262 |
|
#ifdef IS_MPI |
263 |
|
} |
264 |
|
#endif // is_mpi |
265 |
+ |
} |
266 |
+ |
|
267 |
+ |
|
268 |
+ |
void EAM_FF::calcRcut( void ){ |
269 |
+ |
double tempEamRcut; |
270 |
+ |
|
271 |
+ |
entry_plug->setRcut(eamRcut); |
272 |
|
} |
273 |
|
|
274 |
+ |
|
275 |
|
void EAM_FF::initForceField( int ljMixRule ){ |
268 |
– |
|
276 |
|
initFortran( ljMixRule, 0 ); |
277 |
|
} |
278 |
|
|
291 |
|
#endif // is_mpi |
292 |
|
} |
293 |
|
|
294 |
+ |
|
295 |
|
void EAM_FF::readParams( void ){ |
296 |
|
|
297 |
|
atomStruct info; |
485 |
|
|
486 |
|
if( currentAtomType->name[0] != '\0' ){ |
487 |
|
isError = 0; |
488 |
+ |
cerr << "Calling newEAMtype for type "<<currentAtomType->eam_ident <<"\n"; |
489 |
|
newEAMtype( &(currentAtomType->lattice_constant), |
490 |
|
&(currentAtomType->eam_nrho), |
491 |
|
&(currentAtomType->eam_drho), |
497 |
|
currentAtomType->eam_Frhovals, |
498 |
|
&(currentAtomType->eam_ident), |
499 |
|
&isError); |
500 |
+ |
cerr << "Returned from newEAMtype\n"; |
501 |
|
if( isError ){ |
502 |
|
sprintf( painCave.errMsg, |
503 |
|
"Error initializing the \"%s\" atom type in fortran EAM\n", |
517 |
|
MPIcheckPoint(); |
518 |
|
#endif // is_mpi |
519 |
|
|
520 |
+ |
cerr << "Done sending eamtypes to fortran\n"; |
521 |
+ |
|
522 |
|
} |
523 |
|
|
524 |
|
|
673 |
|
double **eam_rvals, |
674 |
|
double **eam_rhovals, |
675 |
|
double **eam_Frhovals){ |
676 |
< |
|
676 |
> |
double* myEam_rvals; |
677 |
> |
double* myEam_rhovals; |
678 |
> |
double* myEam_Frhovals; |
679 |
> |
|
680 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
681 |
|
char* ffPath; |
682 |
|
char* the_token; |
683 |
|
char* eam_eof_test; |
684 |
|
FILE *eamFile; |
685 |
< |
const int BUFFERSIZE = 2000; |
685 |
> |
const int BUFFERSIZE = 3000; |
686 |
|
|
687 |
|
char temp[200]; |
688 |
|
int linenumber; |
689 |
|
int nReadLines; |
690 |
|
char eam_read_buffer[BUFFERSIZE]; |
691 |
|
|
692 |
+ |
|
693 |
|
int i,j; |
694 |
|
|
695 |
|
linenumber = 0; |
830 |
|
info.eam_rcut = atof( the_token); |
831 |
|
|
832 |
|
|
833 |
+ |
|
834 |
+ |
|
835 |
+ |
|
836 |
|
// Ok now we have to allocate point arrays and read in number of points |
837 |
|
// Index the arrays for fortran, starting at 1 |
838 |
< |
*eam_Frhovals = new double[info.eam_nrho]; |
839 |
< |
*eam_rvals = new double[info.eam_nr]; |
840 |
< |
*eam_rhovals = new double[info.eam_nr]; |
838 |
> |
myEam_Frhovals = new double[info.eam_nrho]; |
839 |
> |
myEam_rvals = new double[info.eam_nr]; |
840 |
> |
myEam_rhovals = new double[info.eam_nr]; |
841 |
|
|
842 |
|
// Parse F of rho vals. |
843 |
|
|
844 |
|
// Assume for now that we have a complete number of lines |
845 |
|
nReadLines = int(info.eam_nrho/5); |
846 |
+ |
|
847 |
|
|
848 |
+ |
|
849 |
|
for (i=0;i<nReadLines;i++){ |
850 |
|
j = i*5; |
851 |
< |
|
851 |
> |
|
852 |
|
// Read next line |
853 |
|
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
854 |
|
linenumber++; |
868 |
|
painCave.isFatal = 1; |
869 |
|
simError(); |
870 |
|
} |
871 |
< |
|
872 |
< |
*eam_Frhovals[j+0] = atof( the_token ); |
871 |
> |
|
872 |
> |
myEam_Frhovals[j+0] = atof( the_token ); |
873 |
|
|
874 |
|
// Value 2 |
875 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
878 |
|
painCave.isFatal = 1; |
879 |
|
simError(); |
880 |
|
} |
881 |
< |
|
882 |
< |
*eam_Frhovals[j+1] = atof( the_token ); |
881 |
> |
|
882 |
> |
myEam_Frhovals[j+1] = atof( the_token ); |
883 |
|
|
884 |
|
