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.parsers	The Parsers package reads CNS files and reads/writes MTZ files.

Class	Description
BulkSolventDensityRegion	This class implements a spatial decomposition based on partitioning a grid into octants.
BulkSolventList	The BulkSolventList class builds a list of atoms in symmetry mates that are within a cutoff distance of an atom in the asymmetric unit.
BulkSolventRowRegion	BulkSolventRowRegion class.
BulkSolventSliceRegion	This class implements a spatial decomposition based on partitioning a grid into octants.
CrystalReciprocalSpace	Structure factor calculation (including bulk solvent structure factors)
CrystalReciprocalSpace.GridMethod
CrystalReciprocalSpace.SolventModel	The possible solvent model methods
CrystalStats	Crystal statistics output/logger
DataContainer	DataContainer interface.
DiffractionData	DiffractionData class.
DiffractionRefinementData	DiffractionRefinementData class.
FormFactor	FormFactor interface.
GradientSchedule	GradientSchedule class.
NeutronFormFactor	This implementation uses the coefficients from International Tables, Vol.
RefinementEnergy	Combine the X-ray target and chemical potential energy using the CrystalPotential interface
RefinementMinimize	Refinement minimization class using OptimizationListener interface, constructs a RefinementEnergy object for this purpose
RefinementMinimize.RefinementMode	Different refinement mode selection types.
RefinementModel	RefinementModel class.
RowSchedule	RowSchedule class.
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.
SliceSchedule	SliceSchedule class.
SolventBinaryFormFactor	SolventBinaryFormFactor class.
SolventGaussFormFactor	SolventGaussFormFactor class.
SolventPolyFormFactor	SolventPolyFormFactor class.
SplineEnergy	Fit structure factors using spline coefficients
SplineEnergy.Type
SplineMinimize	SplineMinimize class.
XRayEnergy	Combine the X-ray target and chemical potential energy.
XRayFormFactor	This implementation uses the coefficients from Su and Coppens and 3 coefficient parameters derived from CCTBX.