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fix_deposit.h
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Sun, Nov 17, 04:31

fix_deposit.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(deposit,FixDeposit)
#else
#ifndef LMP_FIX_DEPOSIT_H
#define LMP_FIX_DEPOSIT_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixDeposit : public Fix {
public:
FixDeposit(class LAMMPS *, int, char **);
~FixDeposit();
int setmask();
void init();
void pre_exchange();
void write_restart(FILE *);
void restart(char *);
void *extract(const char *, int &);
private:
int ninsert,ntype,nfreq,seed;
int iregion,globalflag,localflag,maxattempt,rateflag,scaleflag,targetflag;
int mode,rigidflag,shakeflag,idnext,distflag;
double lo,hi,deltasq,nearsq,rate,sigma;
double vxlo,vxhi,vylo,vyhi,vzlo,vzhi;
double xlo,xhi,ylo,yhi,zlo,zhi,xmid,ymid,zmid;
double tx,ty,tz;
char *idregion;
char *idrigid,*idshake;
class Molecule **onemols;
int nmol,natom_max;
double *molfrac;
double **coords;
imageint *imageflags;
class Fix *fixrigid,*fixshake;
double oneradius;
int nfirst,ninserted;
tagint maxtag_all,maxmol_all;
class RanPark *random;
void find_maxid();
void options(int, char **);
};
}
#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 deposit command
Self-explanatory.
E: Must specify a region in fix deposit
The region keyword must be specified with this fix.
E: Fix deposit region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix deposit command.
E: Fix deposit region cannot be dynamic
Only static regions can be used with fix deposit.
E: Deposition region extends outside simulation box
Self-explanatory.
E: Cannot use fix_deposit unless atoms have IDs
Self-explanatory.
E: Fix deposit molecule must have coordinates
The defined molecule does not specify coordinates.
E: Fix deposit molecule must have atom types
The defined molecule does not specify atom types.
E: Invalid atom type in fix deposit 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: Fix deposit molecule template ID must be same as atom_style template ID
When using atom_style template, you cannot deposit molecules that are
not in that template.
E: Cannot use fix deposit rigid and not molecule
Self-explanatory.
E: Cannot use fix deposit shake and not molecule
Self-explanatory.
E: Cannot use fix deposit rigid and shake
These two attributes are conflicting.
E: Region ID for fix deposit does not exist
Self-explanatory.
E: Fix pour rigid fix does not exist
Self-explanatory.
E: Fix deposit and fix rigid/small not using same molecule template ID
Self-explanatory.
E: Fix deposit shake fix does not exist
Self-explanatory.
E: Fix deposit and fix shake not using same molecule template ID
Self-explanatory.
W: Fix deposit near setting < possible overlap separation %g
This test is performed for finite size particles with a diameter, not
for point particles. The near setting is smaller than the particle
diameter which can lead to overlaps.
W: Particle deposition was unsuccessful
The fix deposit command was not able to insert as many atoms as
needed. The requested volume fraction may be too high, or other atoms
may be in the insertion region.
E: Too many total atoms
See the setting for bigint in the src/lmptype.h file.
E: New atom IDs exceed maximum allowed ID
See the setting for tagint in the src/lmptype.h file.
E: Molecule template ID for fix deposit does not exist
Self-explanatory.
*/

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