// Value 3 |
885 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
888 |
|
painCave.isFatal = 1; |
889 |
|
simError(); |
890 |
|
} |
891 |
+ |
|
892 |
+ |
myEam_Frhovals[j+2] = atof( the_token ); |
893 |
|
|
871 |
– |
*eam_Frhovals[j+2] = atof( the_token ); |
872 |
– |
|
894 |
|
// Value 4 |
895 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
896 |
|
sprintf( painCave.errMsg, |
898 |
|
painCave.isFatal = 1; |
899 |
|
simError(); |
900 |
|
} |
880 |
– |
|
881 |
– |
*eam_Frhovals[j+3] = atof( the_token ); |
901 |
|
|
902 |
+ |
myEam_Frhovals[j+3] = atof( the_token ); |
903 |
+ |
|
904 |
|
// Value 5 |
905 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
906 |
|
sprintf( painCave.errMsg, |
908 |
|
painCave.isFatal = 1; |
909 |
|
simError(); |
910 |
|
} |
911 |
+ |
|
912 |
+ |
myEam_Frhovals[j+4] = atof( the_token ); |
913 |
|
|
891 |
– |
*eam_Frhovals[j+4] = atof( the_token ); |
892 |
– |
|
914 |
|
} |
915 |
|
// Parse Z of r vals |
916 |
|
|
940 |
|
simError(); |
941 |
|
} |
942 |
|
|
943 |
< |
*eam_rvals[j+0] = atof( the_token ); |
943 |
> |
myEam_rvals[j+0] = atof( the_token ); |
944 |
|
|
945 |
|
// Value 2 |
946 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
950 |
|
simError(); |
951 |
|
} |
952 |
|
|
953 |
< |
*eam_rvals[j+1] = atof( the_token ); |
953 |
> |
myEam_rvals[j+1] = atof( the_token ); |
954 |
|
|
955 |
|
// Value 3 |
956 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
960 |
|
simError(); |
961 |
|
} |
962 |
|
|
963 |
< |
*eam_rvals[j+2] = atof( the_token ); |
963 |
> |
myEam_rvals[j+2] = atof( the_token ); |
964 |
|
|
965 |
|
// Value 4 |
966 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
970 |
|
simError(); |
971 |
|
} |
972 |
|
|
973 |
< |
*eam_rvals[j+3] = atof( the_token ); |
973 |
> |
myEam_rvals[j+3] = atof( the_token ); |
974 |
|
|
975 |
|
// Value 5 |
976 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
980 |
|
simError(); |
981 |
|
} |
982 |
|
|
983 |
< |
*eam_rvals[j+4] = atof( the_token ); |
983 |
> |
myEam_rvals[j+4] = atof( the_token ); |
984 |
|
|
985 |
|
} |
986 |
|
// Parse rho of r vals |
1010 |
|
simError(); |
1011 |
|
} |
1012 |
|
|
1013 |
< |
*eam_rhovals[j+0] = atof( the_token ); |
1013 |
> |
myEam_rhovals[j+0] = atof( the_token ); |
1014 |
|
|
1015 |
|
// Value 2 |
1016 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1020 |
|
simError(); |
1021 |
|
} |
1022 |
|
|
1023 |
< |
*eam_rhovals[j+1] = atof( the_token ); |
1023 |
> |
myEam_rhovals[j+1] = atof( the_token ); |
1024 |
|
|
1025 |
|
// Value 3 |
1026 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1030 |
|
simError(); |
1031 |
|
} |
1032 |
|
|
1033 |
< |
*eam_rhovals[j+2] = atof( the_token ); |
1033 |
> |
myEam_rhovals[j+2] = atof( the_token ); |
1034 |
|
|
1035 |
|
// Value 4 |
1036 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1040 |
|
simError(); |
1041 |
|
} |
1042 |
|
|
1043 |
< |
*eam_rhovals[j+3] = atof( the_token ); |
1043 |
> |
myEam_rhovals[j+3] = atof( the_token ); |
1044 |
|
|
1045 |
|
// Value 5 |
1046 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1050 |
|
simError(); |
1051 |
|
} |
1052 |
|
|
1053 |
< |
*eam_rhovals[j+4] = atof( the_token ); |
1053 |
> |
myEam_rhovals[j+4] = atof( the_token ); |
1054 |
|
|
1055 |
|
} |
1056 |
+ |
*eam_rvals = myEam_rvals; |
1057 |
+ |
*eam_rhovals = myEam_rhovals; |
1058 |
+ |
*eam_Frhovals = myEam_Frhovals; |
1059 |
|
|
1060 |
|
fclose(eamFile); |
1061 |
|
return 0; |