#include <openbabel/pointgroup.h>

Public Types
enum	Symbol { C1 = 0, Cs, Ci, C2, C3, C4, C5, C6, C7, C8, D2, D3, D4, D5, D6, D7, D8, C2v, C3v, C4v, C5v, C6v, C7v, C8v, C2h, C3h, C4h, C5h, C6h, C7h, C8h, D2d, D3d, D4d, D5d, D6d, D7d, D8d, D2h, D3h, D4h, D5h, D6h, D7h, D8h, S4, S6, S8, T, Th, Td, O, Oh, Cinfv, Dinfh, I, Ih, K, Kh, Unknown }

Public Member Functions
	OBPointGroup ()

	~OBPointGroup ()

void	Setup (OBMol *)

const char *	IdentifyPointGroup ()

const char *	IdentifyPointGroup (double tolerance)

Symbol	IdentifyPointGroupSymbol (double tolerance=0.01)

void	Symmetrize (OBMol *)

Protected Attributes
PointGroupPrivate *	d

Detailed Description

Brute-force point group symmetry perception.

Since: version 2.2

This class performs brute-force point group symmetry perception to yield symmetry identifiers. In the future, this should provide optimized symmetry-derived coordinates as well.

Member Enumeration Documentation

◆ Symbol

enum Symbol

Enumerator
C1
Cs
Ci
C2
C3
C4
C5
C6
C7
C8
D2
D3
D4
D5
D6
D7
D8
C2v
C3v
C4v
C5v
C6v
C7v
C8v
C2h
C3h
C4h
C5h
C6h
C7h
C8h
D2d
D3d
D4d
D5d
D6d
D7d
D8d
D2h
D3h
D4h
D5h
D6h
D7h
D8h
S4
S6
S8
T
Th
Td
O
Oh
Cinfv
Dinfh
I
Ih
K
Kh
Unknown

Constructor & Destructor Documentation

◆ OBPointGroup()

OBPointGroup ( )

◆ ~OBPointGroup()

~OBPointGroup ( )

Member Function Documentation

◆ Setup()

void Setup ( OBMol * mol )

Set the point group detection for this molecule.

◆ IdentifyPointGroup() [1/2]

const char * IdentifyPointGroup ( )

Returns: the 3D point group symbol for this molecule. A tolerance of 0.01 is used.

Todo:: Compatibility function; remove at next ABI break, update default arg in overload.

Todo:: Remove this on next ABI break

◆ IdentifyPointGroup() [2/2]

const char * IdentifyPointGroup ( double tolerance )

Returns: the 3D point group symbol for this molecule

◆ IdentifyPointGroupSymbol()

OBPointGroup::Symbol IdentifyPointGroupSymbol ( double tolerance = 0.01 )

Returns

the 3D point group symbol for this molecule

tolerance The initial tolerance for determining possibly symmetric atoms

◆ Symmetrize()

void Symmetrize ( OBMol * mol )

Member Data Documentation

◆ d

PointGroupPrivate* d

protected

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

Public Types

Public Member Functions

Protected Attributes