Class NMRNoeMatrix.NOEParams

  • Enclosing class:
    NMRNoeMatrix

    public static class NMRNoeMatrix.NOEParams
    extends java.lang.Object
    • Field Summary

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

      Constructors 
      Constructor Description
      NOEParams()  
    • Method Summary

      All Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      double getCorrelationTimeTauPS()
      get the correlation time in picoseconds
      double getCutoffAng()
      get the cutoff distance
      double getMixingTimeSec()
      get the mixing time
      double getNMRfreqMHz()
      gets the NMR frequency
      boolean getNoesy()
      get if NOESY or ROESY was used for simulation
      void setCorrelationTimeTauPS​(double t)
      set the correlation time to be used in the NOE calculation
      void setCutoffAng​(double c)
      sets the cutoff distance beyond which atom interactions are not considered
      void setMixingTimeSec​(double t)
      sets the mixing time for the NOE experiment
      void setNMRfreqMHz​(double f)
      set the NMR frequency for the NOE simulation
      void setNoesy​(boolean b)
      sets the experiemnt type to NOESY or ROESY
      void setRhoStar​(double c)  
      java.lang.String toString()  
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Field Detail

      • noesy

        private boolean noesy
      • tau

        private double tau
        the correlation time in seconds. typical value would be 80E-12
      • freq

        private double freq
      • tMix

        private double tMix
      • cutoff

        private double cutoff
      • rhoStar

        private double rhoStar
      • tainted

        boolean tainted
      • mixingChanged

        boolean mixingChanged
      • id

        public int id
    • Constructor Detail

      • NOEParams

        public NOEParams()
    • Method Detail

      • toString

        public java.lang.String toString()
        Overrides:
        toString in class java.lang.Object
      • setCorrelationTimeTauPS

        public void setCorrelationTimeTauPS​(double t)
        set the correlation time to be used in the NOE calculation
        Parameters:
        t -
      • 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
      • setNMRfreqMHz

        public void setNMRfreqMHz​(double f)
        set the NMR frequency for the NOE simulation
        Parameters:
        f - the frequency in MHz
      • setCutoffAng

        public void setCutoffAng​(double c)
        sets the cutoff distance beyond which atom interactions are not considered
        Parameters:
        c - the cutoff distance in Angstroms
      • 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
      • getCorrelationTimeTauPS

        public double getCorrelationTimeTauPS()
        get the correlation time in picoseconds
        Returns:
        the correlation time in picoseconds
      • getMixingTimeSec

        public double getMixingTimeSec()
        get the mixing time
        Returns:
        the mixing time in seconds
      • getNoesy

        public boolean getNoesy()
        get if NOESY or ROESY was used for simulation
        Returns:
        true for NOESY, false for ROESY
      • getNMRfreqMHz

        public double getNMRfreqMHz()
        gets the NMR frequency
        Returns:
        the NMR frequency in MHz
      • getCutoffAng

        public double getCutoffAng()
        get the cutoff distance
        Returns:
        the cutoff in Angstroms