/* -*- c++ -*- ----------------------------------------------------------
   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 LMP_UPDATE_H
#define LMP_UPDATE_H

#include "pointers.h"
#include <map>
#include <string>

namespace LAMMPS_NS {

class Update : protected Pointers {
 public:
  double dt;                      // timestep
  double etol,ftol;               // minimizer tolerances on energy/force
  bigint ntimestep;               // current step (dynamics or min iterations)
  int nsteps;                     // # of steps to run (dynamics or min iter)
  int whichflag;                  // 0 for unset, 1 for dynamics, 2 for min
  double atime;                   // simulation time at atime_step
  bigint atimestep;               // last timestep atime was updated
  bigint firststep,laststep;      // 1st & last step of this run
  bigint 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 restrict_output;            // 1 if output should not write dump/restart
  int setupflag;                  // set when setup() is computing forces
  int multireplica;               // 1 if min across replicas, else 0

  bigint eflag_global,eflag_atom;  // timestep global/peratom eng is tallied on
  bigint vflag_global,vflag_atom;  // ditto for virial

  char *unit_style;

  class Integrate *integrate;
  char *integrate_style;

  class Min *minimize;
  char *minimize_style;

  typedef Integrate *(*IntegrateCreator)(LAMMPS *,int,char**);
  typedef Min *(*MinimizeCreator)(LAMMPS *);

  typedef std::map<std::string,IntegrateCreator> IntegrateCreatorMap;
  typedef std::map<std::string,MinimizeCreator> MinimizeCreatorMap;

  IntegrateCreatorMap *integrate_map;
  MinimizeCreatorMap *minimize_map;

  Update(class LAMMPS *);
  ~Update();
  void init();
  void set_units(const char *);
  void create_integrate(int, char **, int);
  void create_minimize(int, char **);
  void reset_timestep(int, char **);
  void reset_timestep(bigint);
  void update_time();
  bigint memory_usage();

 private:
  void new_integrate(char *, int, char **, int, int &);

  template <typename T> static Integrate *integrate_creator(LAMMPS *, int, char **);
  template <typename T> static Min *minimize_creator(LAMMPS *);
};

}

#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Illegal integrate style

Self-explanatory.

E: Timestep must be >= 0

Specified timestep is invalid.

E: Cannot reset timestep with a time-dependent fix defined

You cannot reset the timestep when a fix that keeps track of elapsed
time is in place.

E: Cannot reset timestep with a dynamic region defined

Dynamic regions (see the region command) have a time dependence.
Thus you cannot change the timestep when one or more of these
are defined.

*/
