man sc_AtomInfo (Fonctions bibliothèques) - The AtomInfo class provides information about atoms.

NAME

sc::AtomInfo - The AtomInfo class provides information about atoms.

SYNOPSIS



#include <atominfo.h>

Inherits sc::SavableState.

Public Member Functions

AtomInfo (const Ref< KeyVal > &)

AtomInfo (StateIn &)

void save_data_state (StateOut &s)

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. double vdw_radius (int Z) const

These return various measures of the atom's radius. double bragg_radius (int Z) const

double atomic_radius (int Z) const

double maxprob_radius (int Z) const

double ip (int Z) const

Returns the atomization potential for atomic number Z. double vdw_radius_scale () const

Return the scale factor for the VdW radii. double bragg_radius_scale () const

Return the scale factor for the Bragg radii. double atomic_radius_scale () const

Return the scale factor for the atomic radii. double maxprob_radius_scale () const

Return the scale factor for the maximum probability radii. double rgb (int Z, int color) const

These return information about the color of the atom for visualization programs. double red (int Z) const

double green (int Z) const

double blue (int Z) const

double mass (int Z) const

This returns the mass of the most abundant isotope. std::string name (int Z)

This returns the full name of the element. std::string symbol (int Z)

This returns the symbol for the element. int string_to_Z (const std::string &, int allow_exceptions=1)

This converts a name or symbol to the atomic number.

Classes

struct atom

Detailed Description

The AtomInfo class provides information about atoms.

The information is kept in a file named atominfo.kv in the SC library directory. That information can be overridden by the user.

Member Function Documentation

void sc::AtomInfo::save_data_state (StateOut & s) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

Author

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