update.h
284c1f2d04aclammm-master-deprecated

update.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.
			------------------------------------------------------------------------- */

			#ifndef UPDATE_H
			#define UPDATE_H

			#include "pointers.h"

			namespace LAMMPS_NS {

			class Update : protected Pointers {
			public:
			double dt; // timestep
			double tolerance; // minimizer tolerance
			int ntimestep; // current step (dynamics or min iter)
			int nsteps; // # of steps to run (dynamics or min iter)
			int firststep,laststep; // 1st & last step of this run
			int beginstep,endstep; // 1st and last step of multiple runs
			int first_update; // 0 before initial update, 1 after
			int max_eval; // max force evaluations for minimizer
			int whichflag; // 0 for time integration, 1 for minimization

			double **f_pair; // used by pair to compute force & virial
			int maxpair;

			char *unit_style;

			class Integrate *integrate;
			char *integrate_style;

			class Min *minimize;
			char *minimize_style;

			Update(class LAMMPS *);
			~Update();
			void init();
			void set_units(char *);
			void create_integrate(int, char **);
			void create_minimize(int, char **);
			int memory_usage();
			};

			}

			#endif