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direct support for coeff commands

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pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
This commit is contained in:
Jacob Gissinger
2021-01-25 20:08:25 -05:00
parent c7215b54be
commit 5d2e3b3ecb
6 changed files with 80 additions and 23 deletions
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10
src/variable.cpp
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@ -4541,19 +4541,19 @@ int Variable::labelmap_function(char *word, char *contents, Tree **tree,
std::string typestr = contents;
if (strcmp(word,"label") == 0) {
value = atom->lmap->find(typestr,atom->lmap->typelabel,atom->ntypes);
value = atom->lmap->find(typestr,atom->lmap->ATOM);
} else if (strcmp(word,"blabel") == 0) {
value = atom->lmap->find(typestr,atom->lmap->btypelabel,atom->nbondtypes);
value = atom->lmap->find(typestr,atom->lmap->BOND);
} else if (strcmp(word,"alabel") == 0) {
value = atom->lmap->find(typestr,atom->lmap->atypelabel,atom->nangletypes);
value = atom->lmap->find(typestr,atom->lmap->ANGLE);
} else if (strcmp(word,"dlabel") == 0) {
value = atom->lmap->find(typestr,atom->lmap->dtypelabel,atom->ndihedraltypes);
value = atom->lmap->find(typestr,atom->lmap->DIHEDRAL);
} else if (strcmp(word,"ilabel") == 0) {
value = atom->lmap->find(typestr,atom->lmap->itypelabel,atom->nimpropertypes);
value = atom->lmap->find(typestr,atom->lmap->IMPROPER);
}
if (value == -1)