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dihedral_opls_omp.h
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Sun, Jun 30, 11:18
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rLAMMPS lammps
dihedral_opls_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef DIHEDRAL_CLASS
DihedralStyle(opls/omp,DihedralOPLSOMP)
#else
#ifndef LMP_DIHEDRAL_OPLS_OMP_H
#define LMP_DIHEDRAL_OPLS_OMP_H
#include "dihedral_opls.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class DihedralOPLSOMP : public DihedralOPLS, public ThrOMP {
public:
DihedralOPLSOMP(class LAMMPS *lmp) :
DihedralOPLS(lmp), ThrOMP(lmp,DIHEDRAL) {};
virtual void compute(int, int);
private:
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
void eval(double **f, int ifrom, int ito, int tid);
};
}
#endif
#endif
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