80 lines
2.8 KiB
C++
80 lines
2.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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 LMP_UPDATE_H
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#define LMP_UPDATE_H
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#include "pointers.h"
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#include <map>
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namespace LAMMPS_NS {
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class Update : protected Pointers {
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public:
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Update(class LAMMPS *);
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~Update() override;
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void init();
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void set_units(const char *);
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void create_integrate(int, char **, int);
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void create_minimize(int, char **, int);
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void reset_timestep(int, char **);
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void reset_timestep(bigint, bool);
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void update_time();
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double memory_usage();
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double dt; // timestep
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double etol, ftol; // minimizer tolerances on energy/force
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bigint ntimestep; // current step (dynamics or min iterations)
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int nsteps; // # of steps to run (dynamics or min iter)
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int whichflag; // 0 for unset, 1 for dynamics, 2 for min
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double atime; // simulation time at atimestep
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bigint atimestep; // last timestep atime was updated
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bigint firststep, laststep; // 1st & last step of this run
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bigint 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 restrict_output; // 1 if output should not write dump/restart
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int setupflag; // set when setup() is computing forces
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int multireplica; // 1 if min across replicas, else 0
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int dt_default; // 1 if dt is at default value, else 0
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bigint eflag_global, eflag_atom; // timestep global/peratom eng is tallied on
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bigint 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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typedef Integrate *(*IntegrateCreator)(LAMMPS *, int, char **);
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typedef Min *(*MinimizeCreator)(LAMMPS *);
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typedef std::map<std::string, IntegrateCreator> IntegrateCreatorMap;
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typedef std::map<std::string, MinimizeCreator> MinimizeCreatorMap;
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IntegrateCreatorMap *integrate_map;
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MinimizeCreatorMap *minimize_map;
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private:
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void new_integrate(char *, int, char **, int, int &);
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void new_minimize(char *, int, char **, int, int &);
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};
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} // namespace LAMMPS_NS
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#endif
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