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root/group/trunk/OOPSE-1.0/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE-1.0/libmdtools/DUFF.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 658 | Line 658 | void DUFF::initForceField( int ljMixRule ){
658    initFortran( ljMixRule, entry_plug->useReactionField );
659   }
660  
661 + double DUFF::getAtomTypeMass (char* atomType) {
662  
663 +  currentAtomType = headAtomType->find( atomType );
664 +  if( currentAtomType == NULL ){
665 +    sprintf( painCave.errMsg,
666 +            "AtomType error, %s not found in force file.\n",
667 +             atomType );
668 +    painCave.isFatal = 1;
669 +    simError();
670 +  }
671 +
672 +  return currentAtomType->mass;
673 + }
674 +
675   void DUFF::readParams( void ){
676  
677    int identNum;
# Line 1171 | Line 1184 | void DUFF::initializeAtoms( int nAtoms, Atom** the_ato
1184          
1185          sprintf( painCave.errMsg,
1186                  "DUFF error: Atom \"%s\" is a dipole, yet no standard"
1187 <                 " orientation was specifed in the BASS file.\n",
1187 >                 " orientation was specifed in the meta-data file.\n",
1188                   currentAtomType->name );
1189          painCave.isFatal = 1;
1190          simError();
# Line 1181 | Line 1194 | void DUFF::initializeAtoms( int nAtoms, Atom** the_ato
1194        if( the_atoms[i]->isDirectional() ){
1195          sprintf( painCave.errMsg,
1196                   "DUFF error: Atom \"%s\" was given a standard "
1197 <                 "orientation in the BASS file, yet it is not a dipole.\n",
1197 >                 "orientation in the meta-data file, yet it is not a dipole.\n",
1198                   currentAtomType->name);
1199          painCave.isFatal = 1;
1200          simError();

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