1 |
< |
#include <cstdlib> |
2 |
< |
#include <cstdio> |
3 |
< |
#include <cstring> |
1 |
> |
#include <stdlib.h> |
2 |
> |
#include <stdio.h> |
3 |
> |
#include <string.h> |
4 |
|
|
5 |
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#include <iostream> |
6 |
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using namespace std; |
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 |
– |
int eam_rcut; // The cutoff radius for eam. |
37 |
|
int eam_ident; // Atomic number |
38 |
|
int ident; |
39 |
|
int last; // 0 -> default |
41 |
|
} atomStruct; |
42 |
|
|
43 |
|
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info, char *eamPotFile ); |
44 |
< |
int parseEAM( atomStruct &info, char *eamPotFile ); |
44 |
> |
int parseEAM( atomStruct &info, char *eamPotFile, double **eam_rvals, |
45 |
> |
double **eam_rhovals, double **eam_Frhovals); |
46 |
|
#ifdef IS_MPI |
47 |
|
|
48 |
|
MPI_Datatype mpiAtomStructType; |
75 |
|
|
76 |
|
void add( atomStruct &info, double *the_eam_rvals, |
77 |
|
double *the_eam_rhovals,double *the_eam_Frhovals ){ |
77 |
– |
|
78 |
– |
int i; |
78 |
|
|
79 |
|
// check for duplicates |
80 |
|
|
134 |
|
double eam_drho; // The distance between each of the points indexed by rho. |
135 |
|
int eam_nr; // The number of points based on r (Both Phi(r) and Rho(r)). |
136 |
|
double eam_dr; // The distance between each of the rho points. |
137 |
< |
int eam_rcut; // The cutoff radius for eam. |
137 |
> |
double eam_rcut; // The cutoff radius for eam. |
138 |
|
|
139 |
|
double *eam_rvals; // Z of r values |
140 |
|
double *eam_rhovals; // rho of r values |
149 |
|
|
150 |
|
} |
151 |
|
|
152 |
< |
using namespace LJ_NS; |
152 |
> |
using namespace EAM_NS; |
153 |
|
|
154 |
|
//**************************************************************** |
155 |
|
// begins the actual forcefield stuff. |
162 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
163 |
|
char* ffPath; |
164 |
|
char temp[200]; |
166 |
– |
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 |
|
|
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 |
|
|
264 |
|
#endif // is_mpi |
265 |
|
} |
266 |
|
|
267 |
< |
void EAM_FF::initForceField( int ljMixRule ){ |
267 |
> |
|
268 |
> |
void EAM_FF::calcRcut( void ){ |
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 |
+ |
|
279 |
+ |
void EAM_FF::initForceField( int ljMixRule ){ |
280 |
|
initFortran( ljMixRule, 0 ); |
281 |
|
} |
282 |
|
|
295 |
|
#endif // is_mpi |
296 |
|
} |
297 |
|
|
298 |
+ |
|
299 |
|
void EAM_FF::readParams( void ){ |
300 |
|
|
301 |
|
atomStruct info; |
302 |
|
info.last = 1; // initialize last to have the last set. |
303 |
|
// if things go well, last will be set to 0 |
304 |
|
|
292 |
– |
int i; |
305 |
|
int identNum; |
306 |
|
double *eam_rvals; // Z of r values |
307 |
|
double *eam_rhovals; // rho of r values |
347 |
|
// the parser returns 0 if the line was blank |
348 |
|
if( parseAtom( readLine, lineNum, info, eamPotFile ) ){ |
349 |
|
parseEAM(info,eamPotFile, &eam_rvals, |
350 |
< |
&eam_rhovals, &eam_Frhovals)){ |
350 |
> |
&eam_rhovals, &eam_Frhovals); |
351 |
|
info.ident = identNum; |
352 |
|
headAtomType->add( info, eam_rvals, |
353 |
|
eam_rhovals,eam_Frhovals ); |
449 |
|
int isDipole = 0; |
450 |
|
int isSSD = 0; |
451 |
|
int isGB = 0; |
452 |
< |
int isEam = 1; |
452 |
> |
