Package org.jmol.quantum
Class NMRNoeMatrix.NOEParams
java.lang.Object
org.jmol.quantum.NMRNoeMatrix.NOEParams
- Enclosing class:
- NMRNoeMatrix
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptiondouble
get the correlation time in picosecondsdouble
get the cutoff distancedouble
get the mixing timedouble
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) toString()
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Field Details
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id
public int id
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Constructor Details
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NOEParams
public NOEParams()
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Method Details
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toString
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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) -
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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