forked from lijiext/lammps
89 lines
2.9 KiB
C++
89 lines
2.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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ComputeStyle(adf,ComputeADF)
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#else
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#ifndef LMP_COMPUTE_ADF_H
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#define LMP_COMPUTE_ADF_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeADF : public Compute {
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public:
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ComputeADF(class LAMMPS *, int, char **);
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~ComputeADF();
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void init();
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void init_list(int, class NeighList *);
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void compute_array();
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private:
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int nbin; // # of adf bins
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int ntriples; // # of adf triples
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double deltax,deltaxinv; // bin width and inverse-width
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int *ilo,*ihi,*jlo,*jhi,*klo,*khi;
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double **hist; // histogram bins
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double **histall; // summed histogram bins across all procs
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double *rcutinnerj, *rcutinnerk; // list of inner cutoffs
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double *rcutouterj, *rcutouterk; // list of outer cutoffs
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class NeighList *list; // full neighbor list
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int *iatomcount; // local number of central atoms
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int *iatomcountall; // total number of central atoms
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int **iatomflag; // 1 if type is central atom in ADF
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int *maxjatom, *maxkatom; // allocated size jatom, katom neighlist
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int *numjatom, *numkatom; // actual size of jatom, katom neighlist
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int **neighjatom, **neighkatom;// list of short neighbor lists
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int **jatomflag, **katomflag; // 1 if type is neighbor atom in ADF
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int *maxjkatom; // allocated size short neighlist
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int *numjkatom; // actual size of short neighlist
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int **neighjkatom; // list of short neighbor lists
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int **bothjkatom; // 1 if atom is in both jatom and katom lists
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double ***delrjkatom; // list of 4-vectors: delx, dely, delx, and 1/r
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double rad2deg; // conversion factor from radians to degrees
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int ordinate_style; // DEGREE, RADIAN, or COSINE
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int cutflag; // 1 if at least one outer cutoff specified
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Compute adf requires a pair style be defined or outer cutoff specified
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Self-explanatory.
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E: Compute adf cutoff exceeds ghost atom range - use comm_modify cutoff command
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Self-explanatary.
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*/
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