NMRSpectrum (Marvin API documentation (c) 1998-2014 ChemAxon Ltd.)

java.lang.Object
- chemaxon.calculations.nmr.NMRSpectrum

All Implemented Interfaces:

chemaxon.calculations.nmr.Spectrum
```
public class NMRSpectrum
extends Object
implements chemaxon.calculations.nmr.Spectrum
```
Class for the representation of NMR spectra.

Since:

5.7

Author:

Csaba Fabri, Imre Barna

Nested Class Summary

Nested Classes
Modifier and Type Class and Description

static class NMRSpectrum.Nucleus
Nucleus enumeration type.

static class NMRSpectrum.Unit
Unit enumeration type.

Nested Classes
Modifier and Type	Class and Description
`static class`	`NMRSpectrum.Nucleus` Nucleus enumeration type.
`static class`	`NMRSpectrum.Unit` Unit enumeration type.

Field Summary

Fields
Modifier and Type Field and Description

protected double functionScale
Scale factor for NMR spectrum function scaling.

Fields
Modifier and Type	Field and Description
`protected double`	`functionScale` Scale factor for NMR spectrum function scaling.

Constructor Summary

Constructors
Constructor and Description

NMRSpectrum(Molecule mol)
Constructor.

NMRSpectrum(Molecule mol, NMRSpectrum.Nucleus nucleusType)
Constructor.

Constructors
Constructor and Description
`NMRSpectrum(Molecule mol)` Constructor.
`NMRSpectrum(Molecule mol, NMRSpectrum.Nucleus nucleusType)` Constructor.

Method Summary

Methods
Modifier and Type	Method and Description
`void`	`computeFunctionScale()` Computes the scaling factor for the unscaled NMR spectrum function.
`protected void`	`computeFunctionScale(double aimedMaxValue, double[] places)`
`List<Integer>`	`getAtomIndexes()` Returns the atom indices of the NMR active nuclei.
`double[][]`	`getCouplingConstants()` Returns coupling constants.
`double[][]`	`getCouplingConstants(NMRSpectrum.Unit unit)` Returns coupling constants in the given unit.
`double`	`getDefaultValue()`
`double`	`getDomainMax()` Returns the upper end of the spectrum.
`double`	`getDomainMin()` Returns the lower end of the spectrum.
`double`	`getFrequency()` Returns the NMR measurement frequency in MHz unit.
`protected double`	`getFunctionScale()`
`double`	`getHalfWidth()` Returns NMR half-width.
`double`	`getIntegralValueAt(double location)` Returns the value of the NMR integral function at a given x point.
`double[]`	`getLocalMaximumPlaces()`
`static double[]`	`getMeaningfulFrequencies()` Returns the array of meaningful NMR measurement frequencies in MHz.
`Molecule`	`getMolecule()` Returns the molecule under examination.
`chemaxon.calculations.nmr.Multiplet[]`	`getMultiplets()`
`String`	`getName()` Returns the name of the NMR spectrum.
`String`	`getNucleusString()` Returns the nucleus type string.
`NMRSpectrum.Nucleus`	`getNucleusType()` Returns the type of the nucleus under examination.
`int`	`getNumberOfNMRActiveNuclei()` Returns number of the NMR active nuclei.
`double`	`getRangeMax()` Maximal y value of the NMR spectrum function.
`double`	`getRangeMin()` Minimal y value of the NMR spectrum function.
`double`	`getRawValueAt(double location)` Returns the value of the unscaled NMR spectrum function at a given x point.
`chemaxon.calculations.nmr.Shift[]`	`getShifts()` Returns chemical shifts.
`protected Molecule`	`getStrictMolecule()`
`NMRSpectrum.Unit`	`getUnit()` Returns the unit type.
`double`	`getValueAt(double location)` Returns the value of the NMR spectrum function at a given x point.
`boolean`	`isCouplingNeeded()` Returns whether spin-spin couplings are taken into account.
`boolean`	`isImplicitHydrogenMode()` Returns implicit hydrogen mode.
`void`	`setCouplingConstants(double[][] couplingConstants)` Sets coupling constants.
`void`	`setCouplingNeeded(boolean couplingNeeded)` Sets whether spin-spin couplings are taken into account.
`void`	`setDomainMax(double domainMax)` Sets the upper end of the spectrum.
`void`	`setDomainMin(double domainMin)` Sets the lower end of the spectrum.
`void`	`setFrequency(double frequency)` Sets the NMR measurement frequency.
`void`	`setHalfWidth(double halfWidth)` Sets NMR half-width.
`void`	`setImplicitHydrogenMode(boolean implicitHydrogenMode)` Sets implicit hydrogen mode.
`void`	`setMultiplets(chemaxon.calculations.nmr.Multiplet[] multiplets)` Sets `Multiplet` array of the spectrum.
`void`	`setName(String name)` Sets the name of the NMR spectrum
`void`	`setNumberOfNMRActiveNuclei(int numberOfNMRActiveNuclei)` Sets number of the NMR active nuclei.
`void`	`setShifts(chemaxon.calculations.nmr.Shift[] shifts)` Sets chemical shifts.
`void`	`setUnit(NMRSpectrum.Unit unit)` Sets the unit type.

