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fix_pour.h
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Thu, Jun 27, 08:21

fix_pour.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(pour,FixPour)
#else
#ifndef LMP_FIX_POUR_H
#define LMP_FIX_POUR_H
#include "fix.h"
namespace LAMMPS_NS {
class FixPour : public Fix {
public:
FixPour(class LAMMPS *, int, char **);
~FixPour();
int setmask();
void init();
void pre_exchange();
void reset_dt();
void *extract(const char *, int &);
private:
int ninsert,ntype,seed;
int iregion,mode,idnext,dstyle,npoly,rigidflag,shakeflag;
double radius_one,radius_max;
double radius_lo,radius_hi;
double *radius_poly,*frac_poly;
double density_lo,density_hi;
double volfrac;
int maxattempt;
int region_style;
double rate;
double vxlo,vxhi,vylo,vyhi,vy,vz;
double xlo,xhi,ylo,yhi,zlo,zhi;
double xc,yc,rc;
double grav;
char *idrigid,*idshake;
class Molecule **onemols;
int nmol,natom_max;
double molradius_max;
double *molfrac;
double **coords;
imageint *imageflags;
class Fix *fixrigid,*fixshake;
double oneradius;
int me,nprocs;
int *recvcounts,*displs;
int nfreq,nfirst,ninserted,nper;
double lo_current,hi_current;
tagint maxtag_all,maxmol_all;
class RanPark *random,*random2;
void find_maxid();
int overlap(int);
int outside(int, double, double, double);
void xyz_random(double, double *);
double radius_sample();
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: Fix pour requires atom attributes radius, rmass
The atom style defined does not have these attributes.
E: Invalid atom type in fix pour command
Self-explanatory.
E: Must specify a region in fix pour
Self-explanatory.
E: Fix pour region does not support a bounding box
Not all regions represent bounded volumes. You cannot use
such a region with the fix pour command.
E: Fix pour region cannot be dynamic
Only static regions can be used with fix pour.
E: Insertion region extends outside simulation box
Self-explanatory.
E: Must use a z-axis cylinder region with fix pour
Self-explanatory.
E: Must use a block or cylinder region with fix pour
Self-explanatory.
E: Must use a block region with fix pour for 2d simulations
Self-explanatory.
E: Cannot use fix_pour unless atoms have IDs
Self-explanatory.
E: Fix pour molecule must have coordinates
The defined molecule does not specify coordinates.
E: Fix pour molecule must have atom types
The defined molecule does not specify atom types.
E: Invalid atom type in fix pour 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 pour molecule template ID must be same as atom style template ID
When using atom_style template, you cannot pour molecules that are
not in that template.
E: Cannot use fix pour rigid and not molecule
Self-explanatory.
E: Cannot use fix pour shake and not molecule
Self-explanatory.
E: Cannot use fix pour rigid and shake
These two attributes are conflicting.
E: No fix gravity defined for fix pour
Gravity is required to use fix pour.
E: Cannot use fix pour with triclinic box
This option is not yet supported.
E: Gravity must point in -z to use with fix pour in 3d
Self-explanatory.
E: Gravity must point in -y to use with fix pour in 2d
Self-explanatory.
E: Gravity changed since fix pour was created
The gravity vector defined by fix gravity must be static.
E: Fix pour rigid fix does not exist
Self-explanatory.
E: Fix pour and fix rigid/small not using same molecule template ID
Self-explanatory.
E: Fix pour shake fix does not exist
Self-explanatory.
E: Fix pour and fix shake not using same molecule template ID
Self-explanatory.
W: Less insertions than requested
The fix pour command was unsuccessful at finding open space
for as many particles as it tried to insert.
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: Fix pour region ID does not exist
Self-explanatory.
E: Molecule template ID for fix pour does not exist
Self-explanatory.
W: Molecule template for fix pour has multiple molecules
The fix pour command will only create molecules of a single type,
i.e. the first molecule in the template.
E: Fix pour polydisperse fractions do not sum to 1.0
Self-explanatory.
E: Cannot change timestep with fix pour
This is because fix pour pre-computes the time delay for particles to
fall out of the insertion volume due to gravity.
*/

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