Molassembler  3.0.0
Molecule graph and conformer library
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AtomInfo.h File Reference

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::Molassembler
 Central library namespace.
 
 Scine::Molassembler::AtomInfo
 Information on particular element types.
 

Functions

const std::array< double, 110 > & Scine::Molassembler::AtomInfo::bondRadii ()
 
double Scine::Molassembler::AtomInfo::bondRadius (Utils::ElementType elementType)
 
const std::array< ElementInfo, 110 > & Scine::Molassembler::AtomInfo::elementData ()
 
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.
 

Detailed Description

Element type information classes.