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - functionScale
```
protected double functionScale
```
    Scale factor for NMR spectrum function scaling.
- Constructor Detail
  - NMRSpectrum
```
public NMRSpectrum(Molecule mol)
```
    Constructor. Default nucleus setting is 13C NMR.
    
    Parameters:
    mol - Input molecule, needs to be explicitly hydrogenized in case of 1H NMR.
  - NMRSpectrum
```
public NMRSpectrum(Molecule mol,
           NMRSpectrum.Nucleus nucleusType)
```
    Constructor.
    
    Parameters:
    mol - Input molecule, needs to be explicitly hydrogenized in case of 1H NMR.
    nucleusType - NMRSpectrum.Nucleus
- Method Detail
  - getMolecule
```
public Molecule getMolecule()
```
    Returns the molecule under examination.
    
    Returns:
    Molecule under examination.
  - getStrictMolecule
```
protected Molecule getStrictMolecule()
```
  - getNumberOfNMRActiveNuclei
```
public int getNumberOfNMRActiveNuclei()
```
    Returns number of the NMR active nuclei.
    
    Returns:
    Number of NMR active nuclei.
  - setNumberOfNMRActiveNuclei
```
public void setNumberOfNMRActiveNuclei(int numberOfNMRActiveNuclei)
```
    Sets number of the NMR active nuclei.
    
    Parameters:
    numberOfNMRActiveNuclei - Number of NMR active nuclei.
  - getShifts
```
public chemaxon.calculations.nmr.Shift[] getShifts()
```
    Returns chemical shifts.
    
    Returns:
    Array of chemical shifts.
  - setShifts
```
public void setShifts(chemaxon.calculations.nmr.Shift[] shifts)
```
    Sets chemical shifts.
    
    Parameters:
    shifts - Array of chemical shifts.
  - getAtomIndexes
```
public List<Integer> getAtomIndexes()
```
    Returns the atom indices of the NMR active nuclei.
    
    Returns:
    Atom indices.
  - getCouplingConstants
```
public double[][] getCouplingConstants()
```
    Returns coupling constants.
    
    Returns:
    Array of coupling constants.
  - getCouplingConstants
```
public double[][] getCouplingConstants(NMRSpectrum.Unit unit)
```
    Returns coupling constants in the given unit.
    
    Parameters:
    unit - Unit requested.
    
    Returns:
    Coupling constant array in the requested unit.
  - setCouplingConstants
```
public void setCouplingConstants(double[][] couplingConstants)
```
    Sets coupling constants.
    
    Parameters:
    couplingConstants - Array of coupling constants.
  - getNucleusType
```
public NMRSpectrum.Nucleus getNucleusType()
```
    Returns the type of the nucleus under examination.
    
    Returns:
    NMRSpectrum.Nucleus.
  - getNucleusString
```
public String getNucleusString()
```
    Returns the nucleus type string.
    
    Returns:
    Nucleus type string.
  - isImplicitHydrogenMode
```
public boolean isImplicitHydrogenMode()
```
    Returns implicit hydrogen mode.
    
    Returns:
    Returns true if implicit hydrogen mode is used.
  - setImplicitHydrogenMode
```
public void setImplicitHydrogenMode(boolean implicitHydrogenMode)
```
    Sets implicit hydrogen mode.
    
    Parameters:
    implicitHydrogenMode - True if implicit hydrogen mode is needed.
  - getFrequency
```
public double getFrequency()
```
    Returns the NMR measurement frequency in MHz unit.
    
    Returns:
    NMR frequency.
  - setFrequency
```
public void setFrequency(double frequency)
```
    Sets the NMR measurement frequency. Frequency should be given in MHz unit.
    
    Parameters:
    frequency - NMR frequency.
  - getHalfWidth
```
public double getHalfWidth()
```
    Returns NMR half-width.
    
    Returns:
    NMR half-width.
  - setHalfWidth
```
public void setHalfWidth(double halfWidth)
```
    Sets NMR half-width.
    
    Parameters:
    halfWidth - NMR half-width.
  - getUnit
```
public NMRSpectrum.Unit getUnit()
```
    Returns the unit type.
    
    Returns:
    NMRSpectrum.Unit
  - setUnit
```
public void setUnit(NMRSpectrum.Unit unit)
```
    Sets the unit type.
    
