dihedral_fourier.h
a2b4a794d9a2lammm-devel

dihedral_fourier.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.
			------------------------------------------------------------------------- */

			#ifdef DIHEDRAL_CLASS

			DihedralStyle(fourier,DihedralFourier)

			#else

			#ifndef LMP_DIHEDRAL_FOURIER_H
			#define LMP_DIHEDRAL_FOURIER_H

			#include <stdio.h>
			#include "dihedral.h"

			namespace LAMMPS_NS {

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

			protected:
			double k,cos_shift,sin_shift,shift;
			int **multiplicity;
			int *nterms;
			int implicit,weightflag;

			void allocate();
			};

			}

			#endif
			#endif