Scine::Molassembler::AtomInfo::ElementInfo Class Reference

Stores information about an element. More...

#include <AtomInfo.h>

Public Member Functions
	ElementInfo (double passVdwRadius, unsigned sValenceElectrons=0, unsigned pValenceElectrons=0, unsigned dValenceElectrons=0, unsigned fValenceElectrons=0)
unsigned	valenceElectrons (char shell) const
	Returns the valence electrons for a given shell character (s, p, d, f)
unsigned	valenceElectrons (const std::vector< char > &shells) const
bool	shellFullOrEmpty (char shell) const
bool	shellsFullOrEmpty (const std::vector< char > &shells) const
unsigned	valenceElectrons () const
	Returns the total valence electrons.
double	vdwRadius () const

Static Public Member Functions
static unsigned	maxOccupancy (char shell)

Private Attributes
std::array< unsigned, 4 >	valenceElectrons_
double	vdwRadius_

Detailed Description

Stores information about an element.

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The documentation for this class was generated from the following file:

• Molassembler/Modeling/AtomInfo.h