CDPL.ConfGen.TorsionRule Class Reference

Inheritance diagram for CDPL.ConfGen.TorsionRule:

Classes
class	AngleEntry

Public Member Functions
None	__init__ ()
	Initializes the TorsionRule instance.
None	__init__ (TorsionRule rule)
	Initializes a copy of the TorsionRule instance rule. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TorsionRule	assign (TorsionRule rule)
	Replaces the current state of self with a copy of the state of the TorsionRule instance rule. More...
str	getMatchPatternString ()
None	setMatchPatternString (str ptn_str)
Chem.MolecularGraph	getMatchPattern ()
None	setMatchPattern (Chem.MolecularGraph ptn)
int	getNumAngles ()
AngleEntry	getAngle (int idx)
None	removeAngle (int idx)
None	addAngle (AngleEntry ang_entry)
None	addAngle (float ang, float tol1, float tol2, float score)
None	clear ()
None	swap (TorsionRule rule)
int	__len__ ()
AngleEntry	__getitem__ (int idx)
None	__delitem__ (int idx)
None	__iadd__ (AngleEntry ang_entry)
	Performs the in-place addition operation self += ang_entry. More...

Properties
	objectID = property(getObjectID)
	numAngles = property(getNumAngles)
	matchPatternString = property(getMatchPatternString, setMatchPatternString)
	matchPattern = property(getMatchPattern, setMatchPattern)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.TorsionRule.__init__

(

TorsionRule

rule

)

Initializes a copy of the TorsionRule instance rule.

Parameters

rule	The TorsionRule instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.TorsionRule.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python TorsionRule instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two TorsionRule instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

assign()

TorsionRule CDPL.ConfGen.TorsionRule.assign

(

TorsionRule

rule

)

Replaces the current state of self with a copy of the state of the TorsionRule instance rule.

Parameters

rule	The TorsionRule instance to copy.

Returns

self

getMatchPatternString()

str CDPL.ConfGen.TorsionRule.getMatchPatternString

(

)

Returns

setMatchPatternString()

None CDPL.ConfGen.TorsionRule.setMatchPatternString

(

str

ptn_str

)

Parameters

ptn_str

getMatchPattern()

Chem.MolecularGraph CDPL.ConfGen.TorsionRule.getMatchPattern

(

)

Returns

setMatchPattern()

None CDPL.ConfGen.TorsionRule.setMatchPattern

(

Chem.MolecularGraph

ptn

)

Parameters

ptn

getNumAngles()

int CDPL.ConfGen.TorsionRule.getNumAngles

(

)

Returns

getAngle()

AngleEntry CDPL.ConfGen.TorsionRule.getAngle

(

int

idx

)

Parameters

idx

Returns

removeAngle()

None CDPL.ConfGen.TorsionRule.removeAngle

(

int

idx

)

Parameters

idx

addAngle() [1/2]

None CDPL.ConfGen.TorsionRule.addAngle

(

AngleEntry

ang_entry

)

Parameters

ang_entry

addAngle() [2/2]

None CDPL.ConfGen.TorsionRule.addAngle	(	float	ang,
		float	tol1,
		float	tol2,
		float	score
	)

Parameters

ang
tol1
tol2
score

swap()

None CDPL.ConfGen.TorsionRule.swap

(

TorsionRule

rule

)

Parameters

rule

__len__()

int CDPL.ConfGen.TorsionRule.__len__

(

)

Returns

__getitem__()

AngleEntry CDPL.ConfGen.TorsionRule.__getitem__

(

int

idx

)

Parameters

idx

Returns

__delitem__()

None CDPL.ConfGen.TorsionRule.__delitem__

(

int

idx

)

Parameters

idx

__iadd__()

None CDPL.ConfGen.TorsionRule.__iadd__

(

AngleEntry

ang_entry

)

Performs the in-place addition operation self += ang_entry.

Parameters

ang_entry

Specifies the second addend.

Returns

The updated None instance self.