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CrystFEL - Crystallography with a FEL
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Thomas White <taw@physics.org>, CFEL, DESY
CrystFEL is a suite of programs for simulating and processing crystallographic
(Bragg diffraction) data acquired with a free electron laser. The particular
characteristics of such data which call for a specialised software suite are
- The sliced, rather than integrated, measurement of intensity data. Many, if
not all reflections are partially integrated. Unique correction factors are
needed.
- The crystals are small, leading to significant Fourier truncation effects on
the detector.
- Many patterns (>10,000) are required - high throughput is needed.
The main programs are:
- pattern_sim, for simulating patterns.
- indexamajig, for finding hits, locating peaks, indexing patterns
and constructing lists of h,k,l,I,sigma(I) for each
pattern.
- process_hkl, for merging per-pattern lists of intensities into a
single reflection list.
- hdfsee, a simple HDF5 image viewer.
In addition, there is also:
- get_hkl, for generating a list of squared structure factors for
comparison to simulated or experimental data.
- powder_plot, for turning an image into a list of reciprocal space
vector moduli and intensities (i.e. a powder diffraction
trace).
- compare_hkl, for working out the differences (e.g. a q-dependent
scaling factor) between two lists of reflections.
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