Package chemaxon.calculations.nmr
Class Shift
java.lang.Object
chemaxon.calculations.nmr.Shift
NMR chemical shift class.
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionint
Returns the atom index.double
getShift()
Returns the chemical shift.double
Returns the error (confidence interval radius) of the shift.chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification
Returns the error classification of the stored chemical shift.void
scaleShift
(double scale) Scales the stored chemical shift and shift standard deviation values.void
setAtomIndex
(int atomIndex) Sets the atom index.void
setClassification
(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification classification) Sets the error classification of the stored chemical shift.void
setShift
(double shift) Sets the chemical shift.void
setShiftError
(double error) Sets the error (confidence interval radius) of the shift.toString()
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Constructor Details
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Shift
public Shift(int atomIndex, double shift) Constructor.- Parameters:
atomIndex
- Index of the atom under examination.shift
- Chemical shift.
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Method Details
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setAtomIndex
public void setAtomIndex(int atomIndex) Sets the atom index.- Parameters:
atomIndex
- atom index.
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getAtomIndex
public int getAtomIndex()Returns the atom index.- Returns:
- Atom index.
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setShift
public void setShift(double shift) Sets the chemical shift.- Parameters:
shift
- Chemical shift.
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getShift
public double getShift()Returns the chemical shift.- Returns:
- Chemical shift.
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scaleShift
public void scaleShift(double scale) Scales the stored chemical shift and shift standard deviation values.- Parameters:
scale
- Scaling factor.
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getShiftError
public double getShiftError()Returns the error (confidence interval radius) of the shift.- Returns:
- Shift error.
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setShiftError
public void setShiftError(double error) Sets the error (confidence interval radius) of the shift.- Parameters:
error
- Shift error.
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getShiftErrorClassification
public chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification getShiftErrorClassification()Returns the error classification of the stored chemical shift.- Returns:
- Shift error classification.
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setClassification
public void setClassification(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification classification) Sets the error classification of the stored chemical shift.- Parameters:
classification
- Shift error classification.
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toString
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