Changes in src/config.cpp [389cc8:36166d]

File:

• src/config.cpp (modified) (3 diffs)

src/config.cpp

@@ -1031 +1031 @@
 {
   bool result = true;
+  // bring MaxTypes up to date
+  mol->CountElements();
   const Matrix &domain = World::getInstance().getDomain().getM();
   ofstream * const output = new ofstream(filename, ios::out);
@@ -1136 +1138 @@
     *output << "IsAngstroem\t" << config::IsAngstroem << "\t# 0 - Bohr, 1 - Angstroem" << endl;
     *output << "RelativeCoord\t" << config::RelativeCoord << "\t# whether ion coordinates are relative (1) or absolute (0)" << endl;
-    *output << "MaxTypes\t" << mol->getElementCount() <<  "\t# maximum number of different ion types" << endl;
+    *output << "MaxTypes\t" << mol->ElementCount <<  "\t# maximum number of different ion types" << endl;
     *output << endl;
     result = result && mol->Checkout(output);
@@ -1531 +1533 @@
     mol->SetNameFromFilename(ConfigFileName);
     molecules->SimpleMultiMerge(mol, src, N);
+    mol->doCountAtoms();
+    mol->CountElements();
     //mol->CalculateOrbitals(*this);
     delete[](src);