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Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug

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convert bigint values for bonds/angles/dihedrals/impropers to doubles
This commit is contained in:
sjplimp
2017-05-18 13:08:42 -06:00
committed by GitHub
parent 6ac9b7a1b0 34dbf6b225
commit 9db9fc9de3
1 changed files with 16 additions and 5 deletions
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21
src/thermo.cpp
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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 "
@ -1369,11 +1385,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"ylat") == 0) compute_ylat();
else if (strcmp(word,"zlat") == 0) compute_zlat();
else if (strcmp(word,"bonds") == 0) compute_bonds();
else if (strcmp(word,"angles") == 0) compute_angles();
else if (strcmp(word,"dihedrals") == 0) compute_dihedrals();
else if (strcmp(word,"impropers") == 0) compute_impropers();
else if (strcmp(word,"pxx") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "