dihedral_opls_omp.h
90a5d2b322bflammps-icms

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