Package com.actelion.research.chem.properties.complexity

Class SummaryFragments

java.lang.Object

com.actelion.research.chem.properties.complexity.SummaryFragments

public class SummaryFragments
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static java.lang.String	TAG_COMPLEXITY
static java.lang.String	TAG_MAXIMUM_SLOPE
static java.lang.String	TAG_NUM_BONDS_AT_MAXIMUM_FREQ
static java.lang.String	TAG_NUM_BONDS_AT_MAXIMUM_SLOPE
static java.lang.String	TAG_RATIO_NON_SYMMETRIC_ATOMS
static java.lang.String	TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ
static java.lang.String	TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX

Constructor Summary

Constructors

Constructor	Description
SummaryFragments(ResultFragmentsStatistic resultFragmentsStatistic)

Method Summary

Modifier and Type	Method	Description
int	getAtomsMolecule()
int	getBondsMolecule()
double	getComplexityScore()
static java.util.List<java.lang.String>	getHeaderTags()
static double	getIntegratedAreaWeighted(int[] arrXBondsInFrag, double[] arrY, int indexEndInclusively)	Takes the natural logarithm for each area fraction.
double	getMaximumSlope()
StereoMolecule	getMol()
int	getNumBondsAtMaximumFrequency()
int	getNumBondsAtMaxSlope()
double	getRatioNonSymmetricAtoms()
double	getRatioUsedBondsUpToMaxFreq()
int	getSumFragsUntilMaximumFrequency()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX

public static final java.lang.String TAG_SUM_UNIQUE_FRAGMENTS_UNTIL_MAX

See Also:

Constant Field Values

TAG_NUM_BONDS_AT_MAXIMUM_FREQ

public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_FREQ

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Constant Field Values

TAG_NUM_BONDS_AT_MAXIMUM_SLOPE

public static final java.lang.String TAG_NUM_BONDS_AT_MAXIMUM_SLOPE

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Constant Field Values

TAG_MAXIMUM_SLOPE

public static final java.lang.String TAG_MAXIMUM_SLOPE

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Constant Field Values

TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ

public static final java.lang.String TAG_RATIO_USED_BONDS_UP_TO_MAX_FREQ

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Constant Field Values

TAG_RATIO_NON_SYMMETRIC_ATOMS

public static final java.lang.String TAG_RATIO_NON_SYMMETRIC_ATOMS

See Also:

Constant Field Values

TAG_COMPLEXITY

public static final java.lang.String TAG_COMPLEXITY

See Also:

Constant Field Values

Constructor Detail

SummaryFragments

public SummaryFragments(ResultFragmentsStatistic resultFragmentsStatistic)

Method Detail

getAtomsMolecule

public int getAtomsMolecule()

getBondsMolecule

public int getBondsMolecule()

getMol

public StereoMolecule getMol()

getNumBondsAtMaximumFrequency

public int getNumBondsAtMaximumFrequency()

getMaximumSlope

public double getMaximumSlope()

getNumBondsAtMaxSlope

public int getNumBondsAtMaxSlope()

getRatioUsedBondsUpToMaxFreq

public double getRatioUsedBondsUpToMaxFreq()

getRatioNonSymmetricAtoms

public double getRatioNonSymmetricAtoms()

getSumFragsUntilMaximumFrequency

public int getSumFragsUntilMaximumFrequency()

getComplexityScore

public double getComplexityScore()

getIntegratedAreaWeighted

public static double getIntegratedAreaWeighted(int[] arrXBondsInFrag,
                                               double[] arrY,
                                               int indexEndInclusively)

Takes the natural logarithm for each area fraction.

Parameters:

arrXBondsInFrag -

arrY -

indexEndInclusively -

Returns:

getHeaderTags

public static java.util.List<java.lang.String> getHeaderTags()