public class RandomGenerator extends Object
Unlike the VicinitySampler, this methods does not sample the full Faulon vicinity.
VicinitySampler
Constructor and Description |
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RandomGenerator(IAtomContainer molecule)
Constructs a RandomGenerator with a given starting structure.
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Modifier and Type | Method and Description |
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void |
acceptStructure()
Tell the RandomGenerator to accept the last structure that had been proposed.
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IAtomContainer |
getMolecule()
Returns the molecule which reflects the current state of this
stochastic structure generator.
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void |
mutate(IAtomContainer ac)
Randomly chooses four atoms and alters the bonding
pattern between them according to rules described
in "Faulon, JCICS 1996, 36, 731".
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IAtomContainer |
proposeStructure()
Proposes a structure which can be accepted or rejected by an external
entity.
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void |
setMolecule(IAtomContainer molecule)
Assigns a starting structure to this generator.
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public RandomGenerator(IAtomContainer molecule)
molecule
- The starting structurepublic IAtomContainer proposeStructure()
public void acceptStructure()
public void mutate(IAtomContainer ac)
public void setMolecule(IAtomContainer molecule)
molecule
- a starting structure for this generatorpublic IAtomContainer getMolecule()
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