Package ffx.xray

@ParametersAreNonnullByDefault package ffx.xray

The X-ray package implements support for X-ray and Neutron refinement.

Since:

1.0

Author:

Michael J. Schnieders

Related Packages

Package	Description
ffx	Force Field X implements fixed charge and polarizable atomic multipole molecular mechanics potentials, local and global optimization, molecular dynamics, free energy differences, etc, with special support for crystal space groups.
ffx.xray.cli	The X-ray CLI package defines options for PicoCLI command line scripts.
ffx.xray.commands
ffx.xray.parallel
ffx.xray.parsers	The Parsers package reads CNS files and reads/writes MTZ files.
ffx.xray.refine
ffx.xray.scatter
ffx.xray.solvent

Class	Description
CrystalReciprocalSpace	Structure factor calculation (including bulk solvent structure factors)
CrystalStats	Crystal statistics output/logger
DataContainer	DataContainer interface.
DiffractionData	DiffractionData class.
DiffractionRefinementData	DiffractionRefinementData class.
RefinementEnergy	Combine the X-ray target and chemical potential energy using the CrystalPotential interface
RefinementMinimize	The RefinementMinimize class is responsible for performing energy minimization for refinement tasks.
ScaleBulkEnergy	Fit bulk solvent and aniso B scaling terms to correct calculated structure factors against data
ScaleBulkMinimize	ScaleBulkMinimize class.
SigmaAEnergy	Optimize SigmaA coefficients (using spline coefficients) and structure factor derivatives using a likelihood target function.
SigmaAMinimize	SigmaAMinimize class.
SplineEnergy	Fit structure factors using spline coefficients
SplineEnergy.SplineType	The SplineType enum represents types of splines that can be used in X-ray diffraction energy calculations within the context of the SplineEnergy class.
SplineMinimize	SplineMinimize class.
XRayEnergy	Combine the X-ray target and chemical potential energy.