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relax a requirement

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relax requirement that all labels for all interactions must be defined
This commit is contained in:
jrgissing
2021-03-20 22:58:52 -04:00
parent ffa46ad951
commit e21c63192a
6 changed files with 98 additions and 60 deletions
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31
src/label_map.cpp
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@ -241,24 +241,25 @@ int LabelMap::search(std::string mylabel, std::vector<std::string> labels, int n
check if all types have been assigned a type label
------------------------------------------------------------------------- */
int LabelMap::is_complete()
int LabelMap::is_complete(int mode)
{
if (mode == Atom::ATOM)
for (int i = 0; i < natomtypes; i++)
if (typelabel[i].empty()) return 0;
if (force->bond)
if (force->bond && mode == Atom::BOND)
for (int i = 0; i < nbondtypes; i++)
if (btypelabel[i].empty()) return 0;
if (force->angle)
if (force->angle && mode == Atom::ANGLE)
for (int i = 0; i < nangletypes; i++)
if (atypelabel[i].empty()) return 0;
if (force->dihedral)
if (force->dihedral && mode == Atom::DIHEDRAL)
for (int i = 0; i < ndihedraltypes; i++)
if (dtypelabel[i].empty()) return 0;
if (force->improper)
if (force->improper && mode == Atom::IMPROPER)
for (int i = 0; i < nimpropertypes; i++)
if (itypelabel[i].empty()) return 0;
@ -271,35 +272,31 @@ int LabelMap::is_complete()
void LabelMap::write_data(FILE *fp)
{
if (!is_complete()) {
error->warning(FLERR,"Default label map is incomplete. "
"Assign all type labels to write to data file.");
return;
if (is_complete(Atom::ATOM)) {
fmt::print(fp,"\nAtom Type Labels\n\n");
for (int i = 0; i < natomtypes; i++)
fmt::print(fp,"{} {}\n",i+1,typelabel[i]);
}
fmt::print(fp,"\nAtom Type Labels\n\n");
for (int i = 0; i < natomtypes; i++)
fmt::print(fp,"{} {}\n",i+1,typelabel[i]);
if (force->bond) {
if (force->bond && is_complete(Atom::BOND)) {
fmt::print(fp,"\nBond Type Labels\n\n");
for (int i = 0; i < nbondtypes; i++)
fmt::print(fp,"{} {}\n",i+1,btypelabel[i]);
}
if (force->angle) {
if (force->angle && is_complete(Atom::ANGLE)) {
fmt::print(fp,"\nAngle Type Labels\n\n");
for (int i = 0; i < nangletypes; i++)
fmt::print(fp,"{} {}\n",i+1,atypelabel[i]);
}
if (force->dihedral) {
if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
fmt::print(fp,"\nDihedral Type Labels\n\n");
for (int i = 0; i < ndihedraltypes; i++)
fmt::print(fp,"{} {}\n",i+1,dtypelabel[i]);
}
if (force->improper) {
if (force->improper && is_complete(Atom::IMPROPER)) {
fmt::print(fp,"\nImproper Type Labels\n\n");
for (int i = 0; i < nimpropertypes; i++)
fmt::print(fp,"{} {}\n",i+1,itypelabel[i]);