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)

	#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