dihedral_spherical.h
eb78022b5a1alammm-master-deprecated

dihedral_spherical.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(spherical,DihedralSpherical)

			#else

			#ifndef LMP_DIHEDRAL_SPHERICAL_H
			#define LMP_DIHEDRAL_SPHERICAL_H

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

			namespace LAMMPS_NS {

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

			protected:
			int *nterms;
			double **Ccoeff;
			double **phi_mult;
			double **phi_shift;
			double **phi_offset;
			double **theta1_mult;
			double **theta1_shift;
			double **theta1_offset;
			double **theta2_mult;
			double **theta2_shift;
			double **theta2_offset;

			void allocate();
			};

			}

			#endif
			#endif