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fix_restrain.h
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Mon, Nov 11, 16:59

fix_restrain.h
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/* -*- 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(restrain,FixRestrain)
#else
#ifndef LMP_FIX_RESTRAIN_H
#define LMP_FIX_RESTRAIN_H
#include "fix.h"
namespace LAMMPS_NS {
class FixRestrain : public Fix {
public:
FixRestrain(class LAMMPS *, int, char **);
~FixRestrain();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
private:
int ilevel_respa;
int nrestrain,maxrestrain;
int *rstyle;
int **ids;
double *kstart,*kstop,*target;
double *cos_target,*sin_target;
double energy,energy_all;
void restrain_bond(int);
void restrain_angle(int);
void restrain_dihedral(int);
};
}
#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: Fix restrain requires an atom map, see atom_modify
Self-explanatory.
E: Restrain atoms %d %d missing on proc %d at step %ld
The 2 atoms in a restrain bond specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
E: Restrain atoms %d %d %d missing on proc %d at step %ld
The 3 atoms in a restrain angle specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
E: Restrain atoms %d %d %d %d missing on proc %d at step %ld
The 4 atoms in a restrain dihedral specified by the fix restrain
command are not all accessible to a processor. This probably means an
atom has moved too far.
W: Restrain problem: %d %ld %d %d %d %d
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/

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