#include <MoleculeUtil.hh>

Public Types
typedef std::vector< OneByte >	OneByteVec

Public Member Functions
	AtomLabelData (const OneByte atomicNumber_, const OneByte valence_, const OneByte isAromatic_, const double atomicWeight_, const OneByte isToBeChecked_=1)

	AtomLabelData (const OneByte atomicNumber_, const OneByte valence_, const OneByte isAromatic_, const double atomicWeight_, const OneByte isToBeChecked_, const OneByteVec valenceList)

Data Fields
OneByte	atomicNumber
	atomic number More...

double	atomicWeight
	mean atomic weight More...

OneByte	isAromatic

OneByte	isToBeChecked

OneByte	maxProtons
	maximal number of protons attached More...

OneByte	valence
	available standard number of valence electrons More...

OneByteVec	valenceAlternatives
	list of all possible numbers of "valences" to be considered for valence checks More...

Static Protected Attributes
static std::vector< OneByte >	shellSizeSums

Detailed Description

Data type that stores information connected to a certain atom label.

Definition at line 67 of file MoleculeUtil.hh.

Member Typedef Documentation

typedef std::vector<OneByte> ggl::chem::MoleculeUtil::AtomLabelData::OneByteVec

Definition at line 75 of file MoleculeUtil.hh.

Constructor & Destructor Documentation

ggl::chem::MoleculeUtil::AtomLabelData::AtomLabelData	(	const OneByte	atomicNumber_,
		const OneByte	valence_,
		const OneByte	isAromatic_,
		const double	atomicWeight_,
		const OneByte	isToBeChecked_ = `1`
	)

inline

Construction initializes the list of all possible valences with "valence"

Parameters

atomicNumber_	the atomic number of the atom
valence_	the available number of valence electrons
isAromatic_	set 1 if the atom is part of an aromatic ring; 0 otherwise
atomicWeight_	the atomic weight of the atom
isToBeChecked	set 1 if a valence check is to be done for this type of atom, 0 otherwise.

Definition at line 105 of file MoleculeUtil.hh.

ggl::chem::MoleculeUtil::AtomLabelData::AtomLabelData	(	const OneByte	atomicNumber_,
		const OneByte	valence_,
		const OneByte	isAromatic_,
		const double	atomicWeight_,
		const OneByte	isToBeChecked_,
		const OneByteVec	valenceList
	)

inline

Construction

Parameters

atomicNumber_	the atomic number of the atom
valence_	the number of valence electrons to set
isAromatic_	set 1 if the atom is part of an aromatic ring; 0 otherwise
atomicWeight_	the atomic weight of the atom
valenceList	list of all valences to be considered for checks.
isToBeChecked	set 1 if a valence check is to be done for this type of atom, 0 otherwise.

Definition at line 132 of file MoleculeUtil.hh.

Field Documentation

OneByte ggl::chem::MoleculeUtil::AtomLabelData::atomicNumber

Definition at line 78 of file MoleculeUtil.hh.

double ggl::chem::MoleculeUtil::AtomLabelData::atomicWeight

Definition at line 85 of file MoleculeUtil.hh.

OneByte ggl::chem::MoleculeUtil::AtomLabelData::isAromatic

is set to 1 if the label denotes a part of an aromatic ring, 0 otherwise

Definition at line 83 of file MoleculeUtil.hh.

OneByte ggl::chem::MoleculeUtil::AtomLabelData::isToBeChecked

if set to 1 (default) a valence check is done for this atom, otherwise (0) no valence check is performed

Definition at line 92 of file MoleculeUtil.hh.

OneByte ggl::chem::MoleculeUtil::AtomLabelData::maxProtons

Definition at line 87 of file MoleculeUtil.hh.

std::vector<OneByte> ggl::chem::MoleculeUtil::AtomLabelData::shellSizeSums

staticprotected

Definition at line 71 of file MoleculeUtil.hh.

OneByte ggl::chem::MoleculeUtil::AtomLabelData::valence

Definition at line 80 of file MoleculeUtil.hh.

OneByteVec ggl::chem::MoleculeUtil::AtomLabelData::valenceAlternatives

Definition at line 89 of file MoleculeUtil.hh.

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

src/ggl/chem/MoleculeUtil.hh

Public Types

Public Member Functions

Data Fields

Static Protected Attributes

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Field Documentation