BondOrderCalculator.
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#include <BondOrderCalculator.hpp>
◆ BondOrderCalculator() [1/2]
CDPL::Chem::BondOrderCalculator::BondOrderCalculator |
( |
| ) |
|
Constructs the BondOrderCalculator
instance.
◆ BondOrderCalculator() [2/2]
Constructs the BondOrderCalculator
instance and perceives the order of the bonds in the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to perceive the bond orders. |
orders | An 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_only | Specifies whether or not to perceive only undefined (= unset) bond orders. |
◆ 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_only | Specifies 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()
Perceives the order of the bonds in the molecular graph molgraph from its 3D structure and atom connectivity.
- Parameters
-
molgraph | The molecular graph for which to perceive the bond orders. |
orders | An 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. |
◆ BondMatchExpression
friend class BondMatchExpression |
|
friend |
The documentation for this class was generated from the following file: