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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 952 by tim, Fri Jan 16 21:55:39 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
3 < #include <cstring>
1 > #include <stdlib.h>
2 > #include <stdio.h>
3 > #include <string.h>
4  
5   #include <iostream>
6   using namespace std;
# Line 30 | Line 30 | namespace EAM_NS{
30      double mass;
31      double lattice_constant;
32      double eam_drho;  // The distance between each of the points indexed by rho.
33 +    double eam_rcut;  // The cutoff radius for eam.
34      double eam_dr;    // The distance between each of the rho points.    
35      int eam_nrho;  // Number of points indexed by rho
36      int eam_nr;    // The number of points based on r (Both Phi(r) and Rho(r)).
36 –    double eam_rcut;  // The cutoff radius for eam.
37      int eam_ident; // Atomic number
38      int ident;
39      int last;      //  0  -> default
# Line 76 | Line 76 | namespace EAM_NS{
76      void add( atomStruct &info, double *the_eam_rvals,
77                double *the_eam_rhovals,double *the_eam_Frhovals ){
78  
79 –      int i;
80 –
79        // check for duplicates
80        
81        if( !strcmp( info.name, name ) ){
# Line 164 | Line 162 | EAM_FF::EAM_FF(){
162    char* ffPath_env = "FORCE_PARAM_PATH";
163    char* ffPath;
164    char temp[200];
167 –  char errMsg[1000];
165  
166    headAtomType = NULL;
167    currentAtomType = NULL;
168  
169 +  // Set eamRcut to 0.0
170 +  eamRcut = 0.0;
171 +
172    // do the funtion wrapping
173    wrapMeFF( this );
174  
# Line 179 | Line 179 | EAM_FF::EAM_FF(){
179    // Init the atomStruct mpi type
180  
181    atomStruct atomProto; // mpiPrototype
182 <  int atomBC[3] = {15,4,6};  // block counts
182 >  int atomBC[3] = {15,5,5};  // block counts
183    MPI_Aint atomDspls[3];           // displacements
184    MPI_Datatype atomMbrTypes[3];    // member mpi types
185  
# Line 266 | Line 266 | void EAM_FF::calcRcut( void ){
266  
267  
268   void EAM_FF::calcRcut( void ){
269 <  double tempEamRcut;
270 <
271 <  entry_plug->setRcut(eamRcut);
269 >  
270 > #ifdef IS_MPI
271 >  double tempEamRcut = eamRcut;
272 >  MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX,
273 >                 MPI_COMM_WORLD);
274 > #endif  //is_mpi
275 >  entry_plug->setDefaultRcut(eamRcut);
276   }
277  
278  
# Line 298 | Line 302 | void EAM_FF::readParams( void ){
302    info.last = 1; // initialize last to have the last set.
303                   // if things go well, last will be set to 0
304  
301 –  int i;
305    int identNum;
306    double *eam_rvals;    // Z of r values
307    double *eam_rhovals;  // rho of r values
# Line 446 | Line 449 | void EAM_FF::readParams( void ){
449    int isDipole = 0;
450    int isSSD = 0;
451    int isGB = 0;
452 <  int isEAM= 1;
452 >  int isEAM = 1;
453 >  int isCharge = 0;
454    double dipole = 0.0;
455 +  double charge = 0.0;
456    double eamSigma = 0.0;
457    double eamEpslon = 0.0;
458    
# Line 462 | Line 467 | void EAM_FF::readParams( void ){
467                   &isDipole,
468                   &isGB,
469                   &isEAM,
470 +                 &isCharge,
471                   &eamEpslon,
472                   &eamSigma,
473 +                 &charge,
474                   &dipole,
475                   &isError );
476        if( isError ){
# 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    
531 –
532 –  Atom* thisAtom;
533 –
538    for( i=0; i<nAtoms; i++ ){
539      
540      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
# Line 545 | Line 549 | void EAM_FF::initializeAtoms( int nAtoms, Atom** the_a
549      the_atoms[i]->setMass( currentAtomType->mass );
550      the_atoms[i]->setIdent( currentAtomType->ident );
551      the_atoms[i]->setEAM();
552 +    the_atoms[i]->setEamRcut( currentAtomType->eam_rcut);
553  
554 +    if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut;
555 +
556    }
557   }
558  
# Line 1013 | Line 1020 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1020      myEam_rhovals[j+0] = atof( the_token );
1021  
1022      // Value 2
1023 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1023 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1024        sprintf( painCave.errMsg,
1025                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1026        painCave.isFatal = 1;
# Line 1023 | Line 1030 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1030      myEam_rhovals[j+1] = atof( the_token );
1031  
1032      // Value 3
1033 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1033 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1034        sprintf( painCave.errMsg,
1035                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1036        painCave.isFatal = 1;
# Line 1033 | Line 1040 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1040      myEam_rhovals[j+2] = atof( the_token );
1041  
1042      // Value 4
1043 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1043 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1044        sprintf( painCave.errMsg,
1045                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1046        painCave.isFatal = 1;
# Line 1043 | Line 1050 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1050      myEam_rhovals[j+3] = atof( the_token );
1051  
1052      // Value 5
1053 <    if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){
1053 >    if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){
1054        sprintf( painCave.errMsg,
1055                 "Error parseing EAM nrho: line in %s\n", eamPotFile );
1056        painCave.isFatal = 1;
# Line 1051 | Line 1058 | int EAM_NS::parseEAM(atomStruct &info, char *eamPotFil
1058      }
1059    
1060      myEam_rhovals[j+4] = atof( the_token );
1061 <
1061 >
1062    }
1063    *eam_rvals = myEam_rvals;
1064    *eam_rhovals = myEam_rhovals;

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