dihedral_class2.h
9b00fc4b997dlammm-master-deprecated

dihedral_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 DIHEDRAL_CLASS

			DihedralStyle(class2,DihedralClass2)

			#else

			#ifndef LMP_DIHEDRAL_CLASS2_H
			#define LMP_DIHEDRAL_CLASS2_H

			#include "stdio.h"
			#include "dihedral.h"

			namespace LAMMPS_NS {

			class DihedralClass2 : public Dihedral {
			public:
			DihedralClass2(class LAMMPS *);
			~DihedralClass2();
			void compute(int, int);
			void coeff(int, char **);
			void write_restart(FILE *);
			void read_restart(FILE *);

			private:
			double k1,k2,*k3;
			double phi1,phi2,*phi3;
			double mbt_f1,mbt_f2,mbt_f3,mbt_r0;
			double ebt_f1_1,ebt_f2_1,ebt_f3_1,ebt_r0_1;
			double ebt_f1_2,ebt_f2_2,ebt_f3_2,ebt_r0_2;
			double at_f1_1,at_f2_1,at_f3_1,at_theta0_1;
			double at_f1_2,at_f2_2,at_f3_2,at_theta0_2;
			double aat_k,aat_theta0_1,*aat_theta0_2;
			double bb13t_k,bb13t_r10,*bb13t_r30;
			int setflag_d,setflag_mbt,*setflag_ebt;
			int setflag_at,setflag_aat,*setflag_bb13t;
			double PI;

			void allocate();
			};

			}

			#endif
			#endif