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set.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(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
Density must be > 0.0.
E: Invalid volume in set command
Volume must be > 0.0.
E: Cannot set non-zero image flag for non-periodic dimension
Self-explanatory.
E: Cannot set meso/e for this atom style
Self-explanatory.
E: Cannot set meso/cv for this atom style
Self-explanatory.
E: Cannot set meso/rho for this atom style
Self-explanatory.
E: Cannot set smd/mass/density for this atom style
Self-explanatory.
E: Cannot set smd/contact/radius for this atom style
Self-explanatory.
E: Cannot set dpd/theta for this atom style
Self-explanatory.
E: Set command integer vector does not exist
Self-explanatory.
E: Set command floating point vector does not exist
Self-explanatory.
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 quaternion with xy components for 2d system
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
The bond, angle, etc types cannot be changed for this atom style since
they are static settings in the molecule template files.
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
Self-explanatory.
E: Variable for set command is invalid style
Only atom-style variables can be used.
*/

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