Molassembler  3.0.0
Molecule graph and conformer library
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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.


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