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compute_voronoi_atom.h
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Sun, Jun 2, 20:31

compute_voronoi_atom.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 COMPUTE_CLASS
ComputeStyle(voronoi/atom,ComputeVoronoi)
#else
#ifndef LMP_COMPUTE_VORONOI_H
#define LMP_COMPUTE_VORONOI_H
#include "compute.h"
#include "voro++.hh"
namespace LAMMPS_NS {
class ComputeVoronoi : public Compute {
public:
ComputeVoronoi(class LAMMPS *, int, char **);
~ComputeVoronoi();
void init();
void compute_peratom();
void compute_vector();
double memory_usage();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
private:
voro::container *con_mono;
voro::container_poly *con_poly;
void buildCells();
void checkOccupation();
void loopCells();
void processCell(voro::voronoicell_neighbor&, int);
int nmax, rmax, maxedge, sgroupbit;
char *radstr;
double fthresh, ethresh;
double **voro;
double *edge, *sendvector, *rfield;
enum { VOROSURF_NONE, VOROSURF_ALL, VOROSURF_GROUP } surface;
bool onlyGroup, occupation;
tagint *tags;
int *occvec, *sendocc, *lroot, *lnext, lmax, oldnatoms, oldnall;
};
}
#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: Could not find compute/voronoi surface group ID
Self-explanatory.
E: Illegal compute voronoi/atom command (occupation and (surface or edges))
Self-explanatory.
E: Variable name for voronoi radius does not exist
Self-explanatory.
E: Variable for voronoi radius is not atom style
Self-explanatory.
E: Voro++ error: narea and neigh have a different size
This error is returned by the Voro++ library.
*/

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