42 |
|
// 1 -> in MPI: tells nodes to stop listening |
43 |
|
} atomStruct; |
44 |
|
|
45 |
< |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info, char *eamPotFile ); |
46 |
< |
int parseEAM( atomStruct &info, char *eamPotFile, double **eam_rvals, |
45 |
> |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info, string eamPotFile ); |
46 |
> |
int parseEAM( atomStruct &info, string eamPotFile, double **eam_rvals, |
47 |
|
double **eam_rhovals, double **eam_Frhovals); |
48 |
|
#ifdef IS_MPI |
49 |
|
|
207 |
|
|
208 |
|
if (!the_variant.empty()) { |
209 |
|
has_variant = 1; |
210 |
< |
fileName += "." + the_variant + ".frc"; |
210 |
> |
fileName += "." + the_variant; |
211 |
|
|
212 |
|
sprintf( painCave.errMsg, |
213 |
|
"Using %s variant of EAM force field.\n", |
217 |
|
simError(); |
218 |
|
} |
219 |
|
|
220 |
+ |
fileName += ".frc"; |
221 |
+ |
|
222 |
|
//fprintf( stderr,"Trying to open %s\n", fileName ); |
223 |
|
|
224 |
|
// attempt to open the file in the current directory first. |
316 |
|
double *eam_rvals; // Z of r values |
317 |
|
double *eam_rhovals; // rho of r values |
318 |
|
double *eam_Frhovals; // F of rho values |
319 |
< |
char eamPotFile[1000]; |
319 |
> |
string eamPotFile; |
320 |
|
|
321 |
|
|
322 |
|
|
632 |
|
|
633 |
|
|
634 |
|
|
635 |
< |
int EAM_NS::parseAtom( char *lineBuffer, int lineNum, atomStruct &info, char *eamPotFile ){ |
635 |
> |
int EAM_NS::parseAtom( char *lineBuffer, int lineNum, atomStruct &info, string eamPotFile ){ |
636 |
|
|
637 |
|
char* the_token; |
638 |
|
|
656 |
|
painCave.isFatal = 1; |
657 |
|
simError(); |
658 |
|
} |
659 |
< |
|
660 |
< |
strcpy( eamPotFile, the_token ); |
659 |
> |
|
660 |
> |
eamPotFile = the_token; |
661 |
> |
|
662 |
|
return 1; |
663 |
|
} |
664 |
|
else return 0; |
665 |
|
} |
666 |
|
|
667 |
< |
int EAM_NS::parseEAM(atomStruct &info, char *eamPotFile, |
667 |
> |
int EAM_NS::parseEAM(atomStruct &info, string eamPotFile, |
668 |
|
double **eam_rvals, |
669 |
|
double **eam_rhovals, |
670 |
|
double **eam_Frhovals){ |
672 |
|
double* myEam_rhovals; |
673 |
|
double* myEam_Frhovals; |
674 |
|
|
672 |
– |
char* ffPath_env = "FORCE_PARAM_PATH"; |
673 |
– |
char* ffPath; |
675 |
|
char* the_token; |
676 |
|
char* eam_eof_test; |
677 |
|
FILE *eamFile; |
678 |
|
const int BUFFERSIZE = 3000; |
679 |
|
|
680 |
< |
char temp[200]; |
680 |
> |
string tempString; |
681 |
|
int linenumber; |
682 |
|
int nReadLines; |
683 |
|
char eam_read_buffer[BUFFERSIZE]; |
684 |
|
|
684 |
– |
|
685 |
|
int i,j; |
686 |
|
|
687 |
|
linenumber = 0; |
688 |
|
|
689 |
|
// Open eam file |
690 |
< |
eamFile = fopen( eamPotFile, "r" ); |
691 |
< |
|
690 |
> |
eamFile = fopen( eamPotFile.c_str(), "r" ); |
691 |
|
|
692 |
|
if( eamFile == NULL ){ |
693 |
|
|
694 |
|
// next see if the force path enviorment variable is set |
695 |
|
|
696 |
< |
ffPath = getenv( ffPath_env ); |
697 |
< |
if( ffPath == NULL ) { |
699 |
< |
STR_DEFINE(ffPath, FRC_PATH ); |
700 |
< |
} |
696 |
> |
tempString = ffPath + "/" + eamPotFile; |
697 |
> |
eamPotFile = tempString; |
698 |
|
|
699 |
+ |
eamFile = fopen( eamPotFile.c_str(), "r" ); |
700 |
|
|
703 |
– |
strcpy( temp, ffPath ); |
704 |
– |
strcat( temp, "/" ); |
705 |
– |
strcat( temp, eamPotFile ); |
706 |
– |
strcpy( eamPotFile, temp ); |
707 |
– |
|
708 |
– |
eamFile = fopen( eamPotFile, "r" ); |
709 |
– |
|
710 |
– |
|
711 |
– |
|
701 |
|
if( eamFile == NULL ){ |
702 |
|
|
703 |
|
sprintf( painCave.errMsg, |
704 |
|
"Error opening the EAM force parameter file: %s\n" |
705 |
|
"Have you tried setting the FORCE_PARAM_PATH environment " |
706 |
|
"variable?\n", |
707 |
< |
eamPotFile ); |
707 |
> |
eamPotFile.c_str() ); |
708 |
|
painCave.isFatal = 1; |
709 |
|
simError(); |
710 |
|
} |
715 |
|
linenumber++; |
716 |
|
if(eam_eof_test == NULL){ |
717 |
|
sprintf( painCave.errMsg, |
718 |
< |
"error in reading commment in %s\n", eamPotFile); |
718 |
> |
"error in reading commment in %s\n", eamPotFile.c_str()); |
719 |
|
painCave.isFatal = 1; |
720 |
|
simError(); |
721 |
|
} |
727 |
|
linenumber++; |
728 |
|
if(eam_eof_test == NULL){ |
729 |
|
sprintf( painCave.errMsg, |
730 |
< |
