pair_lj_cut_coul_msm.h
5c0c8bb4cdbclammm-devel

pair_lj_cut_coul_msm.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/coul/msm,PairLJCutCoulMSM)

			#else

			#ifndef LMP_PAIR_LJ_CUT_COUL_MSM_H
			#define LMP_PAIR_LJ_CUT_COUL_MSM_H

			#include "pair_lj_cut_coul_long.h"

			namespace LAMMPS_NS {

			class PairLJCutCoulMSM : public PairLJCutCoulLong {
			public:
			PairLJCutCoulMSM(class LAMMPS *);
			virtual ~PairLJCutCoulMSM();
			virtual void compute(int, int);
			virtual double single(int, int, int, int, double, double, double, double &);
			virtual void compute_outer(int, int);
			virtual void extract(const char , int &);
			protected:
			int nmax;
			double **ftmp;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM

			The kspace scalar pressure option cannot be used to obtain per-atom virial.

			E: Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM

			The kspace scalar pressure option cannot (yet) be used with rRESPA.

			*/