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more thorough checking if the reaxff force field is consistent.

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This commit is contained in:
Axel Kohlmeyer
2020-06-07 10:46:35 -04:00
parent 586f2c00b0
commit edc7237f15
1 changed files with 19 additions and 7 deletions
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26
src/USER-REAXC/reaxc_ffield.cpp
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@ -337,6 +337,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
j = atoi(tmp[0]) - 1;
k = atoi(tmp[1]) - 1;
if ((c < 10) || (j < 0) || (k < 0))
control->error_ptr->all(FLERR, "Inconsistent force field file");
if (j < reax->num_atom_types && k < reax->num_atom_types) {
@ -361,6 +363,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
/* line 2 */
fgets(s,MAX_LINE,fp);
c=Tokenize(s,&tmp);
if (c < 8)
control->error_ptr->all(FLERR, "Inconsistent force field file");
val = atof(tmp[0]); reax->tbp[j][k].p_be2 = val;
reax->tbp[k][j].p_be2 = val;
@ -491,6 +495,9 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
j = atoi(tmp[0]) - 1;
k = atoi(tmp[1]) - 1;
if ((c < (lgflag ? 9 : 8)) || (j < 0) || (k < 0))
control->error_ptr->all(FLERR, "Inconsistent force field file");
if (j < reax->num_atom_types && k < reax->num_atom_types) {
val = atof(tmp[2]);
if (val > 0.0) {
@ -528,10 +535,12 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
reax->tbp[k][j].r_pp = val;
}
val = atof(tmp[8]);
if (val >= 0.0) {
reax->tbp[j][k].lgcij = val;
reax->tbp[k][j].lgcij = val;
if (lgflag) {
val = atof(tmp[8]);
if (val >= 0.0) {
reax->tbp[j][k].lgcij = val;
reax->tbp[k][j].lgcij = val;
}
}
}
}
@ -552,6 +561,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
j = atoi(tmp[0]) - 1;
k = atoi(tmp[1]) - 1;
m = atoi(tmp[2]) - 1;
if ((c < 10) || (j < 0) || (k < 0) || (m < 0))
control->error_ptr->all(FLERR, "Inconsistent force field file");
if (j < reax->num_atom_types && k < reax->num_atom_types &&
m < reax->num_atom_types) {
@ -611,6 +622,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
k = atoi(tmp[1]) - 1;
m = atoi(tmp[2]) - 1;
n = atoi(tmp[3]) - 1;
if ((c < 9) || (k < 0) || (m < 0))
control->error_ptr->all(FLERR, "Inconsistent force field file");
if (j >= 0 && n >= 0) { // this means the entry is not in compact form
if (j < reax->num_atom_types && k < reax->num_atom_types &&
@ -667,8 +680,6 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
}
}
/* next line is number of hydrogen bond params and some comments */
fgets( s, MAX_LINE, fp );
c = Tokenize( s, &tmp );
@ -686,7 +697,8 @@ char Read_Force_Field( FILE *fp, reax_interaction *reax,
j = atoi(tmp[0]) - 1;
k = atoi(tmp[1]) - 1;
m = atoi(tmp[2]) - 1;
if ((c < 7) || (j < 0) || (k < 0) || (m < 0))
control->error_ptr->all(FLERR, "Inconsistent force field file");
if (j < reax->num_atom_types && m < reax->num_atom_types) {
val = atof(tmp[3]);