fix_minimize.h
ef9e70054573efficient_neuronet

fix_minimize.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(MINIMIZE,FixMinimize)

			#else

			#ifndef LMP_FIX_MINIMIZE_H
			#define LMP_FIX_MINIMIZE_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixMinimize : public Fix {
			friend class MinLineSearch;

			public:
			FixMinimize(class LAMMPS , int, char *);
			~FixMinimize();
			int setmask();
			void init() {}

			double memory_usage();
			void grow_arrays(int);
			void copy_arrays(int, int);
			int pack_exchange(int, double *);
			int unpack_exchange(int, double *);

			void add_vector(int);
			double *request_vector(int);
			void store_box();
			void reset_coords();

			private:
			int nvector;
			int *peratom;
			double **vectors;
			double boxlo[3],boxhi[3];

			void box_swap();
			};

			}

			#endif
			#endif
			/* ERROR/WARNING messages:

			*/