Changeset 9f03b2 for molecuilder/src/config.cpp

Timestamp:

Mar 3, 2010, 9:31:24 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

9565ec

Parents:

e49719

Message:

FIX: allowing empty config files, and filling can deal with no molecules being present.

FillBoxWithMolecule():

• Additional checks whether AtomCount>0
• FIX: CopyAtoms was not initialised to NULL, hence wrong atoms might get "bonded".
• if TesselStruct or LCList are NULL, these refer to empty molecules not to an error
• breaking when atom would be placed was wrong, just continue to next atom of filler molecule.

config::LoadMolecule()

• we do not performCriticalExit() when MaxTypes==0, indicating present config file with no atoms.

File:

• molecuilder/src/config.cpp (modified) (1 diff)

molecuilder/src/config.cpp

@@ -689 +689 @@
   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