CDPL.ConfGen.TorsionRule Class Reference

Data structure for the representation of single torsion library rules. More...

Inheritance diagram for CDPL.ConfGen.TorsionRule:

Classes
class	AngleEntry
	One preferred torsion angle for a rule, characterized by its value, the two tolerance bands and a score. More...

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 ()
	Returns the SMARTS match pattern. More...
None	setMatchPatternString (str ptn_str)
	Sets the SMARTS match pattern. More...
Chem.MolecularGraph	getMatchPattern ()
	Returns the match pattern molecular graph. More...
None	setMatchPattern (Chem.MolecularGraph ptn)
	Sets the match pattern molecular graph. More...
int	getNumAngles ()
	Returns the number of stored angle entries. More...
AngleEntry	getAngle (int idx)
	Returns the angle entry at index idx. More...
None	removeAngle (int idx)
	Removes the angle entry at index idx. More...
None	addAngle (AngleEntry ang_entry)
	Appends the angle entry ang_entry to the rule. More...
None	addAngle (float ang, float tol1, float tol2, float score)
None	clear ()
	Clears the match pattern and removes all angle entries.
None	swap (TorsionRule rule)
	Swaps the contents of this rule with rule. More...
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)

Detailed Description

Data structure for the representation of single torsion library rules.

Eeach rule consists of a SMARTS match pattern and a list of preferred torsion angles (each with tolerances and a score).

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 the SMARTS match pattern.

Returns

A reference to the SMARTS match pattern.

setMatchPatternString()

None CDPL.ConfGen.TorsionRule.setMatchPatternString

(

str

ptn_str

)

Sets the SMARTS match pattern.

Parameters

ptn_str

The new SMARTS match pattern.

getMatchPattern()

Chem.MolecularGraph CDPL.ConfGen.TorsionRule.getMatchPattern

(

)

Returns the match pattern molecular graph.

Returns

A shared reference to the match pattern molecular graph.

setMatchPattern()

None CDPL.ConfGen.TorsionRule.setMatchPattern

(

Chem.MolecularGraph

ptn

)

Sets the match pattern molecular graph.

Parameters

ptn	The new match pattern molecular graph.

getNumAngles()

int CDPL.ConfGen.TorsionRule.getNumAngles

(

)

Returns the number of stored angle entries.

Returns

The angle-entry count.

getAngle()

AngleEntry CDPL.ConfGen.TorsionRule.getAngle

(

int

idx

)

Returns the angle entry at index idx.

Parameters

idx	The zero-based angle-entry index.

Returns

A reference to the angle entry.

Exceptions

Base.IndexError

if the number of angle entries is zero or idx is not in the range [0, getNumAngles() - 1].

removeAngle()

None CDPL.ConfGen.TorsionRule.removeAngle

(

int

idx

)

Removes the angle entry at index idx.

Parameters

idx	The zero-based angle-entry index.

Exceptions

Base.IndexError

if the number of angle entries is zero or idx is not in the range [0, getNumAngles() - 1].

addAngle() [1/2]

None CDPL.ConfGen.TorsionRule.addAngle

(

AngleEntry

ang_entry

)

Appends the angle entry ang_entry to the rule.

Parameters

ang_entry

The angle entry to append.

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

)

Swaps the contents of this rule with rule.

Parameters

rule	The other torsion 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.