Package org.openscience.cdk.smsd.helper
Class BondEnergy
java.lang.Object
org.openscience.cdk.smsd.helper.BondEnergy
Deprecated.
SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
Helper class defining the energy for a bond type. The bond
type is defined as to element symbols and a bond order.
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
-
Constructor Summary
ConstructorsConstructorDescriptionBondEnergy
(String symbol1, String symbol2, IBond.Order order, int energy) Deprecated.Creates a new bond energy for the given elements and bond order. -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Returns the bond order for this bond type energy.int
Deprecated.Returns the energy for this bond type.Deprecated.Returns the element symbol of the first atom.Deprecated.Returns the element symbol of the second atom.boolean
Deprecated.
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Constructor Details
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BondEnergy
Deprecated.Creates a new bond energy for the given elements and bond order.- Parameters:
symbol1
- element symbol for the first atomsymbol2
- element symbol for the second atomorder
- bond orderenergy
- energy for this bond type
-
-
Method Details
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getSymbolFirstAtom
Deprecated.Returns the element symbol of the first atom.- Returns:
- the element symbol as
String
-
getSymbolSecondAtom
Deprecated.Returns the element symbol of the second atom.- Returns:
- the element symbol as
String
-
getBondOrder
Deprecated.Returns the bond order for this bond type energy.- Returns:
- the bond order of the bond type as
IBond.Order
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getEnergy
public int getEnergy()Deprecated.Returns the energy for this bond type.- Returns:
- the bond energy as integer.
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matches
Deprecated.
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