Class NMRNoeMatrix.NOEParams

java.lang.Object
org.jmol.quantum.NMRNoeMatrix.NOEParams
Enclosing class:
NMRNoeMatrix

public static class NMRNoeMatrix.NOEParams extends Object
  • Field Details

    • id

      public int id
  • Constructor Details

    • NOEParams

      public NOEParams()
  • Method Details

    • toString

      public String toString()
      Overrides:
      toString in class 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