From aeb7b470605fa1b0beb317fb003bddf83d1a3b04 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 24 Feb 2010 12:12:48 +0100 Subject: Write some README --- README | 43 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) (limited to 'README') diff --git a/README b/README index e69de29b..2b178e52 100644 --- a/README +++ b/README @@ -0,0 +1,43 @@ +CrystFEL - Crystallography with a FEL +------------------------------------- + +Thomas White , 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. -- cgit v1.2.3