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add more thorough checks on parsing reaxff force field and signal when the lgvdw setting is correct.

This commit is contained in:
Axel Kohlmeyer 2018-06-20 15:47:32 -04:00
parent 7d3a549de9
commit 47482afbc1
1 changed files with 29 additions and 3 deletions
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32
src/USER-REAXC/reaxc_ffield.cpp
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@ -157,6 +157,18 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
fgets( s, MAX_LINE, fp );
c = Tokenize( s, &tmp );
/* Sanity checks */
if (c == 2 && !lgflag) {
if (me == 0)
fprintf(stderr, "Force field file requires using 'lgvdw yes'\n");
MPI_Abort( comm, FILE_NOT_FOUND );
}
if (c < 9) {
if (me == 0)
fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
MPI_Abort( comm, FILE_NOT_FOUND );
}
for( j = 0; j < (int)(strlen(tmp[0])); ++j )
reax->sbp[i].name[j] = toupper( tmp[0][j] );
@ -174,6 +186,13 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
fgets( s, MAX_LINE, fp );
c = Tokenize( s, &tmp );
/* Sanity check */
if (c < 8) {
if (me == 0)
fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
MPI_Abort( comm, FILE_NOT_FOUND );
}
val = atof(tmp[0]); reax->sbp[i].alpha = val;
val = atof(tmp[1]); reax->sbp[i].gamma_w = val;
val = atof(tmp[2]); reax->sbp[i].valency_boc= val;
@ -187,6 +206,13 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
fgets( s, MAX_LINE, fp );
c = Tokenize( s, &tmp );
/* Sanity check */
if (c < 8) {
if (me == 0)
fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
MPI_Abort( comm, FILE_NOT_FOUND );
}
val = atof(tmp[0]); reax->sbp[i].r_pi_pi = val;
val = atof(tmp[1]); reax->sbp[i].p_lp2 = val;
val = atof(tmp[2]);
@ -201,7 +227,7 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
c = Tokenize( s, &tmp );
/* Sanity check */
if (c < 3) {
if (c < 8) {
if (me == 0)
fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
MPI_Abort( comm, FILE_NOT_FOUND );
@ -222,9 +248,9 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
c = Tokenize( s, &tmp );
/* Sanity check */
if (c > 3) {
if (c > 2) {
if (me == 0)
fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
fprintf(stderr, "Force field file incompatible with 'lgvdw yes'\n");
MPI_Abort( comm, FILE_NOT_FOUND );
}