102 lines
2.8 KiB
C++
102 lines
2.8 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(restrain,FixRestrain);
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// clang-format on
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#else
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#ifndef LMP_FIX_RESTRAIN_H
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#define LMP_FIX_RESTRAIN_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixRestrain : public Fix {
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public:
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FixRestrain(class LAMMPS *, int, char **);
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~FixRestrain() 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 compute_vector(int) override;
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private:
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int ilevel_respa;
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int nrestrain, maxrestrain;
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int *rstyle;
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int *mult;
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tagint **ids;
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double *kstart, *kstop, *deqstart, *deqstop, *target;
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double *cos_target, *sin_target;
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double energy, energy_all;
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double ebond, ebond_all;
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double elbound, elbound_all;
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double eangle, eangle_all;
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double edihed, edihed_all;
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void restrain_bond(int);
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void restrain_lbound(int);
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void restrain_angle(int);
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void restrain_dihedral(int);
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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: Fix restrain requires an atom map, see atom_modify
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Self-explanatory.
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E: Restrain atoms %d %d missing on proc %d at step %ld
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The 2 atoms in a restrain bond specified by the fix restrain
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command are not all accessible to a processor. This probably means an
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atom has moved too far.
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E: Restrain atoms %d %d %d missing on proc %d at step %ld
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The 3 atoms in a restrain angle specified by the fix restrain
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command are not all accessible to a processor. This probably means an
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atom has moved too far.
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E: Restrain atoms %d %d %d %d missing on proc %d at step %ld
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The 4 atoms in a restrain dihedral specified by the fix restrain
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command are not all accessible to a processor. This probably means an
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atom has moved too far.
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W: Restrain problem: %d %ld %d %d %d %d
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Conformation of the 4 listed dihedral atoms is extreme; you may want
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to check your simulation geometry.
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*/
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