Class Separation
- java.lang.Object
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- com.actelion.research.chem.forcefield.mmff.Separation
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public class Separation extends java.lang.Object
The Separation class is an efficient storage of an adjacency matrix representing how many degrees of separation there are between any two atoms. The Relations enum marks the relationship between two atoms. A HashTable is used to store the relations between atoms. Atom pairs with ONE_X relations are not stored (this is assumed to be the default case).
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
Separation.Relation
Relation class shows the relationship between two atoms A1 and A2.
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Field Summary
Fields Modifier and Type Field Description java.util.Hashtable<SortedPair,Separation.Relation>
table
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Constructor Summary
Constructors Constructor Description Separation(MMFFMolecule mol)
Constructs a new separation table for a molecule.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description Separation.Relation
get(int a1, int a2)
Separation.Relation
get(SortedPair key)
Returns the relation of a given pair of atoms.
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Field Detail
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table
public java.util.Hashtable<SortedPair,Separation.Relation> table
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Constructor Detail
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Separation
public Separation(MMFFMolecule mol)
Constructs a new separation table for a molecule.- Parameters:
mol
- The molecule that the table will describe.
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Method Detail
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get
public Separation.Relation get(SortedPair key)
Returns the relation of a given pair of atoms. If no key was found that is an indication that there is a ONE_X relationship between the two atoms.- Parameters:
key
- The sorted pair of atoms.- Returns:
- The separation relationship between the two atoms.
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get
public Separation.Relation get(int a1, int a2)
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