fix_nve_awpmd.h
3d36d38a5183lammm-master

fix_nve_awpmd.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.
			------------------------------------------------------------------------- */

			/* ----------------------------------------------------------------------
			Contributing author: Ilya Valuev (JIHT RAS)
			------------------------------------------------------------------------- */

			#ifdef FIX_CLASS

			FixStyle(nve/awpmd,FixNVEAwpmd)

			#else

			#ifndef LMP_FIX_NVE_awpmd_H
			#define LMP_FIX_NVE_awpmd_H

			#include "fix.h"
			#include "pair_awpmd_cut.h"

			namespace LAMMPS_NS {

			class FixNVEAwpmd : public Fix {
			public:
			FixNVEAwpmd(class LAMMPS , int, char *);
			int setmask();
			virtual void init();
			virtual void initial_integrate(int);
			virtual void final_integrate();
			void initial_integrate_respa(int, int, int);
			void final_integrate_respa(int, int);
			void reset_dt();

			protected:
			double dtv,dtf;
			double *step_respa;
			int mass_require;

			PairAWPMDCut *awpmd_pair;
			};

			}

			#endif
			#endif