ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/TraPPE_ExFF.cpp (file contents):
Revision 421 by mmeineke, Thu Mar 27 17:55:20 2003 UTC vs.
Revision 438 by chuckv, Mon Mar 31 21:50:59 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 842 | Line 842 | void TraPPE_ExFF::readParams( void ){
842               "TraPPE_Ex bond structures read successfully." );
843      MPIcheckPoint();
844      
845 <    currentBondType = headBondType;
845 >    currentBondType = headBondType->next;
846      while( currentBondType != NULL ){
847        currentBondType->duplicate( bondInfo );
848        sendFrcStruct( &bondInfo, mpiBondStructType );
# Line 857 | Line 857 | void TraPPE_ExFF::readParams( void ){
857      
858      // listen for node 0 to send out the force params
859      
860 <    MPIcheckPoint();
860 >    MPIcheckPoint();
861  
862      headBondType = new LinkedBondType;
863      recieveFrcStruct( &bondInfo, mpiBondStructType );
# Line 920 | Line 920 | void TraPPE_ExFF::readParams( void ){
920               "TraPPE_Ex bend structures read successfully." );
921      MPIcheckPoint();
922  
923 <    currentBendType = headBendType;
923 >    currentBendType = headBendType->next;
924      while( currentBendType != NULL ){
925        currentBendType->duplicate( bendInfo );
926        sendFrcStruct( &bendInfo, mpiBendStructType );
# Line 1000 | Line 1000 | void TraPPE_ExFF::readParams( void ){
1000               "TraPPE_Ex torsion structures read successfully." );
1001      MPIcheckPoint();
1002      
1003 <    currentTorsionType = headTorsionType;
1003 >    currentTorsionType = headTorsionType->next;
1004      while( currentTorsionType != NULL ){
1005        currentTorsionType->duplicate( torsionInfo );
1006        sendFrcStruct( &torsionInfo, mpiTorsionStructType );
# Line 1027 | Line 1027 | void TraPPE_ExFF::readParams( void ){
1027    }
1028   #endif // is_mpi
1029  
1030 +  entry_plug->useLJ = 1;
1031   }
1032  
1033  
# Line 1071 | Line 1072 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1072    
1073    DirectionalAtom* dAtom;
1074  
1075 <  for( i=0; i<nAtoms; i++ ){
1075 >  for(int i=0; i<nAtoms; i++ ){
1076  
1077      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
1078      if( currentAtomType == NULL ){
# Line 1138 | Line 1139 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1139        }
1140      }
1141    }
1141 –
1142 –
1143 – #ifdef IS_MPI
1144 –  sprintf( checkPointMsg, "TraPPE_Ex atoms initialized succesfully" );
1145 –  MPIcheckPoint();
1146 – #endif // is_mpi
1147 –
1142   }
1143  
1144   void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray,
# Line 1183 | Line 1177 | void TraPPE_ExFF::initializeBonds( int nBonds, Bond**
1177        entry_plug->n_constraints++;
1178      }
1179    }
1186 –  
1187 – #ifdef IS_MPI
1188 –  sprintf( checkPointMsg, "TraPPE_Ex bonds initialized succesfully" );
1189 –  MPIcheckPoint();
1190 – #endif // is_mpi
1191 –
1180   }
1181  
1182   void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray,
# Line 1270 | Line 1258 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1258        }
1259      }
1260    }
1273 –
1274 – #ifdef IS_MPI
1275 –  sprintf( checkPointMsg, "TraPPE_Ex bends initialized succesfully" );
1276 –  MPIcheckPoint();
1277 – #endif // is_mpi
1278 –
1261   }
1262  
1263   void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 1323 | Line 1305 | void TraPPE_ExFF::initializeTorsions( int nTorsions, T
1305        torsionArray[i] = cTors;
1306      }
1307    }
1326 –
1327 – #ifdef IS_MPI
1328 –  sprintf( checkPointMsg, "TraPPE_Ex torsions initialized succesfully" );
1329 –  MPIcheckPoint();
1330 – #endif // is_mpi
1331 –
1308   }
1309  
1310   void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines