zmol::radii Class Reference

#include <radii.hpp>

List of all members.

Public Member Functions
	radii ()
float	get_radius (std::string const &p_name) const
float	get_covalent_radius (std::string const &p_name) const

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Detailed Description

Utility class to get a radius for a given element name.

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Constructor & Destructor Documentation

zmol::radii::radii

(

)

Constructor. Initializes internal radius tables.

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Member Function Documentation

float zmol::radii::get_covalent_radius

(

std::string const &

p_name

)

const

Returns a covalent radius for the given element name.

Parameters:

p_name

Element name

Returns:

Associated covalent radius, or 1.0 if no such radius was found.

float zmol::radii::get_radius

(

std::string const &

p_name

)

const

Returns a radius for the given element name.

Parameters:

p_name

Element name

Returns:

Associated radius, or 1.0 if no such radius was found.