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add "labelmap clear" command, update docs

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 12:38:07 -04:00
parent 849b41f67a
commit fa1584cc17
4 changed files with 42 additions and 17 deletions
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26
src/label_map.cpp
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@ -33,7 +33,7 @@ LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nanglety
{
lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper =
nullptr;
allocate_type_labels();
reset_type_labels();
}
/* ---------------------------------------------------------------------- */
@ -48,40 +48,45 @@ LabelMap::~LabelMap()
}
/* ----------------------------------------------------------------------
allocate character-based type arrays (labels) of length ntypes
reset/allocate character-based type arrays (labels) of length ntypes
------------------------------------------------------------------------- */
void LabelMap::allocate_type_labels()
void LabelMap::reset_type_labels()
{
typelabel_map.clear();
typelabel.resize(natomtypes);
delete[] lmap2lmap.atom;
lmap2lmap.atom = new int[natomtypes];
for (auto &i : typelabel) i.clear();
memset(lmap2lmap.atom, 0, natomtypes * sizeof(int));
btypelabel_map.clear();
btypelabel.resize(nbondtypes);
delete[] lmap2lmap.bond;
for (auto &i : btypelabel) i.clear();
lmap2lmap.bond = new int[nbondtypes];
memset(lmap2lmap.bond, 0, nbondtypes * sizeof(int));
atypelabel_map.clear();
atypelabel.resize(nangletypes);
delete[] lmap2lmap.angle;
for (auto &i : atypelabel) i.clear();
lmap2lmap.angle = new int[nangletypes];
memset(lmap2lmap.angle, 0, nangletypes * sizeof(int));
dtypelabel_map.clear();
dtypelabel.resize(ndihedraltypes);
delete[] lmap2lmap.dihedral;
for (auto &i : dtypelabel) i.clear();
lmap2lmap.dihedral = new int[ndihedraltypes];
memset(lmap2lmap.dihedral, 0, ndihedraltypes * sizeof(int));
itypelabel_map.clear();
itypelabel.resize(nimpropertypes);
delete[] lmap2lmap.improper;
for (auto &i : itypelabel) i.clear();
lmap2lmap.improper = new int[nimpropertypes];
memset(lmap2lmap.dihedral, 0, nimpropertypes * sizeof(int));
memset(lmap2lmap.improper, 0, nimpropertypes * sizeof(int));
}
/* ----------------------------------------------------------------------
@ -90,7 +95,7 @@ void LabelMap::allocate_type_labels()
void LabelMap::modify_lmap(int narg, char **arg)
{
if (narg < 3 || narg % 2 == 0)
if ((narg < 1) || ((narg > 2) && ((narg % 2) == 0)))
error->all(FLERR, "Incorrect number of arguments for labelmap command");
int ntypes;
@ -117,11 +122,17 @@ void LabelMap::modify_lmap(int narg, char **arg)
ntypes = nimpropertypes;
labels = &itypelabel;
labels_map = &itypelabel_map;
} else if (tlabel == "clear") {
if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap command");
reset_type_labels();
return;
} else
error->all(FLERR, "Unknown labelmap type {}", tlabel);
error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
int iarg = 1;
if (narg == 1) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
while (iarg < narg) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
if (ntypes < 1) error->all(FLERR, "No {} types allowed with current box settings", tlabel);
int itype = utils::inumeric(FLERR, arg[iarg++], false, lmp);
if ((itype < 1) || (itype > ntypes))
@ -130,7 +141,8 @@ void LabelMap::modify_lmap(int narg, char **arg)
if (isdigit(slabel[0]))
error->all(FLERR, "Label {} for {} type {} must not start with a number", slabel, tlabel,
itype);
if (search(slabel, (*labels_map)) != -1)
int found = search(slabel, (*labels_map));
if ((found != -1) && (found != itype))
error->all(FLERR, "The {} type label {} is already in use for type {}", tlabel, slabel,
(*labels_map)[slabel]);
std::string &str = (*labels)[itype - 1];