angle_charmm.h
f7a0a6eb7069lammm-devel

angle_charmm.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 ANGLE_CLASS

			AngleStyle(charmm,AngleCharmm)

			#else

			#ifndef LMP_ANGLE_CHARMM_H
			#define LMP_ANGLE_CHARMM_H

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

			namespace LAMMPS_NS {

			class AngleCharmm : public Angle {
			public:
			AngleCharmm(class LAMMPS *);
			virtual ~AngleCharmm();
			virtual void compute(int, int);
			virtual void coeff(int, char **);
			double equilibrium_angle(int);
			void write_restart(FILE *);
			void read_restart(FILE *);
			void write_data(FILE *);
			double single(int, int, int, int);

			protected:
			double k,theta0,k_ub,r_ub;

			virtual void allocate();
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Incorrect args for angle coefficients

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

			*/