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labels: introduce framework for multiple data files

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subsequent data files merge types with first

starting with support for selected atom types sections, will attach small example to PR
This commit is contained in:
Jacob Gissinger
2021-01-08 23:22:19 -05:00
parent d01b19923d
commit 03b697a6e0
7 changed files with 83 additions and 89 deletions
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5
src/label_map.h
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@ -20,6 +20,7 @@ namespace LAMMPS_NS {
class LabelMap : protected Pointers {
public:
enum{ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER};
int natomtypes,nbondtypes,nangletypes;
int ndihedraltypes,nimpropertypes;
std::vector<std::string> typelabel,btypelabel,atypelabel;
@ -41,8 +42,8 @@ class LabelMap : protected Pointers {
~LabelMap();
void allocate_type_labels();
void merge_lmap(class LabelMap *); // copy another lmap into this one
void create_lmap2lmap(class LabelMap *); // index mapping between two lmaps
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_or_create(std::string, std::vector<std::string> &, int); // look up type or create new type
int find(std::string, std::vector<std::string>, int); // look up type index
void write_data(FILE *);