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

src/compute_temp_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(temp/chunk,ComputeTempChunk)
+
+#else
+
+#ifndef LMP_COMPUTE_TEMP_CHUNK_H
+#define LMP_COMPUTE_TEMP_CHUNK_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeTempChunk : public Compute {
+ public:
+  ComputeTempChunk(class LAMMPS *, int, char **);
+  ~ComputeTempChunk();
+  void init();
+  void compute_vector();
+
+  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,comflag,biasflag;
+  char *idchunk;
+  class ComputeChunkAtom *cchunk;
+  double adof,cdof;
+  char *id_bias;
+  class Compute *tbias;     // ptr to additional bias compute
+
+  double *ke,*keall;
+  int *count,*countall;
+  double *massproc,*masstotal;
+  double **vcm,**vcmall;
+
+  void vcm_compute();
+  void allocate();
+};
+
+}
+
+#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 com/molecule requires molecular atom style
+
+Self-explanatory.
+
+E: Molecule count changed in compute com/molecule
+
+Number of molecules must remain constant over time.
+
+*/