"error in reading Identifier line in %s\n", eamPotFile); |
730 |
> |
"error in reading Identifier line in %s\n", eamPotFile.c_str()); |
731 |
|
painCave.isFatal = 1; |
732 |
|
simError(); |
733 |
|
} |
737 |
|
|
738 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
739 |
|
sprintf( painCave.errMsg, |
740 |
< |
"Error parsing EAM ident line in %s\n", eamPotFile ); |
740 |
> |
"Error parsing EAM ident line in %s\n", eamPotFile.c_str() ); |
741 |
|
painCave.isFatal = 1; |
742 |
|
simError(); |
743 |
|
} |
746 |
|
|
747 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
748 |
|
sprintf( painCave.errMsg, |
749 |
< |
"Error parsing EAM mass in %s\n", eamPotFile ); |
749 |
> |
"Error parsing EAM mass in %s\n", eamPotFile.c_str() ); |
750 |
|
painCave.isFatal = 1; |
751 |
|
simError(); |
752 |
|
} |
754 |
|
|
755 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
756 |
|
sprintf( painCave.errMsg, |
757 |
< |
"Error parsing EAM Lattice Constant %s\n", eamPotFile ); |
757 |
> |
"Error parsing EAM Lattice Constant %s\n", eamPotFile.c_str() ); |
758 |
|
painCave.isFatal = 1; |
759 |
|
simError(); |
760 |
|
} |
764 |
|
eam_eof_test = fgets(eam_read_buffer, sizeof(eam_read_buffer),eamFile); |
765 |
|
if(eam_eof_test == NULL){ |
766 |
|
sprintf( painCave.errMsg, |
767 |
< |
"error in reading number of points line in %s\n", eamPotFile); |
767 |
> |
"error in reading number of points line in %s\n", |
768 |
> |
eamPotFile.c_str()); |
769 |
|
painCave.isFatal = 1; |
770 |
|
simError(); |
771 |
|
} |
772 |
|
|
773 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
774 |
|
sprintf( painCave.errMsg, |
775 |
< |
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
775 |
> |
"Error parseing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
776 |
|
painCave.isFatal = 1; |
777 |
|
simError(); |
778 |
|
} |
781 |
|
|
782 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
783 |
|
sprintf( painCave.errMsg, |
784 |
< |
"Error parsing EAM drho in %s\n", eamPotFile ); |
784 |
> |
"Error parsing EAM drho in %s\n", eamPotFile.c_str() ); |
785 |
|
painCave.isFatal = 1; |
786 |
|
simError(); |
787 |
|
} |
789 |
|
|
790 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
791 |
|
sprintf( painCave.errMsg, |
792 |
< |
"Error parsing EAM # r in %s\n", eamPotFile ); |
792 |
> |
"Error parsing EAM # r in %s\n", eamPotFile.c_str() ); |
793 |
|
painCave.isFatal = 1; |
794 |
|
simError(); |
795 |
|
} |
797 |
|
|
798 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
799 |
|
sprintf( painCave.errMsg, |
800 |
< |
"Error parsing EAM dr in %s\n", eamPotFile ); |
800 |
> |
"Error parsing EAM dr in %s\n", eamPotFile.c_str() ); |
801 |
|
painCave.isFatal = 1; |
802 |
|
simError(); |
803 |
|
} |
805 |
|
|
806 |
|
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
807 |
|
sprintf( painCave.errMsg, |
808 |
< |
"Error parsing EAM rcut in %s\n", eamPotFile ); |
808 |
> |
"Error parsing EAM rcut in %s\n", eamPotFile.c_str() ); |
809 |
|
painCave.isFatal = 1; |
810 |
|
simError(); |
811 |
|
} |
837 |
|
if(eam_eof_test == NULL){ |
838 |
|
sprintf( painCave.errMsg, |
839 |
|
"error in reading EAM file %s at line %d\n", |
840 |
< |
eamPotFile,linenumber); |
840 |
> |
eamPotFile.c_str(), linenumber); |
841 |
|
painCave.isFatal = 1; |
842 |
|
simError(); |
843 |
|
} |
846 |
|
// Value 1 |
847 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
848 |
|
sprintf( painCave.errMsg, |
849 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
849 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
850 |
|
painCave.isFatal = 1; |
851 |
|
simError(); |
852 |
|
} |
856 |
|
// Value 2 |
857 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
858 |
|
sprintf( painCave.errMsg, |
859 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
859 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
860 |
|
painCave.isFatal = 1; |
861 |
|
simError(); |
862 |
|
} |
866 |
|
// Value 3 |
867 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
868 |
|
sprintf( painCave.errMsg, |
869 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
869 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
870 |
|
painCave.isFatal = 1; |
871 |
|
simError(); |
872 |
|
} |
