pair_lj_cut_coul_long_tip4p.h
aef3f32236edlammm-master-deprecated

pair_lj_cut_coul_long_tip4p.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.
			------------------------------------------------------------------------- */

			#ifndef PAIR_LJ_CUT_COUL_LONG_TIP4P_H
			#define PAIR_LJ_CUT_COUL_LONG_TIP4P_H

			#include "pair_lj_cut_coul_long.h"

			namespace LAMMPS_NS {

			class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
			public:
			PairLJCutCoulLongTIP4P(class LAMMPS *);
			void compute(int, int);
			void settings(int, char **);
			void init_style();
			void write_restart_settings(FILE *fp);
			void read_restart_settings(FILE *fp);
			void extract(char );

			private:
			int typeH,typeO; // atom types of TIP4P water H and O atoms
			int typeA,typeB; // angle and bond types of TIP4P water
			double qdist; // distance from O site to negative charge
			double alpha; // geometric constraint parameter for TIP4P
			double **tf;
			double tvirial[6];

			void find_M(int, int &, int &, double *);
			};

			}

			#endif