pair_lj_cut_tip4p_long_opt.h
No OneTemporary
Actions

Subscribers

None

File Metadata

	/* -- 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.

	*/