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root/group/trunk/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 559 by mmeineke, Thu Jun 19 22:02:44 2003 UTC vs.
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC

# Line 111 | Line 111 | namespace TPE {  // restrict the access of the folowin
111        
112        if( !strcmp( info.name, name ) ){
113          sprintf( painCave.errMsg,
114 <                 "Duplicate TraPPE_Ex atom type \"%s\" found in "
115 <                 "the TraPPE_ExFF param file./n",
114 >                 "Duplicate DUFF atom type \"%s\" found in "
115 >                 "the DUFF param file./n",
116                   name );
117          painCave.isFatal = 1;
118          simError();
# Line 194 | Line 194 | namespace TPE {  // restrict the access of the folowin
194        
195        if(dup){
196          sprintf( painCave.errMsg,
197 <                 "Duplicate TraPPE_Ex bond type \"%s - %s\" found in "
198 <                 "the TraPPE_ExFF param file./n",
197 >                 "Duplicate DUFF bond type \"%s - %s\" found in "
198 >                 "the DUFF param file./n",
199                   nameA, nameB );
200          painCave.isFatal = 1;
201          simError();
# Line 264 | Line 264 | namespace TPE {  // restrict the access of the folowin
264  
265        if(dup){
266          sprintf( painCave.errMsg,
267 <                 "Duplicate TraPPE_Ex bend type \"%s - %s - %s\" found in "
268 <                 "the TraPPE_ExFF param file./n",
267 >                 "Duplicate DUFF bend type \"%s - %s - %s\" found in "
268 >                 "the DUFF param file./n",
269                   nameA, nameB, nameC );
270          painCave.isFatal = 1;
271          simError();
# Line 349 | Line 349 | namespace TPE {  // restrict the access of the folowin
349        
350        if(dup){
351          sprintf( painCave.errMsg,
352 <                 "Duplicate TraPPE_Ex torsion type \"%s - %s - %s - %s\" found in "
353 <                 "the TraPPE_ExFF param file./n", nameA, nameB, nameC, nameD );
352 >                 "Duplicate DUFF torsion type \"%s - %s - %s - %s\" found in "
353 >                 "the DUFF param file./n", nameA, nameB, nameC, nameD );
354          painCave.isFatal = 1;
355          simError();
356        }
# Line 418 | Line 418 | using namespace TPE;
418   //****************************************************************
419  
420  
421 < TraPPE_ExFF::TraPPE_ExFF(){
421 > DUFF::DUFF(){
422  
423    char fileName[200];
424    char* ffPath_env = "FORCE_PARAM_PATH";
# Line 537 | Line 537 | TraPPE_ExFF::TraPPE_ExFF(){
537      
538      // generate the force file name
539      
540 <    strcpy( fileName, "TraPPE_Ex.frc" );
540 >    strcpy( fileName, "DUFF.frc" );
541      //    fprintf( stderr,"Trying to open %s\n", fileName );
542      
543      // attempt to open the file in the current directory first.
# Line 576 | Line 576 | TraPPE_ExFF::TraPPE_ExFF(){
576   #ifdef IS_MPI
577    }
578    
579 <  sprintf( checkPointMsg, "TraPPE_ExFF file opened sucessfully." );
579 >  sprintf( checkPointMsg, "DUFF file opened sucessfully." );
580    MPIcheckPoint();
581    
582   #endif // is_mpi
583   }
584  
585  
586 < TraPPE_ExFF::~TraPPE_ExFF(){
586 > DUFF::~DUFF(){
587  
588    if( headAtomType != NULL ) delete headAtomType;
589    if( headBondType != NULL ) delete headBondType;
# Line 601 | Line 601 | TraPPE_ExFF::~TraPPE_ExFF(){
601   #endif // is_mpi
602   }
603  
604 < void TraPPE_ExFF::cleanMe( void ){
604 > void DUFF::cleanMe( void ){
605  
606   #ifdef IS_MPI
607    
# Line 620 | Line 620 | void TraPPE_ExFF::cleanMe( void ){
620   }
621  
622  
623 < void TraPPE_ExFF::initForceField( int ljMixRule ){
623 > void DUFF::initForceField( int ljMixRule ){
624    
625    initFortran( ljMixRule, entry_plug->useReactionField );
626   }
627  
628  
629 < void TraPPE_ExFF::readParams( void ){
629 > void DUFF::readParams( void ){
630  
631    int i, a, b, c, d;
632    int identNum;
# Line 698 | Line 698 | void TraPPE_ExFF::readParams( void ){
698      // send out the linked list to all the other processes
699  
700      sprintf( checkPointMsg,
701 <             "TraPPE_ExFF atom structures read successfully." );
701 >             "DUFF atom structures read successfully." );
702      MPIcheckPoint();
703  
704      currentAtomType = headAtomType->next; //skip the first element who is a place holder.
# Line 710 | Line 710 | void TraPPE_ExFF::readParams( void ){
710        sendFrcStruct( &atomInfo, mpiAtomStructType );
711  
712        sprintf( checkPointMsg,
713 <               "successfully sent TraPPE_Ex force type: \"%s\"\n",
713 >               "successfully sent DUFF force type: \"%s\"\n",
714                 atomInfo.name );
715        MPIcheckPoint();
716  
# Line 790 | Line 790 | void TraPPE_ExFF::readParams( void ){
790        
791   #ifdef IS_MPI
792    sprintf( checkPointMsg,
793 <           "TraPPE_ExFF atom structures successfully sent to fortran\n" );
793 >           "DUFF atom structures successfully sent to fortran\n" );
794    MPIcheckPoint();
795   #endif // is_mpi
796  
# Line 844 | Line 844 | void TraPPE_ExFF::readParams( void ){
844      // send out the linked list to all the other processes
845      
846      sprintf( checkPointMsg,
847 <             "TraPPE_Ex bond structures read successfully." );
847 >             "DUFF bond structures read successfully." );
848      MPIcheckPoint();
849      
850      currentBondType = headBondType->next;
# Line 874 | Line 874 | void TraPPE_ExFF::readParams( void ){
874    }
875  
876    sprintf( checkPointMsg,
877 <           "TraPPE_ExFF bond structures broadcast successfully." );
877 >           "DUFF bond structures broadcast successfully." );
878    MPIcheckPoint();
879  
880   #endif // is_mpi
# Line 927 | Line 927 | void TraPPE_ExFF::readParams( void ){
927      // send out the linked list to all the other processes
928  
929      sprintf( checkPointMsg,
930 <             "TraPPE_Ex bend structures read successfully." );
930 >             "DUFF bend structures read successfully." );
931      MPIcheckPoint();
932  
933      currentBendType = headBendType->next;
# Line 957 | Line 957 | void TraPPE_ExFF::readParams( void ){
957    }
958  
959    sprintf( checkPointMsg,
960 <           "TraPPE_ExFF bend structures broadcast successfully." );
960 >           "DUFF bend structures broadcast successfully." );
961    MPIcheckPoint();
962  
963   #endif // is_mpi
# Line 1012 | Line 1012 | void TraPPE_ExFF::readParams( void ){
1012      // send out the linked list to all the other processes
1013      
1014      sprintf( checkPointMsg,
1015 <             "TraPPE_Ex torsion structures read successfully." );
1015 >             "DUFF torsion structures read successfully." );
1016      MPIcheckPoint();
1017      
1018      currentTorsionType = headTorsionType->next;
# Line 1042 | Line 1042 | void TraPPE_ExFF::readParams( void ){
1042    }
1043  
1044    sprintf( checkPointMsg,
1045 <           "TraPPE_ExFF torsion structures broadcast successfully." );
1045 >           "DUFF torsion structures broadcast successfully." );
1046    MPIcheckPoint();
1047  
1048   #endif // is_mpi
# Line 1052 | Line 1052 | void TraPPE_ExFF::readParams( void ){
1052  
1053  
1054  
1055 < void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom** the_atoms ){
1055 > void DUFF::initializeAtoms( int nAtoms, Atom** the_atoms ){
1056    
1057    
1058    //////////////////////////////////////////////////
# Line 1141 | Line 1141 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1141        else{
1142          
1143          sprintf( painCave.errMsg,
1144 <                "TraPPE_ExFF error: Atom \"%s\" is a dipole, yet no standard"
1144 >                "DUFF error: Atom \"%s\" is a dipole, yet no standard"
1145                   " orientation was specifed in the BASS file.\n",
1146                   currentAtomType->name );
1147          painCave.isFatal = 1;
# Line 1151 | Line 1151 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1151      else{
1152        if( the_atoms[i]->isDirectional() ){
1153          sprintf( painCave.errMsg,
1154 <                 "TraPPE_ExFF error: Atom \"%s\" was given a standard"
1154 >                 "DUFF error: Atom \"%s\" was given a standard"
1155                   "orientation in the BASS file, yet it is not a dipole.\n",
1156                   currentAtomType->name);
1157          painCave.isFatal = 1;
# Line 1161 | Line 1161 | void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom**
1161    }
1162   }
1163  
1164 < void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray,
1164 > void DUFF::initializeBonds( int nBonds, Bond** bondArray,
1165                                     bond_pair* the_bonds ){
1166    int i,a,b;
1167    char* atomA;
# Line 1199 | Line 1199 | void TraPPE_ExFF::initializeBonds( int nBonds, Bond**
1199    }
1200   }
1201  
1202 < void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray,
1202 > void DUFF::initializeBends( int nBends, Bend** bendArray,
1203                                     bend_set* the_bends ){
1204    
1205    QuadraticBend* qBend;
# Line 1280 | Line 1280 | void TraPPE_ExFF::initializeBends( int nBends, Bend**
1280    }
1281   }
1282  
1283 < void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
1283 > void DUFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
1284                                        torsion_set* the_torsions ){
1285  
1286    int i, a, b, c, d;
# Line 1327 | Line 1327 | void TraPPE_ExFF::initializeTorsions( int nTorsions, T
1327    }
1328   }
1329  
1330 < void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){
1330 > void DUFF::fastForward( char* stopText, char* searchOwner ){
1331  
1332    int foundText = 0;
1333    char* the_token;
# Line 1515 | Line 1515 | int TPE::parseBond( char *lineBuffer, int lineNum, bon
1515      }
1516      else{
1517        sprintf( painCave.errMsg,
1518 <               "Unknown TraPPE_Ex bond type \"%s\" at line %d\n",
1518 >               "Unknown DUFF bond type \"%s\" at line %d\n",
1519                 info.type,
1520                 lineNum );
1521        painCave.isFatal = 1;
# Line 1604 | Line 1604 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1604      
1605      else{
1606        sprintf( painCave.errMsg,
1607 <               "Unknown TraPPE_Ex bend type \"%s\" at line %d\n",
1607 >               "Unknown DUFF bend type \"%s\" at line %d\n",
1608                 info.type,
1609                 lineNum );
1610        painCave.isFatal = 1;
# Line 1702 | Line 1702 | int TPE::parseTorsion( char *lineBuffer, int lineNum,
1702      
1703      else{
1704        sprintf( painCave.errMsg,
1705 <               "Unknown TraPPE_Ex torsion type \"%s\" at line %d\n",
1705 >               "Unknown DUFF torsion type \"%s\" at line %d\n",
1706                 info.type,
1707                 lineNum );
1708        painCave.isFatal = 1;

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