Class NMRNoeMatrix.NOEParams

    • 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

      • 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