876 |
|
// Value 4 |
877 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
878 |
|
sprintf( painCave.errMsg, |
879 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
879 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
880 |
|
painCave.isFatal = 1; |
881 |
|
simError(); |
882 |
|
} |
886 |
|
// Value 5 |
887 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
888 |
|
sprintf( painCave.errMsg, |
889 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
889 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
890 |
|
painCave.isFatal = 1; |
891 |
|
simError(); |
892 |
|
} |
908 |
|
if(eam_eof_test == NULL){ |
909 |
|
sprintf( painCave.errMsg, |
910 |
|
"error in reading EAM file %s at line %d\n", |
911 |
< |
eamPotFile,linenumber); |
911 |
> |
eamPotFile.c_str(), linenumber); |
912 |
|
painCave.isFatal = 1; |
913 |
|
simError(); |
914 |
|
} |
917 |
|
// Value 1 |
918 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
919 |
|
sprintf( painCave.errMsg, |
920 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
920 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
921 |
|
painCave.isFatal = 1; |
922 |
|
simError(); |
923 |
|
} |
927 |
|
// Value 2 |
928 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
929 |
|
sprintf( painCave.errMsg, |
930 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
930 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
931 |
|
painCave.isFatal = 1; |
932 |
|
simError(); |
933 |
|
} |
937 |
|
// Value 3 |
938 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
939 |
|
sprintf( painCave.errMsg, |
940 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
940 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
941 |
|
painCave.isFatal = 1; |
942 |
|
simError(); |
943 |
|
} |
947 |
|
// Value 4 |
948 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
949 |
|
sprintf( painCave.errMsg, |
950 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
950 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
951 |
|
painCave.isFatal = 1; |
952 |
|
simError(); |
953 |
|
} |
957 |
|
// Value 5 |
958 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
959 |
|
sprintf( painCave.errMsg, |
960 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
960 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
961 |
|
painCave.isFatal = 1; |
962 |
|
simError(); |
963 |
|
} |
978 |
|
if(eam_eof_test == NULL){ |
979 |
|
sprintf( painCave.errMsg, |
980 |
|
"error in reading EAM file %s at line %d\n", |
981 |
< |
eamPotFile,linenumber); |
981 |
> |
eamPotFile.c_str(), linenumber); |
982 |
|
painCave.isFatal = 1; |
983 |
|
simError(); |
984 |
|
} |
987 |
|
// Value 1 |
988 |
|
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
989 |
|
sprintf( painCave.errMsg, |
990 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
990 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
991 |
|
painCave.isFatal = 1; |
992 |
|
simError(); |
993 |
|
} |
997 |
|
// Value 2 |
998 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
999 |
|
sprintf( painCave.errMsg, |
1000 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
1000 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
1001 |
|
painCave.isFatal = 1; |
1002 |
|
simError(); |
1003 |
|
} |
1007 |
|
// Value 3 |
1008 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1009 |
|
sprintf( painCave.errMsg, |
1010 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
1010 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
1011 |
|
painCave.isFatal = 1; |
1012 |
|
simError(); |
1013 |
|
} |
1017 |
|
// Value 4 |
1018 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1019 |
|
sprintf( painCave.errMsg, |
1020 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
1020 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
1021 |
|
painCave.isFatal = 1; |
1022 |
|
simError(); |
1023 |
|
} |
1027 |
|
// Value 5 |
1028 |
|
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1029 |
|
sprintf( painCave.errMsg, |
1030 |
< |
"Error parsing EAM nrho: line in %s\n", eamPotFile ); |
1030 |
> |
"Error parsing EAM nrho: line in %s\n", eamPotFile.c_str() ); |
1031 |
|
painCave.isFatal = 1; |
1032 |
|
simError(); |
1033 |
|
} |