bond_hybrid.h
3d36d38a5183lammps-icms

bond_hybrid.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 BOND_CLASS

			BondStyle(hybrid,BondHybrid)

			#else

			#ifndef LMP_BOND_HYBRID_H
			#define LMP_BOND_HYBRID_H

			#include "stdio.h"
			#include "bond.h"

			namespace LAMMPS_NS {

			class BondHybrid : public Bond {
			friend class Force;

			public:
			int nstyles; // # of different bond styles
			Bond **styles; // class list for each Bond style
			char **keywords; // keyword for each Bond style

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

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

			int *nbondlist; // # of bonds in sub-style bondlists
			int *maxbond; // max # of bonds sub-style lists can store
			int ***bondlist; // bondlist for each sub-style

			void allocate();
			};

			}

			#endif
			#endif