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fix_pour.h
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Tue, Nov 5, 21:31

fix_pour.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 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 {
friend class PairGranHertzHistory;
friend class PairGranHertzHistoryOMP;
friend class PairGranHooke;
friend class PairGranHookeOMP;
friend class PairGranHookeHistory;
friend class PairGranHookeHistory2;
friend class PairGranHookeHistoryOMP;
friend class PairGranHookeCuda;
public:
FixPour(class LAMMPS *, int, char **);
~FixPour();
int setmask();
void init();
void pre_exchange();
void reset_dt();
private:
int ninsert,ntype,seed;
int iregion,mode,idnext,dstyle,npoly,rigidflag;
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;
class Molecule *onemol;
int natom;
double **coords;
int *imageflags;
class FixRigidSmall *fixrigid;
int me,nprocs;
int *recvcounts,*displs;
int nfreq,nfirst,ninserted,nper;
double lo_current,hi_current;
int 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: Fix pour region ID does not exist
Self-explanatory.
E: Fix pour polydisperse fractions do not sum to 1.0
UNDOCUMENTED
E: Must specify a region in fix pour
The region keyword must be specified with this fix.
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
Region specified with fix pour command extends outside the global
simulation box.
E: Must use a z-axis cylinder with fix pour
The axis of the cylinder region used with the fix pour command must
be oriented along the z dimension.
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: No fix gravity defined for fix pour
Cannot add poured particles without gravity to move them.
E: Cannot use fix pour with triclinic box
This feature is not yet supported.
E: Gravity must point in -z to use with fix pour in 3d
Gravity must be pointing "down" in a 3d box, i.e. theta = 180.0.
E: Gravity must point in -y to use with fix pour in 2d
Gravity must be pointing "down" in a 2d box.
E: Gravity changed since fix pour was created
Gravity must be static and not dynamic for use with fix pour.
W: Less insertions than requested
Less atom insertions occurred on this timestep due to the fix pour
command than were scheduled. This is probably because there were too
many overlaps detected.
E: Cannot change timestep with fix pour
This fix pre-computes some values based on the timestep, so it cannot
be changed during a simulation run.
*/

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