git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3590 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_msd_molecule.h

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+/* ----------------------------------------------------------------------
+   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_MSD_MOLECULE_H
+#define COMPUTE_MSD_MOLECULE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeMSDMolecule : public Compute {
+ public:
+  ComputeMSDMolecule(class LAMMPS *, int, char **);
+  ~ComputeMSDMolecule();
+  void init();
+  void compute_array();
+  double memory_usage();
+
+ private:
+  int nmolecules;
+  int idlo,idhi;
+  int firstflag;
+
+  double *massproc,*masstotal;
+  double **com,**comall,**cominit;
+  double **msd;
+};
+
+}
+
+#endif