84 lines
2.5 KiB
C++
84 lines
2.5 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(deform,FixDeform);
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// clang-format on
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#else
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#ifndef LMP_FIX_DEFORM_H
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#define LMP_FIX_DEFORM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixDeform : public Fix {
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public:
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int remapflag; // whether x,v are remapped across PBC
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int dimflag[6]; // which dims are deformed
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enum { NONE, FINAL, DELTA, SCALE, VEL, ERATE, TRATE, VOLUME, WIGGLE, VARIABLE, PRESSURE, PMEAN, ERATERS };
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enum { ONE_FROM_ONE, ONE_FROM_TWO, TWO_FROM_ONE };
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FixDeform(class LAMMPS *, int, char **);
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~FixDeform() override;
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int setmask() override;
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void init() override;
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void pre_exchange() override;
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void end_of_step() override;
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void virtual write_restart(FILE *) override;
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void virtual restart(char *buf) override;
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double memory_usage() override;
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protected:
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int triclinic, scaleflag, flipflag;
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int flip, flipxy, flipxz, flipyz;
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double *h_rate, *h_ratelo;
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int varflag; // 1 if VARIABLE option is used, 0 if not
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int kspace_flag; // 1 if KSpace invoked, 0 if not
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std::vector<Fix *> rfix; // pointers to rigid fixes
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class Irregular *irregular; // for migrating atoms after box flips
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struct Set {
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int style, substyle;
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double flo, fhi, ftilt;
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double dlo, dhi, dtilt;
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double scale, vel, rate;
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double amplitude, tperiod;
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double lo_initial, hi_initial;
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double lo_start, hi_start, lo_stop, hi_stop, lo_target, hi_target;
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double tilt_initial, tilt_start, tilt_stop, tilt_target, tilt_flip;
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double tilt_min, tilt_max;
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double vol_initial, vol_start;
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int fixed, dynamic1, dynamic2;
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char *hstr, *hratestr;
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int hvar, hratevar;
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};
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Set *set;
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std::vector<int> leftover_iarg;
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int iarg_options_start;
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void options(int, char **);
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void virtual apply_volume();
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void apply_strain();
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void update_domain();
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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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