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initialize LabelMap class through constructor, properly wipe out old data

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 10:39:55 -04:00
parent fc67df3b5f
commit 2eca1eecdc
4 changed files with 180 additions and 194 deletions
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78
src/label_map.h
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@ -14,59 +14,63 @@
#ifndef LMP_LABEL_MAP_H
#define LMP_LABEL_MAP_H
#include "pointers.h" // IWYU pragma: export
#include "pointers.h" // IWYU pragma: export
#include <unordered_map>
namespace LAMMPS_NS {
class LabelMap : protected Pointers {
friend class AtomVec;
friend class ReadData;
public:
int natomtypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
std::vector<std::string> typelabel,btypelabel,atypelabel;
std::vector<std::string> dtypelabel,itypelabel;
std::unordered_map<std::string, int> typelabel_map;
std::unordered_map<std::string, int> btypelabel_map;
std::unordered_map<std::string, int> atypelabel_map;
std::unordered_map<std::string, int> dtypelabel_map;
std::unordered_map<std::string, int> itypelabel_map;
LabelMap(LAMMPS *lmp, int, int, int, int, int);
~LabelMap();
// per-type data struct mapping this label map to another
void modify_lmap(int, char **); // labelmap command in the input script
void merge_lmap(LabelMap *, int); // copy another lmap into this one
void create_lmap2lmap(LabelMap *, int); // index mapping between two lmaps
int find(const std::string &, int) const; // find numeric type of type label
bool is_complete(int) const; // check if all types are assigned
struct Lmap2Lmap {
int *atom;
int *bond;
int *angle;
int *dihedral;
int *improper;
};
// input/output for atom class label map
Lmap2Lmap lmap2lmap;
void write_data(FILE *);
void read_restart(FILE *fp);
void write_restart(FILE *);
LabelMap(LAMMPS *lmp);
~LabelMap();
protected:
int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
std::vector<std::string> typelabel, btypelabel, atypelabel;
std::vector<std::string> dtypelabel, itypelabel;
std::unordered_map<std::string, int> typelabel_map;
std::unordered_map<std::string, int> btypelabel_map;
std::unordered_map<std::string, int> atypelabel_map;
std::unordered_map<std::string, int> dtypelabel_map;
std::unordered_map<std::string, int> itypelabel_map;
void allocate_type_labels();
void modify_lmap(int, char **); // labelmap command in the input script
void merge_lmap(class LabelMap *, int); // copy another lmap into this one
void create_lmap2lmap(class LabelMap *, int); // index mapping between two lmaps
int find(const std::string &, int); // find numeric type of type label
int is_complete(int); // check if all types are assigned
// per-type data struct mapping this label map to another
// input/output for atom class label map
struct Lmap2Lmap {
int *atom;
int *bond;
int *angle;
int *dihedral;
int *improper;
};
void write_data(FILE *);
void read_restart(FILE *fp);
void write_restart(FILE *);
Lmap2Lmap lmap2lmap;
private:
int find_or_create(const std::string &, std::vector<std::string> &, std::unordered_map<std::string, int> &); // look up type or create new type
int search(const std::string &, const std::unordered_map<std::string, int> &); // look up type index
char *read_string(FILE *);
void write_string(const std::string &, FILE *);
int read_int(FILE *);
void allocate_type_labels();
int find_or_create(const std::string &, std::vector<std::string> &,
std::unordered_map<std::string, int> &); // look up type or create new type
int search(const std::string &,
const std::unordered_map<std::string, int> &) const; // look up type index
char *read_string(FILE *);
void write_string(const std::string &, FILE *);
int read_int(FILE *);
};
}
} // namespace LAMMPS_NS
#endif