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author | Thomas White <taw@physics.org> | 2010-02-24 12:12:48 +0100 |
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committer | Thomas White <taw@physics.org> | 2010-02-24 12:12:48 +0100 |
commit | aeb7b470605fa1b0beb317fb003bddf83d1a3b04 (patch) | |
tree | ae8c3ef3658a30d0b73fa9400e2857fd2defb310 /README | |
parent | 4cae1180965b83cfabb1e603bd64245f73b43067 (diff) |
Write some README
Diffstat (limited to 'README')
-rw-r--r-- | README | 43 |
1 files changed, 43 insertions, 0 deletions
@@ -0,0 +1,43 @@ +CrystFEL - Crystallography with a FEL +------------------------------------- + +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. |