lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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/* -*- 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.
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(adapt/fep,FixAdaptFEP)

#else

#ifndef LMP_FIX_ADAPT_FEP_H
#define LMP_FIX_ADAPT_FEP_H

#include "fix.h"

namespace LAMMPS_NS {

class FixAdaptFEP : public Fix {
 public:
  int diamflag;        // 1 if atom diameters will vary, for AtomVecGranular
  int chgflag;

  FixAdaptFEP(class LAMMPS *, int, char **);
  ~FixAdaptFEP();
  int setmask();
  void post_constructor();
  void init();
  void setup_pre_force(int);
  void pre_force(int);
  void post_run();
  void setup_pre_force_respa(int,int);
  void pre_force_respa(int,int,int);
  void set_arrays(int);

 private:
  int nadapt,resetflag,scaleflag,afterflag;
  int anypair;
  int nlevels_respa;
  char *id_fix_diam,*id_fix_chg;
  class FixStore *fix_diam,*fix_chg;

  struct Adapt {
    int which,ivar;
    char *var;
    char *pstyle,*pparam;
    int ilo,ihi,jlo,jhi;
    int pdim;
    double *scalar,scalar_orig;
    double **array,**array_orig;
    int aparam;
  };

  Adapt *adapt;
  double *kspace_scale;

  void change_settings();
  void restore_settings();
};

}

#endif
#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: Variable name for fix adapt does not exist

Self-explanatory.

E: Variable for fix adapt is invalid style

Only equal-style variables can be used.

E: Fix adapt pair style does not exist

Self-explanatory

E: Fix adapt pair style param not supported

The pair style does not know about the parameter you specified.

E: Fix adapt type pair range is not valid for pair hybrid sub-style

Self-explanatory.

E: Fix adapt kspace style does not exist

Self-explanatory.

E: Fix adapt requires atom attribute diameter

The atom style being used does not specify an atom diameter.

E: Fix adapt requires atom attribute charge

The atom style being used does not specify an atom charge.

*/