Package org.jmol.quantum
Class NMRNoeMatrix.NOEParams
- java.lang.Object
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- org.jmol.quantum.NMRNoeMatrix.NOEParams
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- Enclosing class:
- NMRNoeMatrix
public static class NMRNoeMatrix.NOEParams extends java.lang.Object
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Constructor Summary
Constructors Constructor Description NOEParams()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
getCorrelationTimeTauPS()
get the correlation time in picosecondsdouble
getCutoffAng()
get the cutoff distancedouble
getMixingTimeSec()
get the mixing timedouble
getNMRfreqMHz()
gets the NMR frequencyboolean
getNoesy()
get if NOESY or ROESY was used for simulationvoid
setCorrelationTimeTauPS(double t)
set the correlation time to be used in the NOE calculationvoid
setCutoffAng(double c)
sets the cutoff distance beyond which atom interactions are not consideredvoid
setMixingTimeSec(double t)
sets the mixing time for the NOE experimentvoid
setNMRfreqMHz(double f)
set the NMR frequency for the NOE simulationvoid
setNoesy(boolean b)
sets the experiemnt type to NOESY or ROESYvoid
setRhoStar(double c)
java.lang.String
toString()
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Field Detail
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noesy
private boolean noesy
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tau
private double tau
the correlation time in seconds. typical value would be 80E-12
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freq
private double freq
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tMix
private double tMix
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cutoff
private double cutoff
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rhoStar
private double rhoStar
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tainted
boolean tainted
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mixingChanged
boolean mixingChanged
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id
public int id
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Method Detail
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toString
public java.lang.String toString()
- Overrides:
toString
in classjava.lang.Object
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setCorrelationTimeTauPS
public void setCorrelationTimeTauPS(double t)
set the correlation time to be used in the NOE calculation- Parameters:
t
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setMixingTimeSec
public void setMixingTimeSec(double t)
sets the mixing time for the NOE experiment- Parameters:
t
- the mixing time in seconds. Typically 0.5-1.5 seconds for small molecules
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setNMRfreqMHz
public void setNMRfreqMHz(double f)
set the NMR frequency for the NOE simulation- Parameters:
f
- the frequency in MHz
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setCutoffAng
public void setCutoffAng(double c)
sets the cutoff distance beyond which atom interactions are not considered- Parameters:
c
- the cutoff distance in Angstroms
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setRhoStar
public void setRhoStar(double c)
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setNoesy
public void setNoesy(boolean b)
sets the experiemnt type to NOESY or ROESY- Parameters:
b
- true for NOESY, flase for ROESY
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getCorrelationTimeTauPS
public double getCorrelationTimeTauPS()
get the correlation time in picoseconds- Returns:
- the correlation time in picoseconds
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getMixingTimeSec
public double getMixingTimeSec()
get the mixing time- Returns:
- the mixing time in seconds
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getNoesy
public boolean getNoesy()
get if NOESY or ROESY was used for simulation- Returns:
- true for NOESY, false for ROESY
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getNMRfreqMHz
public double getNMRfreqMHz()
gets the NMR frequency- Returns:
- the NMR frequency in MHz
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getCutoffAng
public double getCutoffAng()
get the cutoff distance- Returns:
- the cutoff in Angstroms
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