git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3551 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_rdf.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_RDF_H
+#define COMPUTE_RDF_H
+
+#include "stdio.h"
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeRDF : public Compute {
+ public:
+  ComputeRDF(class LAMMPS *, int, char **);
+  ~ComputeRDF();
+  void init();
+  void init_list(int, class NeighList *);
+  void compute_array();
+
+ private:
+  int first;
+  int maxbin;			 // # of rdf bins
+  int npairs;            	 // # of rdf pairs
+  double delr,delrinv;		 // bin width and its inverse
+  int **rdfpair;              	 // mapping from 2 types to rdf pair
+  double **hist;	         // histogram bins
+  int *nrdfatoms;             	 // # of atoms of each type in the group
+  class NeighList *list;         // half neighbor list
+};
+
+}
+
+#endif