Package ffx.xray.commands

package ffx.xray.commands
  • Classes
    Class
    Description
    Anneal
    The X-ray Annealing script.
    AverageMTZ
    Use AverageMTZ to provide two MTZ files and an iteration for a cumulative moving average.
    CIFtoMTZ
    The CIF2MTZ script saves a CIF file to MTZ format.
    ComputeFc
    The X-ray ComputeFc script.
    Deuterate
    Deuterate changes exchangeable hydrogen atoms to deuterium atoms for a PDB file.
    Dynamics
    The X-ray Dynamics script.
    GenZ
    The GenZ script for calculating free energy changes.
    ManyBody
    The ManyBody script performs a discrete optimization using a many-body expansion and elimination expressions.
    Minimize
    The X-ray Minimize script.
    ModelvsData
    The X-ray ModelvsData script.
    MTZInfo
    The MTZInfo script prints out MTZ reflection file header info.
    SaveConformerPDB
    The SaveConformerPDB script saves alternate conformers with proper alt loc labels.
    Timer
    The X-ray Timer script.