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implement "labelmap write" command

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 19:52:07 -04:00
parent bb45137b1a
commit 7ecfb77e8d
3 changed files with 64 additions and 3 deletions
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49
src/label_map.cpp
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@ -123,9 +123,13 @@ void LabelMap::modify_lmap(int narg, char **arg)
labels = &itypelabel;
labels_map = &itypelabel_map;
} else if (tlabel == "clear") {
if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap command");
if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap clear command");
reset_type_labels();
return;
} else if (tlabel == "write") {
if (narg != 2) error->all(FLERR, "Incorrect number of arguments for labelmap write command");
write_map(arg[1]);
return;
} else
error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
@ -441,3 +445,46 @@ int LabelMap::read_int(FILE *fp)
MPI_Bcast(&value, 1, MPI_INT, 0, world);
return value;
}
/* ----------------------------------------------------------------------
write out all current label map values as labelmap commands
------------------------------------------------------------------------- */
void LabelMap::write_map(const std::string &filename)
{
if (comm->me == 0) {
FILE *fp = fopen(filename.c_str(), "w");
if (!fp) error->one(FLERR, "Cannot open label map file {}: {}", filename, utils::getsyserror());
if (typelabel_map.size() > 0) {
fputs("labelmap atom", fp);
for (int i = 0; i < natomtypes; ++i)
if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
fputc('\n', fp);
}
if (btypelabel_map.size() > 0) {
fputs("labelmap bond", fp);
for (int i = 0; i < nbondtypes; ++i)
if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
fputc('\n', fp);
}
if (atypelabel_map.size() > 0) {
fputs("labelmap angle", fp);
for (int i = 0; i < nangletypes; ++i)
if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
fputc('\n', fp);
}
if (dtypelabel_map.size() > 0) {
fputs("labelmap dihedral", fp);
for (int i = 0; i < ndihedraltypes; ++i)
if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
fputc('\n', fp);
}
if (itypelabel_map.size() > 0) {
fputs("labelmap improper", fp);
for (int i = 0; i < nimpropertypes; ++i)
if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
fputc('\n', fp);
}
fclose(fp);
}
}