dihedral_charmm.h
147842df01ablammps-icms

dihedral_charmm.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(charmm,DihedralCharmm)

			#else

			#ifndef LMP_DIHEDRAL_CHARMM_H
			#define LMP_DIHEDRAL_CHARMM_H

			#include "stdio.h"
			#include "dihedral.h"

			namespace LAMMPS_NS {

			class DihedralCharmm : public Dihedral {
			public:
			DihedralCharmm(class LAMMPS *);
			~DihedralCharmm();
			void compute(int, int);
			void coeff(int, char **);
			void init_style();
			void write_restart(FILE *);
			void read_restart(FILE *);

			private:
			double k,weight,cos_shift,sin_shift;
			int multiplicity,shift;
			double lj14_1,lj14_2,lj14_3,lj14_4;
			int implicit,weightflag;

			void allocate();
			};

			}

			#endif
			#endif