Uses of Package
ffx.xray
Package
Description
The Real Space package implements real space structure refinement.
The Real Space CLI package defines options for PicoCLI command line scripts.
The X-ray package implements support for X-ray and Neutron refinement.
The X-ray CLI package defines options for PicoCLI command line scripts.
The Parsers package reads CNS files and reads/writes MTZ files.
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ClassDescriptionDataContainer interface.DiffractionData class.Different refinement mode selection types.RefinementModel class.
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ClassDescriptionCombine the X-ray target and chemical potential energy using the
CrystalPotential
interfaceDifferent refinement mode selection types. -
ClassDescriptionStructure factor calculation (including bulk solvent structure factors)The possible solvent model methodsCrystal statistics output/loggerDataContainer interface.DiffractionData class.DiffractionRefinementData class.FormFactor interface.Combine the X-ray target and chemical potential energy using the
CrystalPotential
interfaceDifferent refinement mode selection types.RefinementModel class.Fit bulk solvent and aniso B scaling terms to correct calculated structure factors against dataScaleBulkMinimize class.Optimize SigmaA coefficients (using spline coefficients) and structure factor derivatives using a likelihood target function.SigmaAMinimize class.Fit structure factors using spline coefficientsSplineMinimize class. -
ClassDescriptionThe possible solvent model methodsDiffractionData class.Combine the X-ray target and chemical potential energy using the
CrystalPotential
interfaceDifferent refinement mode selection types. -