MD-dealing/pdf2d.h at master · dyzheng/MD-dealing · GitHub

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#ifndef PDF2D_H
#define PDF2D_H

#include "cell.h"

class PDF2d
{
	public:

	PDF2d(){};
	~PDF2d(){};

	void Routine();

	private:

	// calculate the pair distribution function.
	void cal();

	// calculate the paris under periodic boudary conditions.
	void periodic_pairs( const Cell &cell, double * gr, const int &option);

	// calculate the pairs for each (i+1)dr.
    void pairs( const Cell &cel, double *gr);

	// useless
	//void static_structure_factor( const Cell &cel, const double &rho_ion, const double *gr, double *sf) const;

	private:

	double dr; // delta r
	double rcut; // radius cutoff
	int nmesh; // number of mesh points.
	int natom_per_layer; // mohan add 2015-05-29

	// useless.
	//double dg;
	//int ng;

};


#endif