Package ffx.xray.parsers

Class DiffractionFile

java.lang.Object
ffx.xray.parsers.DiffractionFile
public class DiffractionFile extends Object
DiffractionFile class.
Since:
1.0
Author:
Timothy D. Fenn

  • Constructor Details

    • DiffractionFile

      public DiffractionFile(String filename)
      read in a diffraction file, weight set to 1.0 and neutron value of false
      Parameters:
      filename - file name to read in

    • DiffractionFile

      public DiffractionFile(String filename, double weight)
      read in a diffraction file, neutron value set to false
      Parameters:
      filename - file name to read in
      weight - the weight of the data

    • DiffractionFile

      public DiffractionFile(String filename, double weight, boolean neutron)
      read in a diffraction file
      Parameters:
      filename - file name to read in
      weight - the weight of the data
      neutron - if true, this is a neutron data set

    • DiffractionFile

      public DiffractionFile(MolecularAssembly[] assembly)
      read in a diffraction file based on the molecular assembly fileName, using a weight of 1.0 and neutron value of false
      Parameters:
      assembly - MolecularAssembly from which a fileName will be determined

    • DiffractionFile

      public DiffractionFile(MolecularAssembly[] assembly, double weight)
      Constructor for DiffractionFile.
      Parameters:
      assembly - an array of MolecularAssembly objects.
      weight - a double.

    • DiffractionFile

      public DiffractionFile(MolecularAssembly[] assembly, double weight, boolean neutron)
      Constructor for DiffractionFile.
      Parameters:
      assembly - an array of MolecularAssembly objects.
      weight - a double.
      neutron - a boolean.

    • DiffractionFile

      public DiffractionFile(MolecularAssembly assembly)
      read in a diffraction file based on the molecular assembly fileName, using a weight of 1.0 and neutron value of false
      Parameters:
      assembly - MolecularAssembly from which a fileName will be determined

    • DiffractionFile

      public DiffractionFile(MolecularAssembly assembly, double weight)
      read in a diffraction file based on the molecular assembly fileName, using a neutron value of false
      Parameters:
      assembly - MolecularAssembly from which a fileName will be determined
      weight - the weight of the data

    • DiffractionFile

      public DiffractionFile(MolecularAssembly assembly, double weight, boolean neutron)
      read in a diffraction file based on the molecular assembly fileName, using a weight of 1.0 and neutron value of false
      Parameters:
      assembly - MolecularAssembly from which a fileName will be determined
      weight - the weight of the data
      neutron - if true, this is a neutron data set

  • Method Details

    • getDiffractionfilter

      public DiffractionFileFilter getDiffractionfilter()
      getDiffractionfilter.
      Returns:
      the diffractionFilter

    • getFilename

      public String getFilename()
      getFilename.
      Returns:
      the fileName

    • getWeight

      public double getWeight()
      return the weight of this dataset
      Returns:
      weight wA

    • isNeutron

      public boolean isNeutron()
      is this a neutron dataset?
      Returns:
      true if neutron