int isEAM= 1; |
453 |
|
double dipole = 0.0; |
454 |
+ |
double eamSigma = 0.0; |
455 |
+ |
double eamEpslon = 0.0; |
456 |
|
|
457 |
|
currentAtomType = headAtomType->next; |
458 |
|
while( currentAtomType != NULL ){ |
465 |
|
&isDipole, |
466 |
|
&isGB, |
467 |
|
&isEAM, |
468 |
< |
&(currentAtomType->epslon), |
469 |
< |
&(currentAtomType->sigma), |
468 |
> |
&eamEpslon, |
469 |
> |
&eamSigma, |
470 |
|
&dipole, |
471 |
|
&isError ); |
472 |
|
if( isError ){ |
481 |
|
} |
482 |
|
|
483 |
|
entry_plug->useLJ = 0; |
484 |
< |
|
484 |
> |
entry_plug->useEAM = 1; |
485 |
|
// Walk down again and send out EAM type |
486 |
|
currentAtomType = headAtomType->next; |
487 |
|
while( currentAtomType != NULL ){ |
488 |
|
|
489 |
|
if( currentAtomType->name[0] != '\0' ){ |
490 |
|
isError = 0; |
491 |
+ |
|
492 |
|
newEAMtype( &(currentAtomType->lattice_constant), |
493 |
|
&(currentAtomType->eam_nrho), |
494 |
|
&(currentAtomType->eam_drho), |
495 |
|
&(currentAtomType->eam_nr), |
496 |
|
&(currentAtomType->eam_dr), |
497 |
+ |
&(currentAtomType->eam_rcut), |
498 |
|
currentAtomType->eam_rvals, |
499 |
|
currentAtomType->eam_rhovals, |
500 |
|
currentAtomType->eam_Frhovals, |
501 |
|
&(currentAtomType->eam_ident), |
502 |
|
&isError); |
503 |
+ |
|
504 |
|
if( isError ){ |
505 |
|
sprintf( painCave.errMsg, |
506 |
|
"Error initializing the \"%s\" atom type in fortran EAM\n", |
520 |
|
MPIcheckPoint(); |
521 |
|
#endif // is_mpi |
522 |
|
|
523 |
+ |
|
524 |
+ |
|
525 |
|
} |
526 |
|
|
527 |
|
|
528 |
|
void EAM_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
529 |
|
|
530 |
|
int i; |
531 |
< |
|
531 |
> |
|
532 |
|
// initialize the atoms |
533 |
|
|
515 |
– |
|
516 |
– |
Atom* thisAtom; |
517 |
– |
|
534 |
|
for( i=0; i<nAtoms; i++ ){ |
535 |
|
|
536 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
545 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
546 |
|
the_atoms[i]->setIdent( currentAtomType->ident ); |
547 |
|
the_atoms[i]->setEAM(); |
548 |
+ |
the_atoms[i]->setEamRcut( currentAtomType->eam_rcut); |
549 |
|
|
550 |
+ |
if (eamRcut < currentAtomType->eam_rcut) eamRcut = currentAtomType->eam_rcut; |
551 |
+ |
|
552 |
|
} |
553 |
|
} |
554 |
|
|
555 |
< |
void LJ_FF::initializeBonds( int nBonds, Bond** BondArray, |
555 |
> |
void EAM_FF::initializeBonds( int nBonds, Bond** BondArray, |
556 |
|
bond_pair* the_bonds ){ |
557 |
|
|
558 |
|
if( nBonds ){ |
676 |
|
double **eam_rvals, |
677 |
|
double **eam_rhovals, |
678 |
|
double **eam_Frhovals){ |
679 |
< |
|
679 |
> |
double* myEam_rvals; |
680 |
> |
double* myEam_rhovals; |
681 |
> |
double* myEam_Frhovals; |
682 |
> |
|
683 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
684 |
|
char* ffPath; |
685 |
|
char* the_token; |
686 |
+ |
char* eam_eof_test; |
687 |
|
FILE *eamFile; |
688 |
+ |
const int BUFFERSIZE = 3000; |
689 |
+ |
|
690 |
|
char temp[200]; |
691 |
|
int linenumber; |
692 |
|
int nReadLines; |
693 |
+ |
char eam_read_buffer[BUFFERSIZE]; |
694 |
+ |
|
695 |
|
|
696 |
|
int i,j; |
697 |
|
|
701 |
|
eamFile = fopen( eamPotFile, "r" ); |
702 |
|
|
703 |
|
|
704 |
< |
if( frcFile == NULL ){ |
704 |
> |
if( eamFile == NULL ){ |
705 |
|
|
706 |
|
// next see if the force path enviorment variable is set |
707 |
|
|
720 |
|
|
721 |
|
|
722 |
|
|
723 |
< |
if( frcFile == NULL ){ |
723 |
> |
if( eamFile == NULL ){ |
