pair_lj_cut_tip4p_long_opt.h
268d59866f0alammm-master-deprecated

pair_lj_cut_tip4p_long_opt.h
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			/* -- c++ -- ----------------------------------------------------------
			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 PAIR_CLASS

			PairStyle(lj/cut/tip4p/long/opt,PairLJCutTIP4PLongOpt)

			#else

			#ifndef LMP_PAIR_LJ_CUT_TIP4P_LONG_OPT_H
			#define LMP_PAIR_LJ_CUT_TIP4P_LONG_OPT_H

			#include "pair_lj_cut_tip4p_long.h"

			namespace LAMMPS_NS {

			class PairLJCutTIP4PLongOpt : public PairLJCutTIP4PLong {
			public:
			PairLJCutTIP4PLongOpt(class LAMMPS *);
			virtual ~PairLJCutTIP4PLongOpt() {};

			virtual void compute(int, int);
			virtual double memory_usage();

			protected:
			template < const int, const int, const int, const int >
			void eval();
			void compute_newsite_opt(const double , const double ,
			const double , double ) const;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: TIP4P hydrogen is missing

			The TIP4P pairwise computation failed to find the correct H atom
			within a water molecule.

			E: TIP4P hydrogen has incorrect atom type

			The TIP4P pairwise computation found an H atom whose type does not
			agree with the specified H type.

			*/