bd5c600608
writing strings to dump files previously was not implemented in general way. did not refactor to make more general. NOTE: added value to middle of enum
82 lines
2.7 KiB
C++
82 lines
2.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LMP_LABEL_MAP_H
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#define LMP_LABEL_MAP_H
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#include "pointers.h" // IWYU pragma: export
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#include <unordered_map>
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namespace LAMMPS_NS {
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class LabelMap : protected Pointers {
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friend class AtomVec;
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friend class DumpCustom;
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friend class DumpXYZ;
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friend class ReadData;
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public:
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LabelMap(LAMMPS *lmp, int, int, int, int, int);
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~LabelMap();
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void modify_lmap(int, char **); // labelmap command in the input script
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void merge_lmap(LabelMap *, int); // copy another lmap into this one
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void create_lmap2lmap(LabelMap *, int); // index mapping between two lmaps
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int find(const std::string &, int) const; // find numeric type of type label
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bool is_complete(int) const; // check if all types are assigned
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// input/output for atom class label map
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void write_data(FILE *);
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void read_restart(FILE *fp);
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void write_restart(FILE *);
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protected:
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int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
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std::vector<std::string> typelabel, btypelabel, atypelabel;
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std::vector<std::string> dtypelabel, itypelabel;
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std::unordered_map<std::string, int> typelabel_map;
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std::unordered_map<std::string, int> btypelabel_map;
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std::unordered_map<std::string, int> atypelabel_map;
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std::unordered_map<std::string, int> dtypelabel_map;
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std::unordered_map<std::string, int> itypelabel_map;
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// per-type data struct mapping this label map to another
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struct Lmap2Lmap {
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int *atom;
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int *bond;
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int *angle;
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int *dihedral;
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int *improper;
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};
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Lmap2Lmap lmap2lmap;
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void reset_type_labels();
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int find_or_create(const std::string &, std::vector<std::string> &,
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std::unordered_map<std::string, int> &); // look up type or create new type
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int search(const std::string &,
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const std::unordered_map<std::string, int> &) const; // look up type index
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char *read_string(FILE *);
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void write_string(const std::string &, FILE *);
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int read_int(FILE *);
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void write_map(const std::string &);
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};
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} // namespace LAMMPS_NS
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#endif
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