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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			Sun Aug	30 2020		       sc::AtomInfo(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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