improper_cvff.h
fc62bdc5cb96lammm-master-deprecated

improper_cvff.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(cvff,ImproperCvff)

			#else

			#ifndef LMP_IMPROPER_CVFF_H
			#define LMP_IMPROPER_CVFF_H

			#include "stdio.h"
			#include "improper.h"

			namespace LAMMPS_NS {

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

			protected:
			double *k;
			int sign,multiplicity;

			void allocate();
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			W: Improper problem: %d %ld %d %d %d %d

			Conformation of the 4 listed improper atoms is extreme; you may want
			to check your simulation geometry.

			E: Incorrect args for improper coefficients

			Self-explanatory. Check the input script or data file.

			*/