convert bigint values for bonds/angles/dihedrals/impropers to doubles when evaluating those keywords in variable expressions

This commit is contained in:
Axel Kohlmeyer
2017-05-18 12:41:48 -04:00
parent cb3344a337
commit 26d71b66e4

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@ -1145,6 +1145,22 @@ int Thermo::evaluate_keyword(char *word, double *answer)
compute_atoms();
dvalue = bivalue;
} else if (strcmp(word,"bonds") == 0) {
compute_bonds();
dvalue = bivalue;
} else if (strcmp(word,"angles") == 0) {
compute_angles();
dvalue = bivalue;
} else if (strcmp(word,"dihedrals") == 0) {
compute_dihedrals();
dvalue = bivalue;
} else if (strcmp(word,"impropers") == 0) {
compute_impropers();
dvalue = bivalue;
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "