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compute_coord_atom.h
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Wed, Jun 19, 09:51

compute_coord_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(coord/atom,ComputeCoordAtom)
#else
#ifndef LMP_COMPUTE_COORD_ATOM_H
#define LMP_COMPUTE_COORD_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeCoordAtom : public Compute {
public:
ComputeCoordAtom(class LAMMPS *, int, char **);
~ComputeCoordAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double memory_usage();
enum {NONE,CUTOFF,ORIENT};
private:
int nmax,ncol;
double cutsq;
class NeighList *list;
int *typelo,*typehi;
double *cvec;
double **carray;
class ComputeOrientOrderAtom *c_orientorder;
char *id_orientorder;
double threshold;
double **normv;
int cstyle,nqlist,l;
};
}
#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: Compute coord/atom requires a pair style be defined
Self-explanatory.
E: Compute coord/atom cutoff is longer than pairwise cutoff
Cannot compute coordination at distances longer than the pair cutoff,
since those atoms are not in the neighbor list.
W: More than one compute coord/atom
It is not efficient to use compute coord/atom more than once.
*/

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