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compute_property_local.h
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Fri, Jul 5, 17:07

compute_property_local.h
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/* ----------------------------------------------------------------------
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 COMPUTE_CLASS
ComputeStyle(property/local,ComputePropertyLocal)
#else
#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
#define LMP_COMPUTE_PROPERTY_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePropertyLocal : public Compute {
public:
ComputePropertyLocal(class LAMMPS *, int, char **);
~ComputePropertyLocal();
void init();
void init_list(int, class NeighList *);
void compute_local();
double memory_usage();
private:
int nvalues,kindflag;
int nmax;
double *vector;
double **array;
double *buf;
class NeighList *list;
int ncount;
int **indices;
int count_pairs(int, int);
int count_bonds(int);
int count_angles(int);
int count_dihedrals(int);
int count_impropers(int);
void reallocate(int);
typedef void (ComputePropertyLocal::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_patom1(int);
void pack_patom2(int);
void pack_batom1(int);
void pack_batom2(int);
void pack_btype(int);
void pack_aatom1(int);
void pack_aatom2(int);
void pack_aatom3(int);
void pack_atype(int);
void pack_datom1(int);
void pack_datom2(int);
void pack_datom3(int);
void pack_datom4(int);
void pack_dtype(int);
void pack_iatom1(int);
void pack_iatom2(int);
void pack_iatom3(int);
void pack_iatom4(int);
void pack_itype(int);
};
}
#endif
#endif

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