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New features in TOPAS 4
Graphical user interface
- Completely new graphical user interface with Windows XP look & feel
- The Structure Viewer window has been combined with the Rigid Body Editor
Structure analysis
- The Charge Flipping method
- 3D Fourier maps
- Support of Variable Counting Time data
- The Cloud method - an atomic position averaging technique for the visual display of atomic movements
- Torsion angle penalties to complement distance and angle restraints
Quantitative phase analysis
- PONKCS method
New fundamental parameters
- Support of position sensitive detectors (LynxExe, VÅNTEC-1)
- Support of capillary samples
- Beam overflow correction (peak shape and intensity)
General
- Support of scattering factors of atoms / ions with Z>92
- Support of user-defined scattering factors
- Double precision for absolutely everything achieving greater stability for refinements with many parameters or high correlations
- The bootstrap method of error determination
- Bootstrap errors for fractional coordinates that are a function of a rigid body