    Parameters:
    unit - NMRSpectrum.Unit
  - isCouplingNeeded
```
public boolean isCouplingNeeded()
```
    Returns whether spin-spin couplings are taken into account.
    
    Returns:
    True if spin-spin couplings are taken into account.
  - setCouplingNeeded
```
public void setCouplingNeeded(boolean couplingNeeded)
```
    Sets whether spin-spin couplings are taken into account.
    
    Parameters:
    couplingNeeded - True if spin-spin couplings are taken into account.
  - getMeaningfulFrequencies
```
public static double[] getMeaningfulFrequencies()
```
    Returns the array of meaningful NMR measurement frequencies in MHz.
    
    Returns:
    NMR measurement frequency array.
  - getLocalMaximumPlaces
```
public double[] getLocalMaximumPlaces()
```
    Specified by:
    
    getLocalMaximumPlaces in interface chemaxon.calculations.nmr.Spectrum
  - getDomainMin
```
public double getDomainMin()
```
    Returns the lower end of the spectrum.
    
    Returns:
    Lower end of the spectrum.
  - setDomainMin
```
public void setDomainMin(double domainMin)
```
    Sets the lower end of the spectrum.
    
    Parameters:
    domainMin - Lower end of the spectrum.
  - getDomainMax
```
public double getDomainMax()
```
    Returns the upper end of the spectrum.
    
    Returns:
    Upper end of the spectrum.
  - setDomainMax
```
public void setDomainMax(double domainMax)
```
    Sets the upper end of the spectrum.
    
    Parameters:
    domainMax - Upper end of the spectrum.
  - getName
```
public String getName()
```
    Returns the name of the NMR spectrum.
    
    Returns:
    spectrum name
  - setName
```
public void setName(String name)
```
    Sets the name of the NMR spectrum
    
    Parameters:
    name -
  - getValueAt
```
public double getValueAt(double location)
```
    Returns the value of the NMR spectrum function at a given x point.
    
    Parameters:
    location - x value where the function is evaluated.
    
    Returns:
    Value of the NMR spectrum function at a given point.
  - getRawValueAt
```
public double getRawValueAt(double location)
```
    Returns the value of the unscaled NMR spectrum function at a given x point.
    
    Parameters:
    location - x value where the function is evaluated.
    
    Returns:
    Value of the unscaled NMR spectrum function at a given point.
  - getIntegralValueAt
```
public double getIntegralValueAt(double location)
```
    Returns the value of the NMR integral function at a given x point.
    
    Parameters:
    location - x value where the function is evaluated.
    
    Returns:
    Value of the NMR integral function at a given point.
  - getMultiplets
```
public chemaxon.calculations.nmr.Multiplet[] getMultiplets()
```
    Specified by:
    
    getMultiplets in interface chemaxon.calculations.nmr.Spectrum
  - setMultiplets
```
public void setMultiplets(chemaxon.calculations.nmr.Multiplet[] multiplets)
```
    Sets Multiplet array of the spectrum.
    
    Parameters:
    multiplets - New Multiplet array.
  - getDefaultValue
```
public double getDefaultValue()
```
    Specified by:
    
    getDefaultValue in interface chemaxon.calculations.nmr.Spectrum
  - getRangeMax
```
public double getRangeMax()
```
    Maximal y value of the NMR spectrum function.
    
    Returns:
    Maximal y value.
  - getRangeMin
```
public double getRangeMin()
```
    Minimal y value of the NMR spectrum function.
    
    Returns:
    Minimal y value.
  - computeFunctionScale
```
public void computeFunctionScale()
```
    Computes the scaling factor for the unscaled NMR spectrum function. As a result the maxima of the spectrum and integral functions are the same and correspond to the number of NMR active nuclei.
  - computeFunctionScale
```
protected void computeFunctionScale(double aimedMaxValue,
                        double[] places)
```
  - getFunctionScale
```
protected double getFunctionScale()
```

Class NMRSpectrum

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

functionScale

Constructor Detail

NMRSpectrum

NMRSpectrum

Method Detail

getMolecule

getStrictMolecule

getNumberOfNMRActiveNuclei

setNumberOfNMRActiveNuclei

getShifts

setShifts

getAtomIndexes

getCouplingConstants

getCouplingConstants

setCouplingConstants

getNucleusType

getNucleusString

isImplicitHydrogenMode

setImplicitHydrogenMode

getFrequency

setFrequency

getHalfWidth

setHalfWidth

getUnit

setUnit

isCouplingNeeded

setCouplingNeeded

getMeaningfulFrequencies

getLocalMaximumPlaces

getDomainMin

setDomainMin

getDomainMax

setDomainMax

getName

setName

getValueAt

getRawValueAt

getIntegralValueAt

getMultiplets

setMultiplets

getDefaultValue

getRangeMax

getRangeMin

computeFunctionScale

computeFunctionScale

getFunctionScale