Enabled to output poscar if cmd option -f poscar is provided.

README

@@ -15,7 +15,7 @@ When one wants to create the atomic position based on their own lattice
 (option 7 in the main menu), one can choose to input the unit cell related
 info step by step or by providing an input file.
 In the latter case, the format of the input file is the same as the POSCAR
-of VASP 5 (Direct, ie, fractional coordinates).Here is an example of FCC Cu,
+of VASP 5 (Direct, ie, fractional coordinates). Here is an example of FCC Cu,
 with the conventional orientation:
 #-------------------------------------------------------------------------------
 Comment

driver.cpp

@@ -369,7 +369,7 @@ int Driver::lookup(int ip)
 /* -----------------------------------------------------------------------------
  * method to write out atomic configuraton and mapping info
  * -------------------------------------------------------------------------- */
-void Driver::write()
+void Driver::write(int format)
 {
   if (natom < 1) return;
   FILE *fp;
@@ -387,7 +387,7 @@ void Driver::write()
     posfile = new char[12];
     strcpy(posfile, "atomcfg.xyz");
   }
-  if (flag_lmp_data){
+  if (flag_lmp_data && format == 1){
     printf("Please input the filename of the lammps atomic file [data.pos]: ");
     if (count_words(fgets(str,MAXLINE,stdin)) > 0){
       int n = strlen(str) + 1;
@@ -398,6 +398,17 @@ void Driver::write()
       strcpy(lmpfile, "data.pos");
     }
   }
+  if (format == 2){
+    printf("Please input the filename of the lammps atomic file [POSCAR]: ");
+    if (count_words(fgets(str,MAXLINE,stdin)) > 0){
+      int n = strlen(str) + 1;
+      lmpfile = new char[n];
+      strcpy(lmpfile, strtok(str," \t\n\r\f"));
+    } else {
+      lmpfile = new char[7];
+      strcpy(lmpfile, "POSCAR");
+    }
+  }
 
   if (xmap){
     printf("Please input the filename of the output map file [map.in]: ");
@@ -412,7 +423,7 @@ void Driver::write()
   }
 
   printf("\nThe atomic configuration will be written to: %s", posfile);
-  if (flag_lmp_data) printf(" and %s\n", lmpfile); else printf("\n");
+  if (flag_lmp_data || format == 2) printf(" and %s\n", lmpfile); else printf("\n");
   if (xmap) printf("The FFT map information  will be written to file: %s\n", mapfile);
   if (natom < 3){
     printf("\nThe basis vectors of your system is:\n");
@@ -448,34 +459,64 @@ void Driver::write()
   delete []posfile;
 
   // write the lammps atomic style file
-   if (flag_lmp_data){
-      fp = fopen(lmpfile,"w");
-      fprintf(fp, "# %s cell with dimension %d x %d x %d and a = %g\n", name, nx, ny, nz, alat);
-      fprintf(fp, "%10d  atoms\n", natom);
-      fprintf(fp, "%10d  atom types\n\n", ntype);
-      fprintf(fp, " 0. %20.14f  xlo xhi\n", latvec[0][0]);
-      fprintf(fp, " 0. %20.14f  ylo yhi\n", latvec[1][1]);
-      fprintf(fp, " 0. %20.14f  zlo zhi\n", latvec[2][2]);
-      if ( latvec[1][0]*latvec[1][0] + latvec[2][0]*latvec[2][0] + latvec[2][1]*latvec[2][1] > 1.e-8 )
-         fprintf(fp, "%20.14f %20.14f %20.14f xy xz yz\n", latvec[1][0], latvec[2][0], latvec[2][1]);
-
-      // write atomic mass info (g/mol) if element mapping is done
-      if (type2num.size() == ntype){
-         fprintf(fp, "\nMasses\n\n");
+  if (flag_lmp_data && format == 1){
+     fp = fopen(lmpfile,"w");
+     fprintf(fp, "# %s cell with dimension %d x %d x %d and a = %g\n", name, nx, ny, nz, alat);
+     fprintf(fp, "%10d  atoms\n", natom);
+     fprintf(fp, "%10d  atom types\n\n", ntype);
+     fprintf(fp, " 0. %20.14f  xlo xhi\n", latvec[0][0]);
+     fprintf(fp, " 0. %20.14f  ylo yhi\n", latvec[1][1]);
+     fprintf(fp, " 0. %20.14f  zlo zhi\n", latvec[2][2]);
+     if ( latvec[1][0]*latvec[1][0] + latvec[2][0]*latvec[2][0] + latvec[2][1]*latvec[2][1] > 1.e-8 )
+        fprintf(fp, "%20.14f %20.14f %20.14f xy xz yz\n", latvec[1][0], latvec[2][0], latvec[2][1]);
 
