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lammps/src/USER-REAXC/fix_reaxc_species.h
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fix_reaxc_species.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(reax/c/species,FixReaxCSpecies)
#else
#ifndef LMP_FIX_REAXC_SPECIES_H
#define LMP_FIX_REAXC_SPECIES_H
#include "fix.h"
#include "pointers.h"
#include "pair_reax_c.h"
#include "reaxc_types.h"
#include "reaxc_defs.h"
#define BUFLEN 1000
namespace LAMMPS_NS {
typedef struct {
double x, y, z;
} AtomCoord;
class FixReaxCSpecies : public Fix {
public:
FixReaxCSpecies(class LAMMPS *, int, char **);
~FixReaxCSpecies();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
void post_integrate();
double compute_vector(int);
private:
int me, nprocs, nmax, nlocal, ntypes, ntotal;
int nrepeat, nfreq, posfreq;
int Nmoltype, vector_nmole, vector_nspec;
int *Name, *MolName, *NMol, *nd, *MolType, *molmap;
double *clusterID;
int *PBCconnected;
AtomCoord *x0;
double bg_cut;
double **BOCut;
char **tmparg;
FILE *fp, *pos;
int eleflag, posflag, multipos, padflag, setupflag;
int singlepos_opened, multipos_opened;
char *ele, **eletype, *filepos;
void Output_ReaxC_Bonds(bigint, FILE *);
void create_compute();
void create_fix();
void FindMolecule();
void SortMolecule(int &);
void FindSpecies(int, int &);
void WriteFormulas(int, int);
int CheckExistence(int, int);
int nint(const double &);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
void OpenPos();
void WritePos(int, int);
double memory_usage();
bigint nvalid;
class NeighList *list;
class FixAveAtom *f_SPECBOND;
class PairReaxC *reaxc;
};
}
#endif
#endif
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