improper_fourier.h
354e20f43157lammm-master-deprecated

improper_fourier.h
View Options

			/* -- 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 IMPROPER_CLASS

			ImproperStyle(fourier,ImproperFourier)

			#else

			#ifndef LMP_IMPROPER_FOURIER_H
			#define LMP_IMPROPER_FOURIER_H

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

			namespace LAMMPS_NS {

			class ImproperFourier : public Improper {
			public:
			ImproperFourier(class LAMMPS *);
			~ImproperFourier();
			void compute(int, int);
			void coeff(int, char **);
			void write_restart(FILE *);
			void read_restart(FILE *);

			protected:
			double k, C0, C1, C2;
			int *all;
			void addone(const int &i1,const int &i2,const int &i3,const int &i4,
			const int &type,const int &evflag,const int &eflag,
			const double &vb1x, const double &vb1y, const double &vb1z,
			const double &vb2x, const double &vb2y, const double &vb2z,
			const double &vb3x, const double &vb3y, const double &vb3z);
			void allocate();
			};

			}

			#endif
			#endif