angle_sdk.h
2049fa738045lammm-master-deprecated

angle_sdk.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(sdk,AngleSDK)
			AngleStyle(cg/cmm,AngleSDK)

			#else

			#ifndef LMP_ANGLE_SDK_H
			#define LMP_ANGLE_SDK_H

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

			namespace LAMMPS_NS {

			class AngleSDK : public Angle {
			public:
			AngleSDK(class LAMMPS *);
			virtual ~AngleSDK();
			virtual void compute(int, int);
			void coeff(int, char **);
			void init_style();
			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;

			// scaling factor for repulsive 1-3 interaction
			double *repscale;
			// parameters from SDK pair style
			int **lj_type;
			double lj1,lj2, lj3, lj4;
			double rminsq,emin;

			int repflag; // 1 if we have to handle 1-3 repulsion

			void ev_tally13(int, int, int, int, double, double,
			double, double, double);

			void allocate();
			};

			}

			#endif
			#endif