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lammps/src/create_atoms.h
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create_atoms.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_atoms,CreateAtoms)
#else
#ifndef LMP_CREATE_ATOMS_H
#define LMP_CREATE_ATOMS_H
#include "pointers.h"
namespace LAMMPS_NS {
class CreateAtoms : protected Pointers {
public:
CreateAtoms(class LAMMPS *);
void command(int, char **);
private:
int ntype,style,mode,nregion,nbasis,nrandom,seed;
int *basistype;
double xone[3],quatone[4];
int remapflag;
int varflag,vvar,xvar,yvar,zvar;
char *vstr,*xstr,*ystr,*zstr;
char *xstr_copy,*ystr_copy,*zstr_copy;
class Molecule *onemol;
class RanMars *ranmol;
int triclinic;
double sublo[3],subhi[3]; // epsilon-extended proc sub-box for adding atoms
void add_single();
void add_random();
void add_lattice();
void add_molecule(double *, double * = NULL);
int vartest(double *); // evaluate a variable with new atom position
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Create_atoms command before simulation box is defined
The create_atoms command cannot be used before a read_data,
read_restart, or create_box command.
E: Cannot create_atoms after reading restart file with per-atom info
The per-atom info was stored to be used when by a fix that you may
re-define. If you add atoms before re-defining the fix, then there
will not be a correct amount of per-atom info.
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: Create_atoms region ID does not exist
A region ID used in the create_atoms command does not exist.
E: Invalid basis setting in create_atoms command
The basis index must be between 1 to N where N is the number of basis
atoms in the lattice. The type index must be between 1 to N where N
is the number of atom types.
E: Molecule template ID for create_atoms does not exist
Self-explantory.
W: Molecule template for create_atoms has multiple molecules
The create_atoms command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Cannot use create_atoms rotate unless single style
Self-explanatory.
E: Invalid create_atoms rotation vector for 2d model
The rotation vector can only have a z component.
E: Invalid atom type in create_atoms command
The create_box command specified the range of valid atom types.
An invalid type is being requested.
E: Create_atoms molecule must have coordinates
The defined molecule does not specify coordinates.
E: Create_atoms molecule must have atom types
The defined molecule does not specify atom types.
E: Invalid atom type in create_atoms mol command
The atom types in the defined molecule are added to the value
specified in the create_atoms command, as an offset. The final value
for each atom must be between 1 to N, where N is the number of atom
types.
E: Create_atoms molecule has atom IDs, but system does not
The atom_style id command can be used to force atom IDs to be stored.
E: Incomplete use of variables in create_atoms command
The var and set options must be used together.
E: Variable name for create_atoms does not exist
Self-explanatory.
E: Variable for create_atoms is invalid style
The variables must be equal-style variables.
E: Cannot create atoms with undefined lattice
Must use the lattice command before using the create_atoms
command.
E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
E: No overlap of box and region for create_atoms
Self-explanatory.
*/
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