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fix_bond_break.h
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Sat, Jun 8, 08:25

fix_bond_break.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(bond/break,FixBondBreak)
#else
#ifndef LMP_FIX_BOND_BREAK_H
#define LMP_FIX_BOND_BREAK_H
#include "fix.h"
namespace LAMMPS_NS {
class FixBondBreak : public Fix {
public:
FixBondBreak(class LAMMPS *, int, char **);
~FixBondBreak();
int setmask();
void init();
void post_integrate();
void post_integrate_respa(int,int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double compute_vector(int);
double memory_usage();
private:
int me,nprocs;
int btype,seed;
double cutoff,cutsq,fraction;
int angleflag,dihedralflag,improperflag;
bigint lastcheck;
int breakcount,breakcounttotal;
int nmax;
tagint *partner,*finalpartner;
double *distsq,*probability;
int nbreak,maxbreak;
tagint **broken;
tagint *copy;
class RanMars *random;
int nlevels_respa;
int commflag;
int nbroken;
int nangles,ndihedrals,nimpropers;
void check_ghosts();
void update_topology();
void break_angles(int, tagint, tagint);
void break_dihedrals(int, tagint, tagint);
void break_impropers(int, tagint, tagint);
void rebuild_special_one(int);
int dedup(int, int, tagint *);
// DEBUG
void print_bb();
void print_copy(const char *, tagint, int, int, int, 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: Invalid bond type in fix bond/break command
Self-explanatory.
E: Cannot use fix bond/break with non-molecular systems
Only systems with bonds that can be changed can be used. Atom_style
template does not qualify.
E: Cannot yet use fix bond/break with this improper style
This is a current restriction in LAMMPS.
E: Fix bond/break needs ghost atoms from further away
This is because the fix needs to walk bonds to a certain distance to
acquire needed info, The comm_modify cutoff command can be used to
extend the communication range.
*/

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