git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3616 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_property_molecule.h

@@ -0,0 +1,44 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef COMPUTE_PROPERTY_MOLECULE_H
+#define COMPUTE_PROPERTY_MOLECULE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputePropertyMolecule : public Compute {
+ public:
+  ComputePropertyMolecule(class LAMMPS *, int, char **);
+  ~ComputePropertyMolecule();
+  void init();
+  void compute_vector();
+  void compute_array();
+  double memory_usage();
+
+ private:
+  int nvalues,nmolecules;
+  int idlo,idhi;
+
+  double *buf;
+
+  typedef void (ComputePropertyMolecule::*FnPtrPack)(int);
+  FnPtrPack *pack_choice;              // ptrs to pack functions
+
+  void pack_mol(int);
+};
+
+}
+
+#endif