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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 421 by mmeineke, Thu Mar 27 17:55:20 2003 UTC vs.
Revision 428 by mmeineke, Thu Mar 27 21:07:14 2003 UTC

# Line 114 | Line 114 | namespace TPE {  // restrict the access of the folowin
114  
115        if( next != NULL ) next->add(info);
116        else{
117 <        next = new LinkedType();
117 >        next = new LinkedAtomType();
118          strcpy(next->name, info.name);
119          next->isDipole = info.isDipole;
120          next->isSSD    = info.isSSD;
# Line 197 | Line 197 | namespace TPE {  // restrict the access of the folowin
197          
198        if( next != NULL ) next->add(info);
199        else{
200 <        next = new LinkedType();
200 >        next = new LinkedBondType();
201          strcpy(next->nameA, info.nameA);
202          strcpy(next->nameB, info.nameB);
203          strcpy(next->type,  info.type);
# Line 266 | Line 266 | namespace TPE {  // restrict the access of the folowin
266  
267        if( next != NULL ) next->add(info);
268        else{
269 <        next = new LinkedType();
269 >        next = new LinkedBendType();
270          strcpy(next->nameA, info.nameA);
271          strcpy(next->nameB, info.nameB);
272          strcpy(next->nameC, info.nameC);
# Line 350 | Line 350 | namespace TPE {  // restrict the access of the folowin
350  
351        if( next != NULL ) next->add(info);
352        else{
353 <        next = new LinkedType();
353 >        next = new LinkedTorsionType();
354          strcpy(next->nameA, info.nameA);
355          strcpy(next->nameB, info.nameB);
356          strcpy(next->nameC, info.nameC);
# Line 1071 | Line 1071 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1071    
1072    DirectionalAtom* dAtom;
1073  
1074 <  for( i=0; i<nAtoms; i++ ){
1074 >  for(int i=0; i<nAtoms; i++ ){
1075  
1076      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
1077      if( currentAtomType == NULL ){

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