-         for (std::map<int,int>::iterator it = type2num.begin(); it != type2num.end(); ++it){
-            int ip = (*it).first; int num = (*it).second;
-            fprintf(fp,"%d %g\n", ip, element->Num2Mass(num));
-         }
-      }
+     // write atomic mass info (g/mol) if element mapping is done
+     if (type2num.size() == ntype){
+        fprintf(fp, "\nMasses\n\n");
+
+        for (std::map<int,int>::iterator it = type2num.begin(); it != type2num.end(); ++it){
+           int ip = (*it).first; int num = (*it).second;
+           fprintf(fp,"%d %g\n", ip, element->Num2Mass(num));
+        }
+     }
 
-      fprintf(fp, "\nAtoms\n\n");
+     fprintf(fp, "\nAtoms\n\n");
 
-      for (int i = 0; i < natom; ++i)
-         fprintf(fp,"%d %d %20.14f %20.14f %20.14f\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]);
-      fclose(fp);
-      delete []lmpfile;
-   }
+     for (int i = 0; i < natom; ++i)
+        fprintf(fp,"%d %d %20.14f %20.14f %20.14f\n", i+1, attyp[i], atpos[i][0], atpos[i][1], atpos[i][2]);
+     fclose(fp);
+     delete []lmpfile;
+  }
+  // write the poscar file
+  if (format == 2){
+     fp = fopen(lmpfile,"w");
+     fprintf(fp, "# %s cell with dimension %d x %d x %d and a = %g\n", name, nx, ny, nz, alat);
+     fprintf(fp, "%10d\n", natom);
+     fprintf(fp, "%20.14f %20.14f %20.14f\n", latvec[0][0], latvec[0][1], latvec[0][2]);
+     fprintf(fp, "%20.14f %20.14f %20.14f\n", latvec[1][0], latvec[1][1], latvec[1][2]);
+     fprintf(fp, "%20.14f %20.14f %20.14f\n", latvec[2][0], latvec[2][1], latvec[2][2]);
+
+     // write atomic mass info (g/mol) if element mapping is done
+     if (type2num.size() == ntype){
+        char ename[3];
+        for (int ip = 0; ip < ntype; ++ip){
+           int id = typeID[ip];
+           element->Num2Name(type2num[id], ename);
+           fprintf(fp, " %s", ename);
+        }
+        fprintf(fp, "\n");
+     }
+     for (int ip = 0; ip < ntype; ++ip) fprintf(fp, " %d", numtype[ip]);
+     fprintf(fp, "\nCartesian\n");
+
+     for (int ip = 0; ip < ntype; ++ip){
+        for (int i = 0; i < natom; ++i){
+           if (attyp[i] == typeID[ip]) fprintf(fp,"%20.14f %20.14f %20.14f\n", atpos[i][0], atpos[i][1], atpos[i][2]);
+        }
+     }
+     fclose(fp);
+     delete []lmpfile;
+  }
 
    // write the map file, useful to fix_phonon only.
    if (xmap){

driver.h

@@ -15,7 +15,7 @@ class Driver{
   void generate();  // method to generate the atomic configuration
   void modify();    // to modify the resultant model
 
-  void write();     // method to write the atomic configuration (xyz) and mapping info
+  void write(int);  // method to write the atomic configuration (xyz) and mapping info
 
   void FormLayers();
   void Interstitial();

main.cpp

@@ -1,11 +1,26 @@
 #include "driver.h"
+#include "string.h"
 
 int main (int narg, char **arg)
 {
+  // analyse command line options
+  int iarg = 1;
+  int fmt = 1; // lammps-atomic-data
+
+  while (narg > iarg){
+    if (strcmp(arg[iarg],"-f") == 0){
+       ++iarg;
+       if (iarg >= narg) exit(0);
+       if (strcmp(arg[iarg],"poscar") == 0) fmt = 2;
+    }
+
+    ++iarg;
+  }
+
   Driver *driver = new Driver;
 
   driver->modify();
-  driver->write();
+  driver->write(fmt);
 
   delete driver;
 

version.h

@@ -1 +1 @@
-#define VERSION 87
+#define VERSION 93