86 lines
2.6 KiB
C++
86 lines
2.6 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(move,FixMove);
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// clang-format on
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#else
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#ifndef LMP_FIX_MOVE_H
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#define LMP_FIX_MOVE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixMove : public Fix {
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public:
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FixMove(class LAMMPS *, int, char **);
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~FixMove() override;
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int setmask() override;
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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void initial_integrate_respa(int, int, int) override;
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void final_integrate_respa(int, int) override;
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double memory_usage() override;
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void write_restart(FILE *) override;
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void restart(char *) override;
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void grow_arrays(int) override;
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void copy_arrays(int, int, int) override;
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void set_arrays(int) override;
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int pack_exchange(int, double *) override;
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int unpack_exchange(int, double *) override;
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int pack_restart(int, double *) override;
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void unpack_restart(int, int) override;
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int maxsize_restart() override;
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int size_restart(int) override;
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void reset_dt() override;
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private:
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char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr;
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int mstyle;
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int vxflag, vyflag, vzflag, axflag, ayflag, azflag;
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double vx, vy, vz, ax, ay, az;
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double period, omega_rotate;
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double point[3], axis[3], runit[3];
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double dt, dtv, dtf;
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int xvar, yvar, zvar, vxvar, vyvar, vzvar;
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int xvarstyle, yvarstyle, zvarstyle, vxvarstyle, vyvarstyle, vzvarstyle;
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int extra_flag, omega_flag, angmom_flag;
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int radius_flag, ellipsoid_flag, line_flag, tri_flag, body_flag;
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int theta_flag, quat_flag;
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int nlevels_respa, nrestart;
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int time_origin;
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double **xoriginal; // original coords of atoms
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double *toriginal; // original theta of atoms
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double **qoriginal; // original quat of atoms
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int displaceflag, velocityflag;
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int maxatom;
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double **displace, **velocity;
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class AtomVecEllipsoid *avec_ellipsoid;
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class AtomVecLine *avec_line;
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class AtomVecTri *avec_tri;
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class AtomVecBody *avec_body;
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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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