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fix_adapt.h
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fix_adapt.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors:
Added a fscale keyword for kspace pppm and pppm/tip4p styles to adapt only the forces during MD simulations. Also added the possibility to adapt angle potential (such as angle_harmonic that is used in the examples) by Rodolfo Paula Leite (Unicamp/BR)
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(adapt,FixAdapt)
#else
#ifndef LMP_FIX_ADAPT_H
#define LMP_FIX_ADAPT_H
#include "fix.h"
namespace LAMMPS_NS {
class FixAdapt : public Fix {
public:
int diamflag; // 1 if atom diameters will vary, for AtomVecGranular
int chgflag;
FixAdapt(class LAMMPS *, int, char **);
~FixAdapt();
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,fscaleflag;
int anypair, anybond, anyangle;
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;
char *bstyle,*bparam;
char *astyle,*agparam;
int ilo,ihi,jlo,jhi;
int pdim,bdim,adim;
double *scalar,scalar_orig;
double *vector,*vector_orig;
double **array,**array_orig;
int aparam;
class Pair *pair;
class Bond *bond;
class Angle *angle;
};
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: Cannot use dynamic group with fix adapt atom
This is not yet supported.
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 pair style param is not compatible
Self-explanatory
E: Fix adapt type pair range is not valid for pair hybrid sub-style
Self-explanatory.
E: Fix adapt bond style does not exist
UNDOCUMENTED
E: Fix adapt bond style param not supported
UNDOCUMENTED
E: Fix adapt does not support bond_style hybrid
UNDOCUMENTED
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.
E: Could not find fix adapt storage fix ID
This should not happen unless you explicitly deleted
a secondary fix that fix adapt created internally.
*/