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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Field Summary
Fields Modifier and Type Field Description (package private) double
cutoff
(package private) double
freq
int
id
(package private) boolean
mixingChanged
(package private) boolean
noesy
(package private) double
rhoStar
(package private) boolean
tainted
(package private) double
tau
the correlation time in seconds.(package private) double
tMix
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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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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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