fix_nphug.h
dfa59d7cb02dlammm-master

fix_nphug.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.
			------------------------------------------------------------------------- */

			#ifdef FIX_CLASS

			FixStyle(nphug,FixNPHug)

			#else

			#ifndef LMP_FIX_NPHUG_H
			#define LMP_FIX_NPHUG_H

			#include "fix_nh.h"

			namespace LAMMPS_NS {

			class FixNPHug : public FixNH {
			public:
			FixNPHug(class LAMMPS , int, char *);
			~FixNPHug();
			void init();
			void setup(int);
			int modify_param(int, char **);
			int pack_restart_data(double *); // pack restart data
			void restart(char *);

			private:
			class Compute *pe; // PE compute pointer

			void compute_temp_target();
			double compute_vector(int);
			double compute_etotal();
			double compute_vol();
			double compute_hugoniot();
			double compute_us();
			double compute_up();

			char *id_pe;
			int peflag;
			int v0_set,p0_set,e0_set;
			double v0,p0,e0,rho0;
			int idir;
			int uniaxial;

			int size_restart_global();
			};

			}

			#endif
			#endif