Package org.openscience.cdk.smsd.helper
Class BondEnergy
- java.lang.Object
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- org.openscience.cdk.smsd.helper.BondEnergy
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@Deprecated public class BondEnergy extends Object
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
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Constructor Summary
Constructors Constructor Description BondEnergy(String symbol1, String symbol2, IBond.Order order, int energy)
Deprecated.Creates a new bond energy for the given elements and bond order.
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Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description IBond.Order
getBondOrder()
Deprecated.Returns the bond order for this bond type energy.int
getEnergy()
Deprecated.Returns the energy for this bond type.String
getSymbolFirstAtom()
Deprecated.Returns the element symbol of the first atom.String
getSymbolSecondAtom()
Deprecated.Returns the element symbol of the second atom.boolean
matches(IBond bond)
Deprecated.
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Constructor Detail
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BondEnergy
public BondEnergy(String symbol1, String symbol2, IBond.Order order, int energy)
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
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Method Detail
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getSymbolFirstAtom
public String getSymbolFirstAtom()
Deprecated.Returns the element symbol of the first atom.- Returns:
- the element symbol as
String
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getSymbolSecondAtom
public String getSymbolSecondAtom()
Deprecated.Returns the element symbol of the second atom.- Returns:
- the element symbol as
String
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getBondOrder
public IBond.Order 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
public boolean matches(IBond bond)
Deprecated.
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