finish rolling back multiple maps feature

This commit is contained in:
Jacob Gissinger
2022-08-09 11:32:29 -04:00
parent 363b80f85c
commit eb4ce25f03
4 changed files with 2 additions and 18 deletions

View File

@ -2060,14 +2060,13 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
allocate space for type label map allocate space for type label map
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Atom::add_label_map(const std::string &mapID) void Atom::add_label_map()
{ {
labelmapflag = 1; labelmapflag = 1;
lmap = (LabelMap *) lmap = (LabelMap *)
memory->srealloc(lmap,sizeof(LabelMap *), memory->srealloc(lmap,sizeof(LabelMap *),
"atom::lmap"); "atom::lmap");
lmap = new LabelMap(lmp); lmap = new LabelMap(lmp);
if (mapID != "") lmap->id = mapID;
lmap->natomtypes = ntypes; lmap->natomtypes = ntypes;
lmap->nbondtypes = nbondtypes; lmap->nbondtypes = nbondtypes;
lmap->nangletypes = nangletypes; lmap->nangletypes = nangletypes;

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@ -355,7 +355,7 @@ class Atom : protected Pointers {
int find_molecule(char *); int find_molecule(char *);
void add_molecule_atom(class Molecule *, int, int, tagint); void add_molecule_atom(class Molecule *, int, int, tagint);
void add_label_map(const std::string &mapID = ""); void add_label_map();
void first_reorder(); void first_reorder();
virtual void sort(); virtual void sort();

View File

@ -1631,20 +1631,6 @@ void Input::labelmap()
error->all(FLERR,"Labelmap command before simulation box is defined"); error->all(FLERR,"Labelmap command before simulation box is defined");
if (!atom->labelmapflag) atom->add_label_map(); if (!atom->labelmapflag) atom->add_label_map();
std::string mapid;
for (int i = 1; i < narg; i++) {
if (strcmp(arg[i],"mapID") == 0) {
mapid = arg[i+1];
if (narg > i+2) error->all(FLERR,"Illegal labelmap command");
if (atom->lmap->id == "") atom->lmap->id == mapid;
else if (atom->lmap->id != mapid)
error->all(FLERR,"Labelmap ID {} does not match existing ID {}",mapid,atom->lmap->id);
narg = narg - 2;
break;
}
i++;
}
atom->lmap->modify_lmap(narg,arg); atom->lmap->modify_lmap(narg,arg);
} }

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@ -23,7 +23,6 @@ namespace LAMMPS_NS {
class LabelMap : protected Pointers { class LabelMap : protected Pointers {
public: public:
int natomtypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes; int natomtypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
std::string id;
std::vector<std::string> typelabel,btypelabel,atypelabel; std::vector<std::string> typelabel,btypelabel,atypelabel;
std::vector<std::string> dtypelabel,itypelabel; std::vector<std::string> dtypelabel,itypelabel;
std::unordered_map<std::string, int> typelabel_map; std::unordered_map<std::string, int> typelabel_map;