724 |
|
|
725 |
|
sprintf( painCave.errMsg, |
726 |
|
"Error opening the EAM force parameter file: %s\n" |
733 |
|
} |
734 |
|
|
735 |
|
// First line is a comment line, read and toss it.... |
736 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile); |
736 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
737 |
|
linenumber++; |
738 |
< |
if(eof_test == NULL){ |
738 |
> |
if(eam_eof_test == NULL){ |
739 |
|
sprintf( painCave.errMsg, |
740 |
|
"error in reading commment in %s\n", eamPotFile); |
741 |
|
painCave.isFatal = 1; |
745 |
|
|
746 |
|
|
747 |
|
// The Second line contains atomic number, atomic mass and a lattice constant |
748 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile); |
748 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
749 |
|
linenumber++; |
750 |
< |
if(eof_test == NULL){ |
750 |
> |
if(eam_eof_test == NULL){ |
751 |
|
sprintf( painCave.errMsg, |
752 |
|
"error in reading Identifier line in %s\n", eamPotFile); |
753 |
|
painCave.isFatal = 1; |
757 |
|
|
758 |
|
|
759 |
|
|
760 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
760 |
> |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
761 |
|
sprintf( painCave.errMsg, |
762 |
|
"Error parseing EAM ident line in %s\n", eamPotFile ); |
763 |
|
painCave.isFatal = 1; |
783 |
|
info.lattice_constant = atof( the_token); |
784 |
|
|
785 |
|
// Next line is nrho, drho, nr, dr and rcut |
786 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile) |
787 |
< |
if(eof_test == NULL){ |
786 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
787 |
> |
if(eam_eof_test == NULL){ |
788 |
|
sprintf( painCave.errMsg, |
789 |
|
"error in reading number of points line in %s\n", eamPotFile); |
790 |
|
painCave.isFatal = 1; |
791 |
|
simError(); |
792 |
|
} |
793 |
|
|
794 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
794 |
> |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
795 |
|
sprintf( painCave.errMsg, |
796 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
797 |
|
painCave.isFatal = 1; |
833 |
|
info.eam_rcut = atof( the_token); |
834 |
|
|
835 |
|
|
836 |
+ |
|
837 |
+ |
|
838 |
+ |
|
839 |
|
// Ok now we have to allocate point arrays and read in number of points |
840 |
|
// Index the arrays for fortran, starting at 1 |
841 |
< |
*eam_Frhovals = new double[info.nrho]; |
842 |
< |
*eam_rvals = new double[info.nr]; |
843 |
< |
*eam_rhovals = new double[info.nr]; |
841 |
> |
myEam_Frhovals = new double[info.eam_nrho]; |
842 |
> |
myEam_rvals = new double[info.eam_nr]; |
843 |
> |
myEam_rhovals = new double[info.eam_nr]; |
844 |
|
|
845 |
|
// Parse F of rho vals. |
846 |
|
|
847 |
|
// Assume for now that we have a complete number of lines |
848 |
< |
nReadLines = int(info.nrho/5); |
848 |
> |
nReadLines = int(info.eam_nrho/5); |
849 |
> |
|
850 |
|
|
851 |
+ |
|
852 |
|
for (i=0;i<nReadLines;i++){ |
853 |
|
j = i*5; |
854 |
< |
|
854 |
> |
|
855 |
|
// Read next line |
856 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile); |
856 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
857 |
|
linenumber++; |
858 |
< |
if(eof_test == NULL){ |
858 |
> |
if(eam_eof_test == NULL){ |
859 |
|
sprintf( painCave.errMsg, |
860 |
|
"error in reading EAM file %s at line %d\n", |
861 |
|
eamPotFile,linenumber); |
865 |
|
|
866 |
|
// Parse 5 values on each line into array |
