82 lines
2.1 KiB
C++
82 lines
2.1 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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#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 chgflag;
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FixAdapt(class LAMMPS *, int, char **);
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~FixAdapt() override;
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int setmask() override;
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void post_constructor() override;
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void init() override;
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void setup_pre_force(int) override;
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void pre_force(int) override;
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void post_run() override;
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void setup_pre_force_respa(int, int) override;
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void pre_force_respa(int, int, int) override;
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void set_arrays(int) override;
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void write_restart(FILE *) override;
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void restart(char *) override;
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private:
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int nadapt, resetflag, scaleflag, massflag;
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int anypair, anybond, anyangle;
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int nlevels_respa;
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char *id_fix_diam, *id_fix_chg;
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class FixStoreAtom *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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char *astyle, *aparam;
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int ilo, ihi, jlo, jhi;
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int pdim, bdim, adim;
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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 atomparam;
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class Pair *pair;
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class Bond *bond;
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class Angle *angle;
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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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