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

src/compute_property_chunk.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(property/chunk,ComputePropertyChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_CHUNK_MOLECULE_H
+#define LMP_COMPUTE_CHUNK_MOLECULE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputePropertyChunk : public Compute {
+ public:
+  ComputePropertyChunk(class LAMMPS *, int, char **);
+  ~ComputePropertyChunk();
+  void init();
+  void compute_vector();
+  void compute_array();
+
+  void lock_enable();
+  void lock_disable();
+  int lock_length();
+  void lock(class Fix *, bigint, bigint);
+  void unlock(class Fix *);
+
+  double memory_usage();
+
+ private:
+  int nchunk,maxchunk;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+  int *ichunk;
+
+  int nvalues,countflag;
+  double *buf;
+  int *count_one,*count_all;
+
+  void allocate();
+
+  typedef void (ComputePropertyChunk::*FnPtrPack)(int);
+  FnPtrPack *pack_choice;              // ptrs to pack functions
+
+  void pack_count(int);
+  void pack_id(int);
+  void pack_coord1(int);
+  void pack_coord2(int);
+  void pack_coord3(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.
+
+E: Compute property/molecule requires molecular atom style
+
+Self-explanatory.
+
+E: Invalid keyword in compute property/molecule command
+
+Self-explanatory.
+
+E: Molecule count changed in compute property/molecule
+
+Number of molecules must remain constant over time.
+
+*/