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root/group/trunk/OOPSE-1.0/libmdtools/WATER.cpp
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Comparing trunk/OOPSE-1.0/libmdtools/WATER.cpp (file contents):
Revision 1334 by gezelter, Fri Jul 16 18:58:03 2004 UTC vs.
Revision 1426 by gezelter, Wed Jul 28 16:26:33 2004 UTC

# Line 1076 | Line 1076 | int WATER_NS::parseDirectional( char *lineBuffer, int
1076    }
1077    else return 0;
1078   }
1079 + double WATER::getAtomTypeMass (char* atomType) {
1080 +
1081 +  currentAtomType = headAtomType->find( atomType );
1082 +  if( currentAtomType == NULL ){
1083 +    sprintf( painCave.errMsg,
1084 +            "AtomType error, %s not found in force file.\n",
1085 +             atomType );
1086 +    painCave.isFatal = 1;
1087 +    simError();
1088 +  }
1089 +
1090 +  return currentAtomType->mass;
1091 + }

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