Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/src/USER-REAXC/fix_species.h
7b25847ee571lammps-icms

Last Change
Raw File

fix_species.h
View Options

/* ----------------------------------------------------------------------
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(species,FixSpecies)
#else
#ifndef LMP_FIX_SPECIES_H
#define LMP_FIX_SPECIES_H
#include "fix.h"
#include "pointers.h"
#include "pair_reax_c.h"
#include "reaxc_types.h"
#include "reaxc_defs.h"
// #include "pair_foo.h"
#define MAXSPECBOND 12
#define BUFLEN 1000
namespace LAMMPS_NS {
class FixSpecies : public Fix {
public:
FixSpecies(class LAMMPS *, int, char **);
~FixSpecies();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
void end_of_step();
private:
int eleflag, posflag, multipos, padflag, setupflag;
int me, nprocs, nmax, nlocal, nghost, nall, ntypes, ntotal;
int nrepeat, nfreq, Nmoltype;
int *Name, *MolName, *NMol, *nd, *MolType, *molmap, *clusterID;
double bg_cut, **BOCut;
char *ele, **eletype;
char **tmparg;
char *posspec, *filepos;
FILE *fp, *pos;
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_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
double memory_usage();
bigint nvalid;
class NeighList *list;
class FixAveAtom *f_SPECBOND;
class PairReaxC *reaxc;
// class PairFoo *foo;
};
}
#endif
#endif
c4science · Help