Scine::Molassembler::AtomInfo Namespace Reference

Information on particular element types. More...

Data Structures
class	ElementInfo
	Stores information about an element. More...

Functions
const std::array< double, 110 > &	bondRadii ()
double	bondRadius (Utils::ElementType elementType)
const std::array< ElementInfo, 110 > &	elementData ()
bool	isMainGroupElement (Utils::ElementType elementType)
boost::optional< unsigned >	mainGroupVE (Utils::ElementType elementType)
unsigned	dElectronCount (Utils::ElementType elementType)
double	vdwRadius (Utils::ElementType elementType)
	Accessor function to fetch the vdw radius directly from elementData.

Detailed Description

Information on particular element types.

Function Documentation

const std::array<double, 110>& Scine::Molassembler::AtomInfo::bondRadii

(

)

Bond radii for each element from the original UFF paper:

Rappé, Anthony K., et al. "UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations." Journal of the American chemical society 114.25 (1992): 10024-10035.

const std::array<ElementInfo, 110>& Scine::Molassembler::AtomInfo::elementData

(

)

ElementData instances for each element type. This is populated with the following data:

• VdW radius, from online CRC Handbook of Chemistry and Physics, Nov. 16,
  1. ed.
• Electron occupation of orbital types s, p, d, f above largest noble core, populated using Madelung's rule and corrected using Meek, Allen: Configuration Irregularities, Chem Phys Lett 362, 5-6, August 2002 http://dx.doi.org/10.1016/S0009-2614(02)00919-3

boost::optional<unsigned> Scine::Molassembler::AtomInfo::mainGroupVE

(

Utils::ElementType

elementType

)

Returns a count of valence electrons if the specified element type is a main group element. Otherwise, returns boost::none.