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...

#include <TorsionRuleMatch.hpp>

Public Member Functions
	TorsionRuleMatch (const TorsionRule &rule, const Chem::Bond &bond, const Chem::Atom *atom1, const Chem::Atom *atom2, const Chem::Atom *atom3, const Chem::Atom *atom4)
	Constructs the TorsionRuleMatch instance. More...
const Chem::Atom *const *	getAtoms () const
	Returns the four torsion atoms (A, B, C, D). More...
const TorsionRule &	getRule () const
	Returns the matched torsion rule. More...
const Chem::Bond &	getBond () const
	Returns the rotatable bond at which the rule matched. More...

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

TorsionRuleMatch()

CDPL::ConfGen::TorsionRuleMatch::TorsionRuleMatch	(	const TorsionRule &	rule,
		const Chem::Bond &	bond,
		const Chem::Atom *	atom1,
		const Chem::Atom *	atom2,
		const Chem::Atom *	atom3,
		const 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

getAtoms()

const Chem::Atom* const* CDPL::ConfGen::TorsionRuleMatch::getAtoms

(

)

const

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

Returns

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

getRule()

const TorsionRule& CDPL::ConfGen::TorsionRuleMatch::getRule

(

)

const

Returns the matched torsion rule.

Returns

A const reference to the rule.

getBond()

const Chem::Bond& CDPL::ConfGen::TorsionRuleMatch::getBond

(

)

const

Returns the rotatable bond at which the rule matched.

Returns

A const reference to the bond.

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

• TorsionRuleMatch.hpp