--- trunk/OOPSE/libmdtools/DUFF.cpp 2003/06/19 22:02:44 559 +++ trunk/OOPSE/libmdtools/DUFF.cpp 2003/06/20 20:29:36 561 @@ -111,8 +111,8 @@ namespace TPE { // restrict the access of the folowin if( !strcmp( info.name, name ) ){ sprintf( painCave.errMsg, - "Duplicate TraPPE_Ex atom type \"%s\" found in " - "the TraPPE_ExFF param file./n", + "Duplicate DUFF atom type \"%s\" found in " + "the DUFF param file./n", name ); painCave.isFatal = 1; simError(); @@ -194,8 +194,8 @@ namespace TPE { // restrict the access of the folowin if(dup){ sprintf( painCave.errMsg, - "Duplicate TraPPE_Ex bond type \"%s - %s\" found in " - "the TraPPE_ExFF param file./n", + "Duplicate DUFF bond type \"%s - %s\" found in " + "the DUFF param file./n", nameA, nameB ); painCave.isFatal = 1; simError(); @@ -264,8 +264,8 @@ namespace TPE { // restrict the access of the folowin if(dup){ sprintf( painCave.errMsg, - "Duplicate TraPPE_Ex bend type \"%s - %s - %s\" found in " - "the TraPPE_ExFF param file./n", + "Duplicate DUFF bend type \"%s - %s - %s\" found in " + "the DUFF param file./n", nameA, nameB, nameC ); painCave.isFatal = 1; simError(); @@ -349,8 +349,8 @@ namespace TPE { // restrict the access of the folowin if(dup){ sprintf( painCave.errMsg, - "Duplicate TraPPE_Ex torsion type \"%s - %s - %s - %s\" found in " - "the TraPPE_ExFF param file./n", nameA, nameB, nameC, nameD ); + "Duplicate DUFF torsion type \"%s - %s - %s - %s\" found in " + "the DUFF param file./n", nameA, nameB, nameC, nameD ); painCave.isFatal = 1; simError(); } @@ -418,7 +418,7 @@ TraPPE_ExFF::TraPPE_ExFF(){ //**************************************************************** -TraPPE_ExFF::TraPPE_ExFF(){ +DUFF::DUFF(){ char fileName[200]; char* ffPath_env = "FORCE_PARAM_PATH"; @@ -537,7 +537,7 @@ TraPPE_ExFF::TraPPE_ExFF(){ // generate the force file name - strcpy( fileName, "TraPPE_Ex.frc" ); + strcpy( fileName, "DUFF.frc" ); // fprintf( stderr,"Trying to open %s\n", fileName ); // attempt to open the file in the current directory first. @@ -576,14 +576,14 @@ TraPPE_ExFF::TraPPE_ExFF(){ #ifdef IS_MPI } - sprintf( checkPointMsg, "TraPPE_ExFF file opened sucessfully." ); + sprintf( checkPointMsg, "DUFF file opened sucessfully." ); MPIcheckPoint(); #endif // is_mpi } -TraPPE_ExFF::~TraPPE_ExFF(){ +DUFF::~DUFF(){ if( headAtomType != NULL ) delete headAtomType; if( headBondType != NULL ) delete headBondType; @@ -601,7 +601,7 @@ void TraPPE_ExFF::cleanMe( void ){ #endif // is_mpi } -void TraPPE_ExFF::cleanMe( void ){ +void DUFF::cleanMe( void ){ #ifdef IS_MPI @@ -620,13 +620,13 @@ void TraPPE_ExFF::initForceField( int ljMixRule ){ } -void TraPPE_ExFF::initForceField( int ljMixRule ){ +void DUFF::initForceField( int ljMixRule ){ initFortran( ljMixRule, entry_plug->useReactionField ); } -void TraPPE_ExFF::readParams( void ){ +void DUFF::readParams( void ){ int i, a, b, c, d; int identNum; @@ -698,7 +698,7 @@ void TraPPE_ExFF::readParams( void ){ // send out the linked list to all the other processes sprintf( checkPointMsg, - "TraPPE_ExFF atom structures read successfully." ); + "DUFF atom structures read successfully." ); MPIcheckPoint(); currentAtomType = headAtomType->next; //skip the first element who is a place holder. @@ -710,7 +710,7 @@ void TraPPE_ExFF::readParams( void ){ sendFrcStruct( &atomInfo, mpiAtomStructType ); sprintf( checkPointMsg, - "successfully sent TraPPE_Ex force type: \"%s\"\n", + "successfully sent DUFF force type: \"%s\"\n", atomInfo.name ); MPIcheckPoint(); @@ -790,7 +790,7 @@ void TraPPE_ExFF::readParams( void ){ #ifdef IS_MPI sprintf( checkPointMsg, - "TraPPE_ExFF atom structures successfully sent to fortran\n" ); + "DUFF atom structures successfully sent to fortran\n" ); MPIcheckPoint(); #endif // is_mpi @@ -844,7 +844,7 @@ void TraPPE_ExFF::readParams( void ){ // send out the linked list to all the other processes sprintf( checkPointMsg, - "TraPPE_Ex bond structures read successfully." ); + "DUFF bond structures read successfully." ); MPIcheckPoint(); currentBondType = headBondType->next; @@ -874,7 +874,7 @@ void TraPPE_ExFF::readParams( void ){ } sprintf( checkPointMsg, - "TraPPE_ExFF bond structures broadcast successfully." ); + "DUFF bond structures broadcast successfully." ); MPIcheckPoint(); #endif // is_mpi @@ -927,7 +927,7 @@ void TraPPE_ExFF::readParams( void ){ // send out the linked list to all the other processes sprintf( checkPointMsg, - "TraPPE_Ex bend structures read successfully." ); + "DUFF bend structures read successfully." ); MPIcheckPoint(); currentBendType = headBendType->next; @@ -957,7 +957,7 @@ void TraPPE_ExFF::readParams( void ){ } sprintf( checkPointMsg, - "TraPPE_ExFF bend structures broadcast successfully." ); + "DUFF bend structures broadcast successfully." ); MPIcheckPoint(); #endif // is_mpi @@ -1012,7 +1012,7 @@ void TraPPE_ExFF::readParams( void ){ // send out the linked list to all the other processes sprintf( checkPointMsg, - "TraPPE_Ex torsion structures read successfully." ); + "DUFF torsion structures read successfully." ); MPIcheckPoint(); currentTorsionType = headTorsionType->next; @@ -1042,7 +1042,7 @@ void TraPPE_ExFF::readParams( void ){ } sprintf( checkPointMsg, - "TraPPE_ExFF torsion structures broadcast successfully." ); + "DUFF torsion structures broadcast successfully." ); MPIcheckPoint(); #endif // is_mpi @@ -1052,7 +1052,7 @@ void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom** -void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ +void DUFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ ////////////////////////////////////////////////// @@ -1141,7 +1141,7 @@ void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom** else{ sprintf( painCave.errMsg, - "TraPPE_ExFF error: Atom \"%s\" is a dipole, yet no standard" + "DUFF error: Atom \"%s\" is a dipole, yet no standard" " orientation was specifed in the BASS file.\n", currentAtomType->name ); painCave.isFatal = 1; @@ -1151,7 +1151,7 @@ void TraPPE_ExFF::initializeAtoms( int nAtoms, Atom** else{ if( the_atoms[i]->isDirectional() ){ sprintf( painCave.errMsg, - "TraPPE_ExFF error: Atom \"%s\" was given a standard" + "DUFF error: Atom \"%s\" was given a standard" "orientation in the BASS file, yet it is not a dipole.\n", currentAtomType->name); painCave.isFatal = 1; @@ -1161,7 +1161,7 @@ void TraPPE_ExFF::initializeBonds( int nBonds, Bond** } } -void TraPPE_ExFF::initializeBonds( int nBonds, Bond** bondArray, +void DUFF::initializeBonds( int nBonds, Bond** bondArray, bond_pair* the_bonds ){ int i,a,b; char* atomA; @@ -1199,7 +1199,7 @@ void TraPPE_ExFF::initializeBends( int nBends, Bend** } } -void TraPPE_ExFF::initializeBends( int nBends, Bend** bendArray, +void DUFF::initializeBends( int nBends, Bend** bendArray, bend_set* the_bends ){ QuadraticBend* qBend; @@ -1280,7 +1280,7 @@ void TraPPE_ExFF::initializeTorsions( int nTorsions, T } } -void TraPPE_ExFF::initializeTorsions( int nTorsions, Torsion** torsionArray, +void DUFF::initializeTorsions( int nTorsions, Torsion** torsionArray, torsion_set* the_torsions ){ int i, a, b, c, d; @@ -1327,7 +1327,7 @@ void TraPPE_ExFF::fastForward( char* stopText, char* s } } -void TraPPE_ExFF::fastForward( char* stopText, char* searchOwner ){ +void DUFF::fastForward( char* stopText, char* searchOwner ){ int foundText = 0; char* the_token; @@ -1515,7 +1515,7 @@ int TPE::parseBond( char *lineBuffer, int lineNum, bon } else{ sprintf( painCave.errMsg, - "Unknown TraPPE_Ex bond type \"%s\" at line %d\n", + "Unknown DUFF bond type \"%s\" at line %d\n", info.type, lineNum ); painCave.isFatal = 1; @@ -1604,7 +1604,7 @@ int TPE::parseBend( char *lineBuffer, int lineNum, ben else{ sprintf( painCave.errMsg, - "Unknown TraPPE_Ex bend type \"%s\" at line %d\n", + "Unknown DUFF bend type \"%s\" at line %d\n", info.type, lineNum ); painCave.isFatal = 1; @@ -1702,7 +1702,7 @@ int TPE::parseTorsion( char *lineBuffer, int lineNum, else{ sprintf( painCave.errMsg, - "Unknown TraPPE_Ex torsion type \"%s\" at line %d\n", + "Unknown DUFF torsion type \"%s\" at line %d\n", info.type, lineNum ); painCave.isFatal = 1;