lammps/src/fix_recenter.h

72 lines
1.8 KiB
C++

/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(recenter,FixRecenter)
#else
#ifndef LMP_FIX_RECENTER_H
#define LMP_FIX_RECENTER_H
#include "fix.h"
namespace LAMMPS_NS {
class FixRecenter : public Fix {
public:
FixRecenter(class LAMMPS *, int, char **);
int setmask();
void init();
void initial_integrate(int);
void initial_integrate_respa(int, int, int);
double compute_scalar();
double compute_vector(int);
private:
int group2bit,scaleflag;
int xflag,yflag,zflag;
int xinitflag,yinitflag,zinitflag;
int nlevels_respa;
double xcom,ycom,zcom,xinit,yinit,zinit,masstotal,distance,shift[3];
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Could not find fix recenter group ID
A group ID used in the fix recenter command does not exist.
E: Fix recenter group has no atoms
Self-explanatory.
W: Fix recenter should come after all other integration fixes
Other fixes may change the position of the center-of-mass, so
fix recenter should come last.
*/