sc::AtomInfo(3) MPQC sc::AtomInfo(3)NAME
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.
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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Version 2.3.1 Fri Feb 19 2016 sc::AtomInfo(3)
