148 lines
3.3 KiB
C++
148 lines
3.3 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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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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#ifdef FIX_CLASS
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// clang-format off
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FixStyle(adapt,FixAdapt);
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// clang-format on
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#else
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#ifndef LMP_FIX_ADAPT_H
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#define LMP_FIX_ADAPT_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixAdapt : public Fix {
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public:
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int diamflag; // 1 if atom diameters will vary, for AtomVecGranular
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int chgflag;
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FixAdapt(class LAMMPS *, int, char **);
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~FixAdapt();
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int setmask();
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void post_constructor();
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void init();
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void setup_pre_force(int);
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void pre_force(int);
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void post_run();
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void setup_pre_force_respa(int, int);
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void pre_force_respa(int, int, int);
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void set_arrays(int);
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void write_restart(FILE *);
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void restart(char *);
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private:
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int nadapt, resetflag, scaleflag, massflag;
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int anypair, anybond;
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int nlevels_respa;
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char *id_fix_diam, *id_fix_chg;
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class FixStore *fix_diam, *fix_chg;
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double previous_diam_scale, previous_chg_scale;
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int discflag;
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struct Adapt {
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int which, ivar;
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char *var;
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char *pstyle, *pparam;
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char *bstyle, *bparam;
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int ilo, ihi, jlo, jhi;
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int pdim, bdim;
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double *scalar, scalar_orig;
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double *vector, *vector_orig;
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double **array, **array_orig;
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int aparam;
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class Pair *pair;
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class Bond *bond;
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};
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Adapt *adapt;
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double *kspace_scale;
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void change_settings();
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void restore_settings();
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use dynamic group with fix adapt atom
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This is not yet supported.
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E: Variable name for fix adapt does not exist
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Self-explanatory.
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E: Variable for fix adapt is invalid style
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Only equal-style variables can be used.
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E: Fix adapt pair style does not exist
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Self-explanatory
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E: Fix adapt pair style param not supported
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The pair style does not know about the parameter you specified.
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E: Fix adapt pair style param is not compatible
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Self-explanatory
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E: Fix adapt type pair range is not valid for pair hybrid sub-style
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Self-explanatory.
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E: Fix adapt bond style does not exist
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UNDOCUMENTED
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E: Fix adapt bond style param not supported
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UNDOCUMENTED
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E: Fix adapt does not support bond_style hybrid
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UNDOCUMENTED
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E: Fix adapt kspace style does not exist
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Self-explanatory.
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E: Fix adapt requires atom attribute diameter
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The atom style being used does not specify an atom diameter.
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E: Fix adapt requires atom attribute charge
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The atom style being used does not specify an atom charge.
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E: Could not find fix adapt storage fix ID
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This should not happen unless you explicitly deleted
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a secondary fix that fix adapt created internally.
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*/
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