Chemical Data Processing Library C++ API - Version 1.1.1
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CDPL::Chem::BondOrderCalculator Class Reference

BondOrderCalculator. More...

#include <BondOrderCalculator.hpp>

Public Member Functions

 BondOrderCalculator ()
 Constructs the BondOrderCalculator instance. More...
 
 BondOrderCalculator (const MolecularGraph &molgraph, Util::STArray &orders, bool undef_only=true)
 Constructs the BondOrderCalculator instance and perceives the order of the bonds in the molecular graph molgraph. More...
 
void undefinedOnly (bool undef_only)
 Allows to specify whether already defined bond orders should be left unchanged. More...
 
bool undefinedOnly () const
 Tells whether or not only undefined bond orders have to be perceived. More...
 
void calculate (const MolecularGraph &molgraph, Util::STArray &orders)
 Perceives the order of the bonds in the molecular graph molgraph from its 3D structure and atom connectivity. More...
 

Friends

class BondMatchExpression
 

Detailed Description

BondOrderCalculator.

Constructor & Destructor Documentation

◆ BondOrderCalculator() [1/2]

CDPL::Chem::BondOrderCalculator::BondOrderCalculator ( )

Constructs the BondOrderCalculator instance.

◆ BondOrderCalculator() [2/2]

CDPL::Chem::BondOrderCalculator::BondOrderCalculator ( const MolecularGraph molgraph,
Util::STArray orders,
bool  undef_only = true 
)

Constructs the BondOrderCalculator instance and perceives the order of the bonds in the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to perceive the bond orders.
ordersAn array containing the perceived bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.
undef_onlySpecifies whether or not to perceive only undefined (= unset) bond orders.

Member Function Documentation

◆ undefinedOnly() [1/2]

void CDPL::Chem::BondOrderCalculator::undefinedOnly ( bool  undef_only)

Allows to specify whether already defined bond orders should be left unchanged.

Parameters
undef_onlySpecifies whether or not to perceive only undefined (= unset) bond orders.
Note
The default setting is to perceive only the order of undefined bonds.

◆ undefinedOnly() [2/2]

bool CDPL::Chem::BondOrderCalculator::undefinedOnly ( ) const

Tells whether or not only undefined bond orders have to be perceived.

Returns
true if only undefined (= unset) bond orders are perceived, and false otherwise.

◆ calculate()

void CDPL::Chem::BondOrderCalculator::calculate ( const MolecularGraph molgraph,
Util::STArray orders 
)

Perceives the order of the bonds in the molecular graph molgraph from its 3D structure and atom connectivity.

Parameters
molgraphThe molecular graph for which to perceive the bond orders.
ordersAn array containing the perceived bond orders. The orders are stored in the same sequence as the bonds appear in the input molecular graph, i.e. the order of a particular bond is accessible via its index in the molecular graph.

Friends And Related Function Documentation

◆ BondMatchExpression

friend class BondMatchExpression
friend

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