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root/group/trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp
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Comparing trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC

# Line 505 | Line 505 | void TraPPE_ExFF::initializeAtoms( void ){
505    currentAtomType = headAtomType;
506    while( currentAtomType != NULL ){
507      
508 –    if(currentAtomType->isDipole) entry_plug->useReactionField = 1;
508      if(currentAtomType->isDipole) entry_plug->useDipole = 1;
509      if(currentAtomType->isSSD)    entry_plug->useSticky = 1;
510  
# Line 552 | Line 551 | void TraPPE_ExFF::initializeAtoms( void ){
551    DirectionalAtom* dAtom;
552  
553    for( i=0; i<nAtoms; i++ ){
554 +
555      
556      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
557      if( currentAtomType == NULL ){
# Line 1560 | Line 1560 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1560  
1561      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1562        sprintf( painCave.errMsg,
1563 <               "Error parseing BondTypes: line %d\n", lineNum );
1563 >               "Error parseing BendTypes: line %d\n", lineNum );
1564        painCave.isFatal = 1;
1565        simError();
1566      }
# Line 1569 | Line 1569 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1569  
1570      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1571        sprintf( painCave.errMsg,
1572 <               "Error parseing BondTypes: line %d\n", lineNum );
1572 >               "Error parseing BendTypes: line %d\n", lineNum );
1573        painCave.isFatal = 1;
1574        simError();
1575      }
# Line 1578 | Line 1578 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1578  
1579      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1580        sprintf( painCave.errMsg,
1581 <               "Error parseing BondTypes: line %d\n", lineNum );
1581 >               "Error parseing BendTypes: line %d\n", lineNum );
1582        painCave.isFatal = 1;
1583        simError();
1584      }

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