Element type information classes. More...

#include "boost/optional/optional_fwd.hpp"
#include "Utils/Geometry/ElementTypes.h"
#include <array>
#include <map>
#include <vector>

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Data Structures
class	Scine::Molassembler::AtomInfo::ElementInfo
	Stores information about an element. More...

Namespaces
	Scine

	Scine::Molassembler
	Central library namespace.

	Scine::Molassembler::AtomInfo
	Information on particular element types.

Functions
double	Scine::Molassembler::AtomInfo::bondRadius (Utils::ElementType elementType)

bool	Scine::Molassembler::AtomInfo::isMainGroupElement (Utils::ElementType elementType)

boost::optional< unsigned >	Scine::Molassembler::AtomInfo::mainGroupVE (Utils::ElementType elementType)

unsigned	Scine::Molassembler::AtomInfo::dElectronCount (Utils::ElementType elementType)

double	Scine::Molassembler::AtomInfo::vdwRadius (Utils::ElementType elementType)
	Accessor function to fetch the vdw radius directly from elementData.

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

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

Detailed Description

Element type information classes.

Copyright: This code is licensed under the 3-clause BSD license. Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group. See LICENSE.txt for details. A set of electron-counting helper functions. We keep a dataset of s-p-d-f valence electron counts for all elements. These are required in e.g. VSEPR geometry determinations.

Data Structures