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root/group/trunk/OOPSE/libmdtools/EAM_FF.cpp
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Comparing trunk/OOPSE/libmdtools/EAM_FF.cpp (file contents):
Revision 657 by chuckv, Wed Jul 30 21:17:01 2003 UTC vs.
Revision 673 by chuckv, Fri Aug 8 21:22:37 2003 UTC

# Line 168 | Line 168 | EAM_FF::EAM_FF(){
168  
169    headAtomType = NULL;
170    currentAtomType = NULL;
171 +
172 +  // Set eamRcut to 0.0
173 +  eamRcut = 0.0;
174  
175    // do the funtion wrapping
176    wrapMeFF( this );
# Line 266 | Line 269 | void EAM_FF::calcRcut( void ){
269  
270  
271   void EAM_FF::calcRcut( void ){
272 <  double tempEamRcut;
273 <
272 >  
273 >  #ifdef IS_MPI
274 >  double tempEamRcut = eamRcut;
275 >  MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
276 >                 MPI_COMM_WORLD);
277 > #endif  //is_mpi
278    entry_plug->setRcut(eamRcut);
279   }
280  
# Line 478 | Line 485 | void EAM_FF::readParams( void ){
485    }
486        
487    entry_plug->useLJ = 0;
488 <
488 >  entry_plug->useEAM = 1;
489    // Walk down again and send out EAM type
490    currentAtomType = headAtomType->next;
491    while( currentAtomType != NULL ){
492      
493      if( currentAtomType->name[0] != '\0' ){
494        isError = 0;
495 <      cerr << "Calling newEAMtype for type "<<currentAtomType->eam_ident <<"\n";
495 >
496        newEAMtype( &(currentAtomType->lattice_constant),
497                    &(currentAtomType->eam_nrho),
498                    &(currentAtomType->eam_drho),
# Line 497 | Line 504 | void EAM_FF::readParams( void ){
504                    currentAtomType->eam_Frhovals,
505                    &(currentAtomType->eam_ident),
506                    &isError);
507 <      cerr << "Returned from newEAMtype\n";
507 >
508        if( isError ){
509          sprintf( painCave.errMsg,
510                   "Error initializing the \"%s\" atom type in fortran EAM\n",
# Line 517 | Line 524 | void EAM_FF::readParams( void ){
524    MPIcheckPoint();
525   #endif // is_mpi
526  
520 –  cerr << "Done sending eamtypes to fortran\n";
527  
528 +
529   }
530  
531  
532   void EAM_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){
533    
534    int i;
535 <
535 >  
536    // initialize the atoms
537    
538  
# Line 545 | Line 552 | void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
552      the_atoms[i]->setMass( currentAtomType->mass );
553      the_atoms[i]->setIdent( currentAtomType->ident );
554      the_atoms[i]->setEAM();
555 +    the_atoms[i]->setEamRcut( currentAtomType->eam_rcut);
556  
557 +    if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut;
558 +
559    }
560   }
561  
# Line 1013 | Line 1023 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1023      myEam_rhovals[j+0] = atof( the_token );
1024  
1025      // Value 2
1026 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1026 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1027        sprintf( painCave.errMsg,
1028                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1029        painCave.isFatal = 1;
# Line 1023 | Line 1033 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1033      myEam_rhovals[j+1] = atof( the_token );
1034  
1035      // Value 3
1036 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1036 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1037        sprintf( painCave.errMsg,
1038                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1039        painCave.isFatal = 1;
# Line 1033 | Line 1043 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1043      myEam_rhovals[j+2] = atof( the_token );
1044  
1045      // Value 4
1046 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1046 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1047        sprintf( painCave.errMsg,
1048                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1049        painCave.isFatal = 1;
# Line 1043 | Line 1053 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1053      myEam_rhovals[j+3] = atof( the_token );
1054  
1055      // Value 5
1056 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1056 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1057        sprintf( painCave.errMsg,
1058                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1059        painCave.isFatal = 1;
# Line 1051 | Line 1061 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1061      }
1062    
1063      myEam_rhovals[j+4] = atof( the_token );
1064 <
1064 >
1065    }
1066    *eam_rvals = myEam_rvals;
1067    *eam_rhovals = myEam_rhovals;

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