git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13098 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_chunk_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(chunk/atom,ComputeChunkAtom)
+
+#else
+
+#ifndef LMP_COMPUTE_CHUNK_ATOM_H
+#define LMP_COMPUTE_CHUNK_ATOM_H
+
+#include "compute.h"
+#include <map>
+
+namespace LAMMPS_NS {
+
+class ComputeChunkAtom : public Compute {
+ public:
+  int nchunk,ncoord,compress,idsflag,lockcount;
+  int computeflag;    // 1 if this compute invokes other computes
+  double chunk_volume_scalar;
+  double *chunk_volume_vec;
+  double **coord;
+  int *ichunk,*chunkID;
+
+  ComputeChunkAtom(class LAMMPS *, int, char **);
+  ~ComputeChunkAtom();
+  void init();
+  void setup();
+  void compute_peratom();
+  void set_arrays(int);
+  double memory_usage();
+
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+  int setup_chunks();
+  void compute_ichunk();
+
+ private:
+  int which,binflag;
+  int regionflag,nchunksetflag,nchunkflag,discard;
+  int limit,limitstyle,limitfirst;
+  int scaleflag;
+  double xscale,yscale,zscale;
+  int argindex;
+  char *cfvid;
+
+  int ndim;
+  int dim[3],originflag[3],nlayers[3];
+  int minflag[3],maxflag[3];
+  double origin[3],delta[3];
+  double offset[3],invdelta[3];
+  double minvalue[3],maxvalue[3];
+
+  char *idregion;
+  class Region *region;
+
+  class Compute *cchunk;
+  class Fix *fchunk;
+  int vchunk;
+  int maxvar;
+  double *varatom;
+
+  char *id_fix;
+  class FixStore *fixstore;
+
+  class Fix *lockfix;         // ptr to FixAveChunk that is locking out setups
+                              // NULL if no lock currently in place
+  bigint lockstart,lockstop;  // timesteps for start and stop of locking
+
+  bigint invoked_setup;    // last timestep setup_chunks and nchunk calculated
+  bigint invoked_ichunk;   // last timestep ichunk values calculated
+  int nmax,nmaxint;
+  double *chunk;
+
+  int molcheck;              // one-time check if all molecule atoms in chunk
+  int *exclude;              // 1 if atom is not assigned to any chunk
+  std::map<int,int> *hash;   // store original chunks IDs before compression
+
+  // static variable for ring communication callback to access class data
+  // callback functions for ring communication
+
+  static ComputeChunkAtom *cptr;
+  static void idring(int, char *);
+
+  void assign_chunk_ids();
+  void compress_chunk_ids();
+  void check_molecules();
+  int setup_bins();
+  void bin_volumes();
+  void atom2bin1d();
+  void atom2bin2d();
+  void atom2bin3d();
+  void readdim(int, char **, int, int);
+};
+
+}
+
+#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.
+
+W: More than one compute ke/atom
+
+It is not efficient to use compute ke/atom more than once.
+
+*/