Class ContainerFragBondsSolutions
- java.lang.Object
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- com.actelion.research.chem.properties.complexity.ContainerFragBondsSolutions
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public class ContainerFragBondsSolutions extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description protected static int
DEFAULT_CAPACITY
static boolean
ELUSIVE
protected static double
FACTOR_CAPACITY
protected static int
MAX_NUM_BONDS
protected static int
START_CAPACITY
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Constructor Summary
Constructors Constructor Description ContainerFragBondsSolutions(int bits, int totalCapacity)
Fragments are represented as bit arrays.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description boolean
addFacultative(IBitArray f)
The fragment is added if it is not already in the hash map.void
calculateHash(IBitArray f)
IBitArray
get()
int
getAvailable()
int
getBitsSet(IBitArray f)
int
getBondsMolecule()
int
getCapacity()
java.util.List<IBitArray>
getList(int bonds)
int
getMaximumCapacityBondsInFragment()
int
getMaximumNumberBondsInMolecule()
int
getSizeBinaryArray()
int
getTotalSizeResults()
IBitArray
getWithCopy(IBitArray orign)
void
reset()
void
reset(int bits)
Clears the hash map with the records that contain the given number of bits set.void
setBondsMolecule(int bondsMolecule)
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Constructor Detail
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ContainerFragBondsSolutions
public ContainerFragBondsSolutions(int bits, int totalCapacity)
Fragments are represented as bit arrays. Each bit represents a bond. The index of the bit equals the index of the bond inMolecule
- Parameters:
bits
- the maximum number of bonds in the Molecule that can be stored.totalCapacity
- this is the capacity for all records. Memory is acquired until the maximum capacity is reached.
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Method Detail
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addFacultative
public boolean addFacultative(IBitArray f)
The fragment is added if it is not already in the hash map.- Parameters:
f
-- Returns:
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getBitsSet
public int getBitsSet(IBitArray f)
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getList
public java.util.List<IBitArray> getList(int bonds)
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getBondsMolecule
public int getBondsMolecule()
- Returns:
- the bondsMolecule
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setBondsMolecule
public void setBondsMolecule(int bondsMolecule)
- Parameters:
bondsMolecule
- the bondsMolecule to set
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calculateHash
public void calculateHash(IBitArray f)
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get
public IBitArray get()
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getSizeBinaryArray
public int getSizeBinaryArray()
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getTotalSizeResults
public int getTotalSizeResults()
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reset
public void reset()
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reset
public void reset(int bits)
Clears the hash map with the records that contain the given number of bits set.- Parameters:
bits
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getMaximumCapacityBondsInFragment
public int getMaximumCapacityBondsInFragment()
- Returns:
- the maximumNumberBondsInFragment
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getCapacity
public int getCapacity()
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getAvailable
public int getAvailable()
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getMaximumNumberBondsInMolecule
public int getMaximumNumberBondsInMolecule()
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