57 lines
1.8 KiB
C++
57 lines
1.8 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef UPDATE_H
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#define UPDATE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class Update : protected Pointers {
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public:
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double dt; // timestep
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double etol,ftol; // minimizer tolerances on energy/force
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int ntimestep; // current step (dynamics or min iter)
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int nsteps; // # of steps to run (dynamics or min iter)
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int whichflag; // 0 for time integration, 1 for minimization
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int firststep,laststep; // 1st & last step of this run
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int beginstep,endstep; // 1st and last step of multiple runs
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int first_update; // 0 before initial update, 1 after
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int max_eval; // max force evaluations for minimizer
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int eflag_global,eflag_atom; // timestep global/peratom eng is tallied
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int vflag_global,vflag_atom; // ditto for virial
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char *unit_style;
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class Integrate *integrate;
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char *integrate_style;
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class Min *minimize;
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char *minimize_style;
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Update(class LAMMPS *);
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~Update();
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void init();
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void set_units(const char *);
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void create_integrate(int, char **);
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void create_minimize(int, char **);
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void reset_timestep(int, char **);
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double memory_usage();
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};
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}
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#endif
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