92 lines
2.3 KiB
C++
92 lines
2.3 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(GROUP,FixGroup);
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// clang-format on
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#else
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#ifndef LMP_FIX_GROUP_H
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#define LMP_FIX_GROUP_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixGroup : public Fix {
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public:
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FixGroup(class LAMMPS *, int, char **);
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~FixGroup() 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 post_integrate() override;
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void post_integrate_respa(int, int) override;
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void *extract(const char *, int &) override;
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private:
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int gbit, gbitinverse;
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int regionflag, varflag, propflag, proptype;
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int iregion, ivar, iprop;
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char *idregion, *idvar, *idprop;
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class Region *region;
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int nlevels_respa;
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void set_group();
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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: Region ID for group dynamic does not exist
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Self-explanatory.
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E: Variable name for group dynamic does not exist
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Self-explanatory.
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E: Per atom property for group dynamic does not exist
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Self-explanatory.
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E: Group dynamic parent group cannot be dynamic
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Self-explanatory.
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E: Variable for group dynamic is invalid style
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The variable must be an atom-style variable.
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W: One or more dynamic groups may not be updated at correct point in timestep
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If there are other fixes that act immediately after the initial stage
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of time integration within a timestep (i.e. after atoms move), then
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the command that sets up the dynamic group should appear after those
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fixes. This will insure that dynamic group assignments are made
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after all atoms have moved.
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*/
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