fix_rdf.h
No OneTemporary
Actions

Subscribers

None

File Metadata

	/* ----------------------------------------------------------------------
	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