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compute_dihedral_local.h
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Fri, Jul 26, 16:41
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rLAMMPS lammps
compute_dihedral_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(dihedral/local,ComputeDihedralLocal)
#else
#ifndef LMP_COMPUTE_DIHEDRAL_LOCAL_H
#define LMP_COMPUTE_DIHEDRAL_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeDihedralLocal : public Compute {
public:
ComputeDihedralLocal(class LAMMPS *, int, char **);
~ComputeDihedralLocal();
void init();
void compute_local();
double memory_usage();
private:
int nvalues,pflag;
int ncount;
int nmax;
double *vector;
double **array;
int compute_dihedrals(int);
void reallocate(int);
};
}
#endif
#endif
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