mirror of https://github.com/lammps/lammps.git
72 lines
1.8 KiB
C++
72 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, 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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FixStyle(recenter,FixRecenter)
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#else
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#ifndef LMP_FIX_RECENTER_H
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#define LMP_FIX_RECENTER_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixRecenter : public Fix {
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public:
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FixRecenter(class LAMMPS *, int, char **);
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int setmask();
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void init();
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void initial_integrate(int);
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void initial_integrate_respa(int, int, int);
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double compute_scalar();
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double compute_vector(int);
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private:
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int group2bit,scaleflag;
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int xflag,yflag,zflag;
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int xinitflag,yinitflag,zinitflag;
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int nlevels_respa;
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double xcom,ycom,zcom,xinit,yinit,zinit,masstotal,distance,shift[3];
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};
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}
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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: Could not find fix recenter group ID
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A group ID used in the fix recenter command does not exist.
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E: Fix recenter group has no atoms
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Self-explanatory.
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W: Fix recenter should come after all other integration fixes
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Other fixes may change the position of the center-of-mass, so
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fix recenter should come last.
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*/
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