compute_smd_internal_energy.h
88a882b4575dlammm-devel

compute_smd_internal_energy.h
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			/* -- c++ -- ----------------------------------------------------------
			*
			* * Smooth Mach Dynamics *
			*
			* This file is part of the USER-SMD package for LAMMPS.
			* Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
			* Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
			* Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
			*
			* ----------------------------------------------------------------------- */


			/* ----------------------------------------------------------------------
			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 COMPUTE_CLASS

			ComputeStyle(smd/internal/energy,ComputeSMDInternalEnergy)

			#else

			#ifndef LMP_COMPUTE_SMD_INTERNAL_ENERGY_H
			#define LMP_COMPUTE_SMD_INTERNAL_ENERGY_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeSMDInternalEnergy : public Compute {
			public:
			ComputeSMDInternalEnergy(class LAMMPS , int, char *);
			~ComputeSMDInternalEnergy();
			void init();
			void compute_peratom();
			double memory_usage();

			private:
			int nmax;
			double *internal_energy_vector;
			};

			}

			#endif
			#endif