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fix_bond_create.h
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Wed, Nov 13, 15:42

fix_bond_create.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/create,FixBondCreate)
#else
#ifndef LMP_FIX_BOND_CREATE_H
#define LMP_FIX_BOND_CREATE_H
#include "fix.h"
namespace LAMMPS_NS {
class FixBondCreate : public Fix {
public:
FixBondCreate(class LAMMPS *, int, char **);
~FixBondCreate();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
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 *);
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
double compute_vector(int);
double memory_usage();
private:
int me;
int iatomtype,jatomtype;
int btype,seed;
int imaxbond,jmaxbond;
int inewtype,jnewtype;
double cutsq,fraction;
int atype,dtype,itype;
int angleflag,dihedralflag,improperflag;
int overflow;
tagint lastcheck;
// type detector classes for inferring type from constituing atom types
class TypeDetector *angle_detector, *dihedral_detector, *improper_detector;
int *bondcount;
int createcount,createcounttotal;
int nmax;
tagint *partner,*finalpartner;
double *distsq,*probability;
int ncreate,maxcreate;
tagint **created;
tagint *copy;
class RanMars *random;
class NeighList *list;
int countflag,commflag;
int nlevels_respa;
int nangles,ndihedrals,nimpropers;
void check_ghosts();
void update_topology();
void rebuild_special_one(int);
void create_angles(int);
void create_dihedrals(int);
void create_impropers(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 atom type in fix bond/create command
Self-explanatory.
E: Invalid bond type in fix bond/create command
Self-explanatory.
E: Cannot use fix bond/create with non-molecular systems
Only systems with bonds that can be changed can be used. Atom_style
template does not qualify.
E: Inconsistent iparam/jparam values in fix bond/create command
If itype and jtype are the same, then their maxbond and newtype
settings must also be the same.
E: Fix bond/create cutoff is longer than pairwise cutoff
This is not allowed because bond creation is done using the
pairwise neighbor list.
E: Fix bond/create angle type is invalid
Self-explanatory.
E: Fix bond/create dihedral type is invalid
Self-explanatory.
E: Fix bond/create improper type is invalid
Self-explanatory.
E: Cannot yet use fix bond/create with this improper style
This is a current restriction in LAMMPS.
E: Fix bond/create 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.
E: New bond exceeded bonds per atom in fix bond/create
See the read_data command for info on setting the "extra bond per
atom" header value to allow for additional bonds to be formed.
E: New bond exceeded special list size in fix bond/create
See the special_bonds extra command for info on how to leave space in
the special bonds list to allow for additional bonds to be formed.
E: Fix bond/create induced too many angles/dihedrals/impropers per atom
See the read_data command for info on setting the "extra angle per
atom", etc header values to allow for additional angles, etc to be
formed.
E: Special list size exceeded in fix bond/create
See the read_data command for info on setting the "extra special per
atom" header value to allow for additional special values to be
stored.
*/

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