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lammps/src/set.h
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set.h
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/* ----------------------------------------------------------------------
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(set,Set)
#else
#ifndef LMP_SET_H
#define LMP_SET_H
#include "pointers.h"
namespace LAMMPS_NS {
class Set : protected Pointers {
public:
Set(class LAMMPS *lmp) : Pointers(lmp) {};
void command(int, char **);
private:
char *id;
int *select;
int style,ivalue,newtype,count,index_custom;
int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag;
double dvalue,xvalue,yvalue,zvalue,wvalue,fraction;
int varflag,varflag1,varflag2,varflag3,varflag4;
int ivar1,ivar2,ivar3,ivar4;
double *vec1,*vec2,*vec3,*vec4;
void selection(int);
void set(int);
void setrandom(int);
void topology(int);
void varparse(char *, int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Set command before simulation box is defined
The set command cannot be used before a read_data, read_restart,
or create_box command.
E: Set command with no atoms existing
No atoms are yet defined so the set command cannot be used.
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 value in set command
The value specified for the setting is invalid, likely because it is
too small or too large.
E: Invalid random number seed in set command
Random number seed must be > 0.
E: Cannot set this attribute for this atom style
The attribute being set does not exist for the defined atom style.
E: Invalid dipole length in set command
Self-explanatory.
E: Invalid density in set command
UNDOCUMENTED
E: Invalid volume in set command
UNDOCUMENTED
E: Cannot set non-zero image flag for non-periodic dimension
Self-explanatory.
E: Cannot set meso_rho for this atom style
Self-explanatory.
E: Set command integer vector does not exist
UNDOCUMENTED
E: Set command floating point vector does not exist
UNDOCUMENTED
E: Cannot use set atom with no atom IDs defined
Atom IDs are not defined, so they cannot be used to identify an atom.
E: Cannot use set mol with no molecule IDs defined
Self-explanatory.
E: Could not find set group ID
Group ID specified in set command does not exist.
E: Set region ID does not exist
Region ID specified in set command does not exist.
E: Invalid mass in set command
Self-explanatory.
E: Invalid diameter in set command
Self-explanatory.
E: Invalid shape in set command
Self-explanatory.
E: Invalid length in set command
Self-explanatory.
E: Cannot set quaternion for atom that has none
Self-explanatory.
E: Cannot set theta for atom that is not a line
Self-explanatory.
E: Cannot set bond topology types for atom style template
UNDOCUMENTED
E: Bond atom missing in set command
The set command cannot find one or more atoms in a particular bond on
a particular processor. The pairwise cutoff is too short or the atoms
are too far apart to make a valid bond.
E: Angle atom missing in set command
The set command cannot find one or more atoms in a particular angle on
a particular processor. The pairwise cutoff is too short or the atoms
are too far apart to make a valid angle.
E: Dihedral atom missing in set command
The set command cannot find one or more atoms in a particular dihedral
on a particular processor. The pairwise cutoff is too short or the
atoms are too far apart to make a valid dihedral.
E: Improper atom missing in set command
The set command cannot find one or more atoms in a particular improper
on a particular processor. The pairwise cutoff is too short or the
atoms are too far apart to make a valid improper.
E: Variable name for set command does not exist
UNDOCUMENTED
E: Variable for set command is invalid style
UNDOCUMENTED
*/
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