dihedral_charmm_omp.h
d3355b03dc0elammm-master

dihedral_charmm_omp.h
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			/* -- c++ -- ----------------------------------------------------------
			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(charmm/omp,DihedralCharmmOMP)

			#else

			#ifndef LMP_DIHEDRAL_CHARMM_OMP_H
			#define LMP_DIHEDRAL_CHARMM_OMP_H

			#include "dihedral_charmm.h"
			#include "thr_omp.h"

			namespace LAMMPS_NS {

			class DihedralCharmmOMP : public DihedralCharmm, public ThrOMP {

			public:
			DihedralCharmmOMP(class LAMMPS *lmp) :
			DihedralCharmm(lmp), ThrOMP(lmp,THR_DIHEDRAL\|THR_CHARMM) {};

			virtual void compute(int, int);

			private:
			template <int EVFLAG, int EFLAG, int NEWTON_BOND>
			void eval(int ifrom, int ito, ThrData * const thr);
			};

			}

			#endif
			#endif