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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(adf,ComputeADF)
#else
#ifndef LMP_COMPUTE_ADF_H
#define LMP_COMPUTE_ADF_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeADF : public Compute {
public:
ComputeADF(class LAMMPS *, int, char **);
~ComputeADF();
void init();
void init_list(int, class NeighList *);
void compute_array();
private:
int nbin; // # of adf bins
int ntriples; // # of adf triples
double deltax,deltaxinv; // bin width and inverse-width
int *ilo,*ihi,*jlo,*jhi,*klo,*khi;
double **hist; // histogram bins
double **histall; // summed histogram bins across all procs
double *rcutinnerj, *rcutinnerk; // list of inner cutoffs
double *rcutouterj, *rcutouterk; // list of outer cutoffs
class NeighList *list; // full neighbor list
int *iatomcount; // local number of central atoms
int *iatomcountall; // total number of central atoms
int **iatomflag; // 1 if type is central atom in ADF
int *maxjatom, *maxkatom; // allocated size jatom, katom neighlist
int *numjatom, *numkatom; // actual size of jatom, katom neighlist
int **neighjatom, **neighkatom;// list of short neighbor lists
int **jatomflag, **katomflag; // 1 if type is neighbor atom in ADF
int *maxjkatom; // allocated size short neighlist
int *numjkatom; // actual size of short neighlist
int **neighjkatom; // list of short neighbor lists
int **bothjkatom; // 1 if atom is in both jatom and katom lists
double ***delrjkatom; // list of 4-vectors: delx, dely, delx, and 1/r
double rad2deg; // conversion factor from radians to degrees
int ordinate_style; // DEGREE, RADIAN, or COSINE
int cutflag; // 1 if at least one outer cutoff specified
};
}
#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 adf requires a pair style be defined or outer cutoff specified
Self-explanatory.
E: Compute adf cutoff exceeds ghost atom range - use comm_modify cutoff command
Self-explanatary.
*/