improper_class2.h
a62be73ba732lammm-master-deprecated

improper_class2.h
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			/* ----------------------------------------------------------------------
			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(class2,ImproperClass2)

			#else

			#ifndef LMP_IMPROPER_CLASS2_H
			#define LMP_IMPROPER_CLASS2_H

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

			namespace LAMMPS_NS {

			class ImproperClass2 : public Improper {
			public:
			ImproperClass2(class LAMMPS *);
			virtual ~ImproperClass2();
			virtual void compute(int, int);
			void coeff(int, char **);
			void write_restart(FILE *);
			void read_restart(FILE *);

			protected:
			double k0,chi0;
			double aa_k1,aa_k2,aa_k3,aa_theta0_1,aa_theta0_2,aa_theta0_3;
			int setflag_i,setflag_aa;

			void allocate();
			void angleangle(int, int);
			void cross(double , double , double *);
			double dot(double , double );
			};

			}

			#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.

			*/