Changes in src/config.cpp [49e1ae:b34306]

File:

• src/config.cpp (modified) (7 diffs)

src/config.cpp

@@ -19 +19 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "World.hpp"
 
 /******************************** Functions for class ConfigFileBuffer **********************/
@@ -499 +500 @@
 //        case 'j': // BoxLength
 //          Log() << Verbose(0) << "enter lower triadiagonalo form of basis matrix" << endl << endl;
+//          double * const cell_size = World::get()->cell_size;
 //          for (int i=0;i<6;i++) {
 //            Log() << Verbose(0) << "Cell size" << i << ": ";
-//            cin >> mol->cell_size[i];
+//            cin >> cell_size[i];
 //          }
 //          break;
@@ -689 +691 @@
   ParseForParameter(verbose,FileBuffer,"MaxTypes", 0, 1, 1, int_type, &(MaxTypes), 1, critical);
   if (MaxTypes == 0) {
-    eLog() << Verbose(0) << "There are no atoms according to MaxTypes in this config file." << endl;
-    performCriticalExit();
+    eLog() << Verbose(1) << "There are no atoms according to MaxTypes in this config file." << endl;
+    //performCriticalExit();
   } else {
     // prescan number of ions per type
@@ -965 +967 @@
   // Unit cell and magnetic field
   ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  mol->cell_size[0] = BoxLength[0];
-  mol->cell_size[1] = BoxLength[3];
-  mol->cell_size[2] = BoxLength[4];
-  mol->cell_size[3] = BoxLength[6];
-  mol->cell_size[4] = BoxLength[7];
-  mol->cell_size[5] = BoxLength[8];
+  double * const cell_size = World::get()->cell_size;
+  cell_size[0] = BoxLength[0];
+  cell_size[1] = BoxLength[3];
+  cell_size[2] = BoxLength[4];
+  cell_size[3] = BoxLength[6];
+  cell_size[4] = BoxLength[7];
+  cell_size[5] = BoxLength[8];
   //if (1) fprintf(stderr,"\n");
 
@@ -1169 +1172 @@
 
   ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  mol->cell_size[0] = BoxLength[0];
-  mol->cell_size[1] = BoxLength[3];
-  mol->cell_size[2] = BoxLength[4];
-  mol->cell_size[3] = BoxLength[6];
-  mol->cell_size[4] = BoxLength[7];
-  mol->cell_size[5] = BoxLength[8];
+  double * const cell_size = World::get()->cell_size;
+  cell_size[0] = BoxLength[0];
+  cell_size[1] = BoxLength[3];
+  cell_size[2] = BoxLength[4];
+  cell_size[3] = BoxLength[6];
+  cell_size[4] = BoxLength[7];
+  cell_size[5] = BoxLength[8];
   if (1) fprintf(stderr,"\n");
   config::DoPerturbation = 0;
@@ -1312 +1316 @@
   // bring MaxTypes up to date
   mol->CountElements();
+  const double * const cell_size = World::get()->cell_size;
   ofstream * const output = new ofstream(filename, ios::out);
   if (output != NULL) {
@@ -1382 +1387 @@
     *output << endl;
     *output << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
-    *output << mol->cell_size[0] << "\t" << endl;
-    *output << mol->cell_size[1] << "\t" << mol->cell_size[2] << "\t" << endl;
-    *output << mol->cell_size[3] << "\t" << mol->cell_size[4] << "\t" << mol->cell_size[5] << "\t" << endl;
+    *output << cell_size[0] << "\t" << endl;
+    *output << cell_size[1] << "\t" << cell_size[2] << "\t" << endl;
+    *output << cell_size[3] << "\t" << cell_size[4] << "\t" << cell_size[5] << "\t" << endl;
     // FIXME
     *output << endl;