CDPL.ConfGen.TorsionRuleMatch Class Reference

A single match of a ConfGen.TorsionRule against a rotatable bond: the rule, the bond and the four atoms that span the torsion. More...

Inheritance diagram for CDPL.ConfGen.TorsionRuleMatch:

Classes
class	AtomArray

Public Member Functions
None	__init__ (TorsionRuleMatch match)
	Contructs a copy of the TorsionRuleMatch instance match. More...
None	__init__ (TorsionRule rule, Chem.Bond bond, Chem.Atom atom1, Chem.Atom atom2, Chem.Atom atom3, Chem.Atom atom4)
	Constructs the TorsionRuleMatch instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AtomArray	getAtoms ()
	Returns the four torsion atoms (A, B, C, D). More...
Chem.Bond	getBond ()
	Returns the rotatable bond at which the rule matched. More...
TorsionRule	getRule ()
	Returns the matched torsion rule. More...
TorsionRuleMatch	assign (TorsionRuleMatch match)
	Replaces the current state with a copy of the state of the TorsionRuleMatch instance match. More...

Properties
	objectID = property(getObjectID)
	rule = property(getRule)
	bond = property(getBond)
	atoms = property(getAtoms)

Detailed Description

A single match of a ConfGen.TorsionRule against a rotatable bond: the rule, the bond and the four atoms that span the torsion.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ConfGen.TorsionRuleMatch.__init__

(

TorsionRuleMatch

match

)

Contructs a copy of the TorsionRuleMatch instance match.

Parameters

match

The TorsionRuleMatch instance to copy.

__init__() [2/2]

None CDPL.ConfGen.TorsionRuleMatch.__init__	(	TorsionRule	rule,
		Chem.Bond	bond,
		Chem.Atom	atom1,
		Chem.Atom	atom2,
		Chem.Atom	atom3,
		Chem.Atom	atom4
	)

Constructs the TorsionRuleMatch instance.

Parameters

rule	The matched torsion rule.
bond	The rotatable bond.
atom1	The first torsion atom (A in A-B-C-D).
atom2	The second torsion atom (B).
atom3	The third torsion atom (C).
atom4	The fourth torsion atom (D).

Member Function Documentation

getObjectID()

int CDPL.ConfGen.TorsionRuleMatch.getObjectID

(

)

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

Different Python TorsionRuleMatch 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 TorsionRuleMatch 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.

getAtoms()

AtomArray CDPL.ConfGen.TorsionRuleMatch.getAtoms

(

)

Returns the four torsion atoms (A, B, C, D).

Returns

A reference to a 4-element array of Chem.Atom* (A, B, C, D).

getBond()

Chem.Bond CDPL.ConfGen.TorsionRuleMatch.getBond

(

)

Returns the rotatable bond at which the rule matched.

Returns

The bond.

getRule()

TorsionRule CDPL.ConfGen.TorsionRuleMatch.getRule

(

)

Returns the matched torsion rule.

Returns

The rule.

assign()

TorsionRuleMatch CDPL.ConfGen.TorsionRuleMatch.assign

(

TorsionRuleMatch

match

)

Replaces the current state with a copy of the state of the TorsionRuleMatch instance match.

Parameters

match

The TorsionRuleMatch instance to copy.

Returns

self.