867 |
|
// Value 1 |
868 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
868 |
> |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
869 |
|
sprintf( painCave.errMsg, |
870 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
871 |
|
painCave.isFatal = 1; |
872 |
|
simError(); |
873 |
|
} |
874 |
+ |
|
875 |
+ |
myEam_Frhovals[j+0] = atof( the_token ); |
876 |
|
|
843 |
– |
*eam_Frhovals[j+0] = atof( the_token ); |
844 |
– |
|
877 |
|
// Value 2 |
878 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
879 |
|
sprintf( painCave.errMsg, |
881 |
|
painCave.isFatal = 1; |
882 |
|
simError(); |
883 |
|
} |
884 |
< |
|
885 |
< |
*eam_Frhovals[j+1] = atof( the_token ); |
884 |
> |
|
885 |
> |
myEam_Frhovals[j+1] = atof( the_token ); |
886 |
|
|
887 |
|
// Value 3 |
888 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
891 |
|
painCave.isFatal = 1; |
892 |
|
simError(); |
893 |
|
} |
894 |
+ |
|
895 |
+ |
myEam_Frhovals[j+2] = atof( the_token ); |
896 |
|
|
863 |
– |
*eam_Frhovals[j+2] = atof( the_token ); |
864 |
– |
|
897 |
|
// Value 4 |
898 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
899 |
|
sprintf( painCave.errMsg, |
901 |
|
painCave.isFatal = 1; |
902 |
|
simError(); |
903 |
|
} |
872 |
– |
|
873 |
– |
*eam_Frhovals[j+3] = atof( the_token ); |
904 |
|
|
905 |
+ |
myEam_Frhovals[j+3] = atof( the_token ); |
906 |
+ |
|
907 |
|
// Value 5 |
908 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
909 |
|
sprintf( painCave.errMsg, |
911 |
|
painCave.isFatal = 1; |
912 |
|
simError(); |
913 |
|
} |
914 |
+ |
|
915 |
+ |
myEam_Frhovals[j+4] = atof( the_token ); |
916 |
|
|
883 |
– |
*eam_Frhovals[j+4] = atof( the_token ); |
884 |
– |
|
917 |
|
} |
918 |
|
// Parse Z of r vals |
919 |
|
|
920 |
|
// Assume for now that we have a complete number of lines |
921 |
< |
nReadLines = int(info.nr/5); |
921 |
> |
nReadLines = int(info.eam_nr/5); |
922 |
|
|
923 |
|
for (i=0;i<nReadLines;i++){ |
924 |
|
j = i*5; |
925 |
|
|
926 |
|
// Read next line |
927 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile); |
927 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
928 |
|
linenumber++; |
929 |
< |
if(eof_test == NULL){ |
929 |
> |
if(eam_eof_test == NULL){ |
930 |
|
sprintf( painCave.errMsg, |
931 |
|
"error in reading EAM file %s at line %d\n", |
932 |
|
eamPotFile,linenumber); |
936 |
|
|
937 |
|
// Parse 5 values on each line into array |
938 |
|
// Value 1 |
939 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
939 |
> |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
940 |
|
sprintf( painCave.errMsg, |
941 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
942 |
|
painCave.isFatal = 1; |
943 |
|
simError(); |
944 |
|
} |
945 |
|
|
946 |
< |
*eam_rvals[j+0] = atof( the_token ); |
946 |
> |
myEam_rvals[j+0] = atof( the_token ); |
947 |
|
|
948 |
|
// Value 2 |
949 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
953 |
|
simError(); |
954 |
|
} |
955 |
|
|
956 |
< |
*eam_rvals[j+1] = atof( the_token ); |
956 |
> |
myEam_rvals[j+1] = atof( the_token ); |
957 |
|
|
958 |
|
// Value 3 |
959 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
963 |
|
simError(); |
964 |
|
} |
965 |
|
|
966 |
< |
*eam_rvals[j+2] = atof( the_token ); |
966 |
> |
myEam_rvals[j+2] = atof( the_token ); |
967 |
|
|
968 |
|
// Value 4 |
