DragonFly On-Line Manual Pages

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
       Generated automatically by Doxygen for MPQC from the source code.

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