Package ffx.xray.parsers

Class MTZFilter

java.lang.Object
ffx.xray.parsers.MTZFilter
All Implemented Interfaces:
DiffractionFileFilter
public class MTZFilter extends Object implements DiffractionFileFilter
This class parses CCP4 MTZ files.
Since:
1.0
Author:
Timothy D. Fenn
See Also:

  • Constructor Details

    • MTZFilter

      public MTZFilter()
      Constructor for MTZFilter.

  • Method Details

    • averageFcs

      public void averageFcs(File mtzFile1, File mtzFile2, ReflectionList reflectionlist, int iter, org.apache.commons.configuration2.CompositeConfiguration properties)
      Average the computed structure factors for two systems.
      Parameters:
      mtzFile1 - This file will be overwritten and become the new average.
      mtzFile2 - Second MTZ file.
      reflectionlist - List of HKLs.
      iter - The iteration in the running average.
      properties - The CompositeConfiguration defines the properties of each system.

    • getReflectionList

      public ReflectionList getReflectionList(File mtzFile, org.apache.commons.configuration2.CompositeConfiguration properties)
      Get reflection information from a reflection file.
      Specified by:
      getReflectionList in interface DiffractionFileFilter
      Parameters:
      mtzFile - File to read in.
      properties - System properties.
      Returns:
      The ReflectionList, or null if not enough information present in the reflection file.

    • getReflectionList

      public ReflectionList getReflectionList(File mtzFile)
      Get reflection information from a reflection file.
      Specified by:
      getReflectionList in interface DiffractionFileFilter
      Parameters:
      mtzFile - File to read in.
      Returns:
      The ReflectionList, or null if not enough information present in the reflection file.

    • getResolution

      public double getResolution(File mtzFile, Crystal crystal)
      Attempt to determine resolution of reflection file.
      Specified by:
      getResolution in interface DiffractionFileFilter
      Parameters:
      mtzFile - File to read in.
      crystal - Crystal system to determine resolution information from.
      Returns:
      The resolution.

    • printHeader

      public void printHeader()
      printHeader

    • readFile

      public boolean readFile(File mtzFile, ReflectionList reflectionList, DiffractionRefinementData refinementData, org.apache.commons.configuration2.CompositeConfiguration properties)
      Read in reflection file.
      Specified by:
      readFile in interface DiffractionFileFilter
      Parameters:
      mtzFile - File to read in.
      reflectionList - The ReflectionList to find data indices.
      refinementData - The DiffractionRefinementData object to fill in.
      properties - System properties.
      Returns:
      True if read in properly.