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create_bonds.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 COMMAND_CLASS
CommandStyle(create_bonds,CreateBonds)
#else
#ifndef LMP_CREATE_BONDS_H
#define LMP_CREATE_BONDS_H
#include "pointers.h"
namespace LAMMPS_NS {
class CreateBonds : protected Pointers {
public:
CreateBonds(class LAMMPS *);
void command(int, char **);
private:
int igroup,group1bit,group2bit;
int btype,atype,dtype;
tagint batom1,batom2,aatom1,aatom2,aatom3,datom1,datom2,datom3,datom4;
double rmin,rmax;
void many();
void single_bond();
void single_angle();
void single_dihedral();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Create_bonds command before simulation box is defined
Self-explanatory.
E: Cannot use create_bonds unless atoms have IDs
This command requires a mapping from global atom IDs to local atoms,
but the atoms that have been defined have no IDs.
E: Cannot use create_bonds with non-molecular system
Self-explanatory.
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: Cannot find create_bonds group ID
Self-explanatory.
E: Invalid bond type in create_bonds command
Self-explanatory.
E: Create_bonds requires a pair style be defined
Self-explanatory.
E: Create_bonds max distance > neighbor cutoff
Can only create bonds for atom pairs that will be in neighbor list.
W: Create_bonds max distance > minimum neighbor cutoff
This means atom pairs for some atom types may not be in the neighbor
list and thus no bond can be created between them.
E: Create_bonds command requires special_bonds 1-2 weights be 0.0
This is so that atom pairs that are already bonded to not appear in
the neighbor list.
E: Create_bonds command requires no kspace_style be defined
This is so that atom pairs that are already bonded to not appear
in the neighbor list.
E: New bond exceeded bonds per atom in create_bonds
See the read_data command for info on setting the "extra bond per
atom" header value to allow for additional bonds to be formed.
*/
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