dihedral_hybrid.h
eb04caa0548alammm-master

dihedral_hybrid.h
View Options

			/* ----------------------------------------------------------------------
			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(hybrid,DihedralHybrid)

			#else

			#ifndef LMP_DIHEDRAL_HYBRID_H
			#define LMP_DIHEDRAL_HYBRID_H

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

			namespace LAMMPS_NS {

			class DihedralHybrid : public Dihedral {
			public:
			int nstyles; // # of different dihedral styles
			Dihedral **styles; // class list for each Dihedral style
			char **keywords; // keyword for each dihedral style

			DihedralHybrid(class LAMMPS *);
			~DihedralHybrid();
			void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			void init_style();
			void write_restart(FILE *);
			void read_restart(FILE *);
			double memory_usage();

			private:
			int *map; // which style each dihedral type points to

			int *ndihedrallist; // # of dihedrals in sub-style dihedrallists
			int *maxdihedral; // max # of dihedrals sub-style lists can store
			int ***dihedrallist; // dihedrallist for each sub-style

			void allocate();
			};

			}

			#endif
			#endif