969 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
973 |
|
simError(); |
974 |
|
} |
975 |
|
|
976 |
< |
*eam_rvals[j+3] = atof( the_token ); |
976 |
> |
myEam_rvals[j+3] = atof( the_token ); |
977 |
|
|
978 |
|
// Value 5 |
979 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
983 |
|
simError(); |
984 |
|
} |
985 |
|
|
986 |
< |
*eam_rvals[j+4] = atof( the_token ); |
986 |
> |
myEam_rvals[j+4] = atof( the_token ); |
987 |
|
|
988 |
|
} |
989 |
|
// Parse rho of r vals |
994 |
|
j = i*5; |
995 |
|
|
996 |
|
// Read next line |
997 |
< |
eof_test = fgets(read_buffer, sizeof(read_buffer),eamFile); |
997 |
> |
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
998 |
|
linenumber++; |
999 |
< |
if(eof_test == NULL){ |
999 |
> |
if(eam_eof_test == NULL){ |
1000 |
|
sprintf( painCave.errMsg, |
1001 |
|
"error in reading EAM file %s at line %d\n", |
1002 |
|
eamPotFile,linenumber); |
1006 |
|
|
1007 |
|
// Parse 5 values on each line into array |
1008 |
|
// Value 1 |
1009 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
1009 |
> |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1010 |
|
sprintf( painCave.errMsg, |
1011 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1012 |
|
painCave.isFatal = 1; |
1013 |
|
simError(); |
1014 |
|
} |
1015 |
|
|
1016 |
< |
*eam_rhovals[j+0] = atof( the_token ); |
1016 |
> |
myEam_rhovals[j+0] = atof( the_token ); |
1017 |
|
|
1018 |
|
// Value 2 |
1019 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
1019 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1020 |
|
sprintf( painCave.errMsg, |
1021 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1022 |
|
painCave.isFatal = 1; |
1023 |
|
simError(); |
1024 |
|
} |
1025 |
|
|
1026 |
< |
*eam_rhovals[j+1] = atof( the_token ); |
1026 |
> |
myEam_rhovals[j+1] = atof( the_token ); |
1027 |
|
|
1028 |
|
// Value 3 |
1029 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
1029 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1030 |
|
sprintf( painCave.errMsg, |
1031 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1032 |
|
painCave.isFatal = 1; |
1033 |
|
simError(); |
1034 |
|
} |
1035 |
|
|
1036 |
< |
*eam_rhovals[j+2] = atof( the_token ); |
1036 |
> |
myEam_rhovals[j+2] = atof( the_token ); |
1037 |
|
|
1038 |
|
// Value 4 |
1039 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
1039 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1040 |
|
sprintf( painCave.errMsg, |
1041 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1042 |
|
painCave.isFatal = 1; |
1043 |
|
simError(); |
1044 |
|
} |
1045 |
|
|
1046 |
< |
*eam_rhovals[j+3] = atof( the_token ); |
1046 |
> |
myEam_rhovals[j+3] = atof( the_token ); |
1047 |
|
|
1048 |
|
// Value 5 |
1049 |
< |
if ( (the_token = strtok( read_buffer, " \n\t,;")) == NULL){ |
1049 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1050 |
|
sprintf( painCave.errMsg, |
1051 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1052 |
|
painCave.isFatal = 1; |
1053 |
|
simError(); |
1054 |
|
} |
1055 |
|
|
1056 |
< |
*eam_rhovals[j+4] = atof( the_token ); |
1057 |
< |
|
1056 |
> |
myEam_rhovals[j+4] = atof( the_token ); |
1057 |
> |
|
1058 |
|
} |
1059 |
+ |
*eam_rvals = myEam_rvals; |
1060 |
+ |
*eam_rhovals = myEam_rhovals; |
1061 |
+ |
*eam_Frhovals = myEam_Frhovals; |
1062 |
|
|
1063 |
|
fclose(eamFile); |
1064 |
|
return 0; |