sc_AtomInfo man page

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

Synopsis

#include <atominfo.h>

Inherits sc::SavableState.

Public Member Functions

AtomInfo (const Ref< KeyVal > &)
The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input.
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.

Additional Inherited Members

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.

Constructor & Destructor Documentation

sc::AtomInfo::AtomInfo (const Ref< KeyVal > &)

The AtomInfo KeyVal constructor is used to generate a AtomInfo object from the input. Default values will be read in from the atominfo.kv file in library directory. These can be overridden by specifying the keyword below. The library file is also read using a KeyVal constructor syntax, so consult that file for an example.

KeywordTypeDefaultDescription

mass:unitstringamuThe unit to be used for masses. See the Units class for more information about units.

mass:symboldoublelibrary valueThe mass associated with the given atomic symbol.

vdw_radius:unitstringbohrThe unit to be used for van der Waals radii. See the Units class for more information about units.

vdw_radius:scaling_factordouble1.0The scaling factor to be used for all van der Waals radii, including library values.

vdw_radius:symboldoublelibrary value The van der Waals radius associated with the given atomic symbol.

atomic_radius:unitstringbohrThe unit to be used for atomic radii. See the Units class for more information about units.

atomic_radius:scaling_factordouble1.0The scaling factor to be used for all atomic radii, including library values.

atomic_radius:symboldoublelibrary value The atomic radius associated with the given atomic symbol.

bragg_radius:unitstringbohrThe unit to be used for Bragg radii. See the Units class for more information about units.

bragg_radius:scaling_factordouble1.0The scaling factor to be used for all Bragg radii, including library values.

bragg_radius:symboldoublelibrary value The Bragg radius associated with the given atomic symbol.

maxprob_radius:unitstringbohrThe unit to be used for maximum probability radii. See the Units class for more information about units.

maxprob_radius:scaling_factordouble1.0The scaling factor to be used for all maximum probability radii, including library values.

maxprob_radius:symboldoublelibrary valueThe maximum probability radius associated with the given atomic symbol.

ip:unitstringHartreeThe unit to be used for ionization potentials. See the Units class for more information about units.

ip:symboldoublelibrary valueThe ionization potential for the given atom.

rgb:symboldouble[3]library valueA vector with the red, green, and blue values used to color each atom. Each element is between 0 (off) and 1 (on).

Member Function Documentation

double sc::AtomInfo::rgb (int Z, int color) const

These return information about the color of the atom for visualization programs.

Referenced by maxprob_radius_scale().

void sc::AtomInfo::save_data_state (StateOut &) [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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Info

Fri May 6 2016 Version 2.3.1 MPQC