 from mantid.simpleapi import FilterEvents, LoadEventNexus, LoadInstrument, GenerateEventsFilter
+from mantid.simpeapi import ConvertSpectrumAxis, ResampleX, Transpose
 from mantid.api import AnalysisDataService as ADS
 from pyrs.utilities import file_utilities
 from pyrs.core import scandataio
 
 
+def get_log_value(workspace, log_name):
+    """
+    get log value
+    :param workspace:
+    :param log_name:
+    :return:
+    """
+    # TODO - 20181204 - Implement!
+
+    return blabla
+
+
+def set_log_value(workspace, log_name, log_value):
+    """
+    set a value to a workspace's sample logs
+    :param workspace:
+    :param log_name:
+    :param log_value:
+    :return:
+    """
+    # TODO - 20181204 - Implement!
+
+    return
+
+
 def retrieve_workspace(ws_name, must_be_event=True):
     """
     retrieve workspace
@@ -34,6 +61,13 @@ def __init__(self):
         """
         self._curr_reduced_data = None   # dict[ws name]  = vec_2theta, vec_y, vec_e
 
+        # calibration manager
+        self._calibration_manager = hb2b_utilities.CalibrationManager()
+
+        # number of bins
+        self._num_bins = 1000
+        self._2theta_resolution = 0.1
+
         return
 
     def _convert_to_2theta(self, event_ws_name, raw_nexus_file_name):
@@ -47,7 +81,7 @@ def _convert_to_2theta(self, event_ws_name, raw_nexus_file_name):
         if raw_nexus_file_name is not None:
             run_date = file_utilities.check_creation_date(raw_nexus_file_name)
             try:
-                cal_ref_id = self.calibration_manager.check_load_calibration(exp_date=run_date)
+                cal_ref_id = self._calibration_manager.check_load_calibration(exp_date=run_date)
             except RuntimeError as run_err:
                 err_msg = 'Unable to locate calibration file for run {} due to {}\n'.format(run_date, run_err)
                 cal_ref_id = None
@@ -60,8 +94,16 @@ def _convert_to_2theta(self, event_ws_name, raw_nexus_file_name):
 
         LoadInstrument(Workspace=event_ws_name, InstrumentName='HB2B', RewriteSpectraMap=True)
 
+        ConvertSpectrumAxis(InputWorkspace=event_ws_name, Target='Theta', OutputWorkspace=event_ws_name,
+                            EnableLogging=False)
+        Transpose(InputWorkspace=event_ws_name, OutputWorkspace=event_ws_name, EnableLogging=False)
+
+        ResampleX(InputWorkspace=event_ws_name, OutputWorkspace=event_ws_name, XMin=twotheta_min, XMax=twotheta_min,
+                  NumberBins=num_bins, EnableLogging=False)
+
         # TODO - 20181204 - Refer to "WANDPowderReduction" - ASAP(0)
 
+
         return vec_2theta, vec_y, vec_e
 
     @staticmethod
@@ -102,6 +144,28 @@ def _load_event_nexus(nexus_file_name, ws_name=False):
 
         return ws_name
 
+    @staticmethod
+    def _set_geometry_calibration(ws_name, calibration_dict):
+        """
+        set the calibrated geometry parameter to workspace such that
+        :param ws_name:
+        :param calibration_dict:
+        :return:
+        """
+        workspace = retrieve_workspace(ws_name)
+
+        # set 2theta 0
+        two_theta = get_log_value(workspace, 'twotheta')
+        two_theta += calibration_dict['2theta_0']
+        set_log_value(workspace, 'twotheta', two_theta)
+
+        # shift parameters
+        set_log_value(workspace, 'shiftx', calibration_dict['shiftx'])
+        set_log_value(workspace, 'shifty', calibration_dict['shifty'])
+
+        # spin...
+        # TODO - 20181204 - Refer to IDF for the rest of parameters
+
     @staticmethod
     def _slice_mapping_scan(ws_name):
         """
@@ -299,3 +363,15 @@ def save_reduced_data(self, reduced_data_dict, file_name):
         scandataio.save_hb2b_reduced_data(scan_index_dict, file_name)
 
         return
+
+    def set_2theta_resolution(self, delta_two_theta):
+        """
+        set 2theta resolution
+        :param delta_two_theta: 2theta resolution
+        :return:
+        """
+        checkdatatypes.check_float_variable('2-theta resolution', delta_two_theta, (1.E-10, 10.))
+
+        self._2theta_resolution = delta_two_theta
+
+        return
diff --git a/pyrs/interface/gui_helper.py b/pyrs/interface/gui_helper.py
@@ -82,6 +82,23 @@ def browse_file(parent, caption, default_dir, file_filter, file_list=False, save
     return str(file_name)
 
 
+def get_save_file_name(parent, dir_name, caption, file_filter):
+    # TODO - 20181204 - Replace getSaveFileName by a self-extended method to be fine with both Qt4 and Qt5 ASAP(1)
+    file_info = QFileDialog.getSaveFileName(parent, directory=dir_name,
+                                            caption=caption,
+                                            filter=file_filter)
+
+    if isinstance(file_info, tuple):
+        file_name = str(file_info[0])
+        file_filter = file_info[1]
+        print ('[DB...Save Pole Figure] File name: {0}, Filter = {1}'.format(file_name, file_filter))
+    else:
+        file_name = str(file_info)
+        file_filter = None
+
+    return file_name, file_filter
+
+
 def parse_float(float_str):
     """
     parse flaots from a string or a LineEdit

diff --git a/pyrs/interface/textureanalysiswindow.py b/pyrs/interface/textureanalysiswindow.py
@@ -500,18 +500,9 @@ def do_save_pole_figure(self):
         else:
             file_filter = 'MTEX (*.jul);;ASCII (*.dat);;All Files (*.*)'
 
-        # TODO - 20181204 - Replace getSaveFileName by a self-extended method to be fine with both Qt4 and Qt5 ASAP(1)
-        file_info = QFileDialog.getSaveFileName(self, directory=self._core.working_dir,
-                                                caption='Save Pole Figure To ASCII File',
-                                                filter=file_filter)
-
-        if isinstance(file_info, tuple):
-            file_name = str(file_info[0])
-            file_filter = file_info[1]
-            print ('[DB...Save Pole Figure] File name: {0}, Filter = {1}'.format(file_name, file_filter))
-        else:
-            file_name = str(file_info)
-            file_filter = None
+        file_name = gui_helper.browse_file(self, caption='Save Pole Figure To ASCII File',
+                                           default_dir=self._core.working_dir, file_filter=file_filter,
+                                           file_list=False, save_file=True)
 
         # return/quit if action is cancelled
         if len(file_name) == 0: