--- trunk/OOPSE/libmdtools/LJFF.cpp 2003/06/19 22:02:44 559 +++ trunk/OOPSE/libmdtools/LJFF.cpp 2003/06/20 20:29:36 561 @@ -65,7 +65,7 @@ namespace LJ_NS{ if( !strcmp( info.name, name ) ){ sprintf( painCave.errMsg, "Duplicate LJ atom type \"%s\" found in " - "the LJ_FF param file./n", + "the LJFF param file./n", name ); painCave.isFatal = 1; simError(); @@ -117,7 +117,7 @@ LJ_FF::LJ_FF(){ //**************************************************************** -LJ_FF::LJ_FF(){ +LJFF::LJFF(){ char fileName[200]; char* ffPath_env = "FORCE_PARAM_PATH"; @@ -162,8 +162,8 @@ LJ_FF::LJ_FF(){ // generate the force file name - strcpy( fileName, "LJ_FF.frc" ); - // fprintf( stderr,"Trying to open %s\n", fileName ); + strcpy( fileName, "LJFF.frc" ); + fprintf( stderr,"Trying to open %s\n", fileName ); // attempt to open the file in the current directory first. @@ -201,14 +201,14 @@ LJ_FF::LJ_FF(){ #ifdef IS_MPI } - sprintf( checkPointMsg, "LJ_FF file opened sucessfully." ); + sprintf( checkPointMsg, "LJFF file opened sucessfully." ); MPIcheckPoint(); #endif // is_mpi } -LJ_FF::~LJ_FF(){ +LJFF::~LJFF(){ if( headAtomType != NULL ) delete headAtomType; @@ -223,12 +223,12 @@ void LJ_FF::initForceField( int ljMixRule ){ #endif // is_mpi } -void LJ_FF::initForceField( int ljMixRule ){ +void LJFF::initForceField( int ljMixRule ){ initFortran( ljMixRule, 0 ); } -void LJ_FF::cleanMe( void ){ +void LJFF::cleanMe( void ){ #ifdef IS_MPI @@ -243,7 +243,7 @@ void LJ_FF::readParams( void ){ #endif // is_mpi } -void LJ_FF::readParams( void ){ +void LJFF::readParams( void ){ atomStruct info; info.last = 1; // initialize last to have the last set. @@ -303,7 +303,7 @@ void LJ_FF::readParams( void ){ // send out the linked list to all the other processes sprintf( checkPointMsg, - "LJ_FF atom structures read successfully." ); + "LJFF atom structures read successfully." ); MPIcheckPoint(); currentAtomType = headAtomType->next; //skip the first element who is a place holder. @@ -388,14 +388,14 @@ void LJ_FF::readParams( void ){ #ifdef IS_MPI sprintf( checkPointMsg, - "LJ_FF atom structures successfully sent to fortran\n" ); + "LJFF atom structures successfully sent to fortran\n" ); MPIcheckPoint(); #endif // is_mpi } -void LJ_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ +void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){ int i; @@ -425,40 +425,40 @@ void LJ_FF::initializeBonds( int nBonds, Bond** BondAr } } -void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, +void LJFF::initializeBonds( int nBonds, Bond** BondArray, bond_pair* the_bonds ){ if( nBonds ){ sprintf( painCave.errMsg, - "LJ_FF does not support bonds.\n" ); + "LJFF does not support bonds.\n" ); painCave.isFatal = 1; simError(); } } -void LJ_FF::initializeBends( int nBends, Bend** bendArray, +void LJFF::initializeBends( int nBends, Bend** bendArray, bend_set* the_bends ){ if( nBends ){ sprintf( painCave.errMsg, - "LJ_FF does not support bends.\n" ); + "LJFF does not support bends.\n" ); painCave.isFatal = 1; simError(); } } -void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray, +void LJFF::initializeTorsions( int nTorsions, Torsion** torsionArray, torsion_set* the_torsions ){ if( nTorsions ){ sprintf( painCave.errMsg, - "LJ_FF does not support torsions.\n" ); + "LJFF does not support torsions.\n" ); painCave.isFatal = 1; simError(); } } -void LJ_FF::fastForward( char* stopText, char* searchOwner ){ +void LJFF::fastForward( char* stopText, char* searchOwner ){ int foundText = 0; char* the_token;