fix_rdf.h
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fix_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 FIX_RDF_H
			#define FIX_RDF_H

			#include "stdio.h"
			#include "fix.h"

			namespace LAMMPS_NS {

			class FixRDF : public Fix {
			public:
			FixRDF(class LAMMPS , int, char *);
			~FixRDF();
			int setmask();
			void init();
			void init_list(int, class NeighList *);
			void setup(int);
			void end_of_step();

			private:
			int me,first;
			FILE *fp;
			int maxbin; // # of rdf bins
			int n_rdf_pairs; // # of rdf pairs
			int nframes; // # of rdf snapshots taken
			double delr,delrinv; // bin width and its inverse
			int **rdfpair; // mapping from 2 types to rdf pair
			int hist,hist_all; // histogram bins
			int *nrdfatoms; // # of atoms of each type in the group
			double gr_ave,ncoord_ave; // accumulators for average rdf statistics
			class NeighList *list; // half neighbor list
			};

			}

			#endif