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dihedral_multi_harmonic_omp.h
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Fri, Aug 16, 23:47
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rLAMMPS lammps
dihedral_multi_harmonic_omp.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 DIHEDRAL_CLASS
DihedralStyle(multi/harmonic/omp,DihedralMultiHarmonicOMP)
#else
#ifndef LMP_DIHEDRAL_MULTI_HARMONIC_OMP_H
#define LMP_DIHEDRAL_MULTI_HARMONIC_OMP_H
#include "stdio.h"
#include "dihedral_omp.h"
namespace LAMMPS_NS {
class DihedralMultiHarmonicOMP : public DihedralOMP {
public:
DihedralMultiHarmonicOMP(class LAMMPS *);
~DihedralMultiHarmonicOMP();
virtual void compute(int, int);
virtual void coeff(int, int, char **);
virtual void write_restart(FILE *);
virtual void read_restart(FILE *);
virtual double memory_usage();
protected:
template <int EVFLAG, int EFLAG, int NEWTON_BOND> void eval();
private:
double *a1,*a2,*a3,*a4,*a5;
void allocate();
};
}
#endif
#endif
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