65 lines
1.9 KiB
C++
65 lines
1.9 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(spring/self,FixSpringSelf);
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// clang-format on
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#else
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#ifndef LMP_FIX_SPRING_SELF_H
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#define LMP_FIX_SPRING_SELF_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixSpringSelf : public Fix {
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public:
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enum { NONE, CONSTANT, EQUAL, ATOM };
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FixSpringSelf(class LAMMPS *, int, char **);
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~FixSpringSelf() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void min_setup(int) override;
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void post_force(int) override;
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void post_force_respa(int, int, int) override;
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void min_post_force(int) override;
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double compute_scalar() override;
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double memory_usage() 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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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 size_restart(int) override;
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int maxsize_restart() override;
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protected:
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double k, espring;
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double **xoriginal; // original coords of atoms
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char *kstr; // name of variable for K
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double *kval; // per-atom variable values for K
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int kvar, kstyle;
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int xflag, yflag, zflag;
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int ilevel_respa, maxatom;
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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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