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compute_atom_molecule.h
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Wed, Aug 21, 15:19
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rLAMMPS lammps
compute_atom_molecule.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(atom/molecule,ComputeAtomMolecule)
#else
#ifndef LMP_COMPUTE_ATOM_MOLECULE_H
#define LMP_COMPUTE_ATOM_MOLECULE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeAtomMolecule : public Compute {
public:
ComputeAtomMolecule(class LAMMPS *, int, char **);
~ComputeAtomMolecule();
void init();
void compute_vector();
void compute_array();
double memory_usage();
private:
int nvalues,nmolecules;
int idlo,idhi;
int *which,*argindex,*flavor,*value2index;
char **ids;
int nstride,maxatom;
double *vone;
double **aone;
double *scratch;
double *peratom;
void compute_one(int);
};
}
#endif
#endif
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