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authorThomas White <taw@physics.org>2010-06-22 19:04:01 +0200
committerThomas White <taw@physics.org>2012-02-22 15:26:50 +0100
commitc770af15a304fd88efdfe82250e43a28b0353e77 (patch)
treed0153f8b97ee9bdd983cb9dcf2854c22c52df605 /README
parent48d0b9b12474e2c73411c234ef972a0a4a692e34 (diff)
Update README
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@@ -5,7 +5,7 @@ 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
+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
@@ -16,20 +16,19 @@ characteristics of such data which call for a specialised software suite are
- Many patterns (>10,000) are required - high throughput is needed.
-
-The main programs are:
+CrystFEL includes programs for simulating and processing patterns subject to the
+above characteristics. 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.
+ - indexamajig, a "batch indexer" and data reduction program.
+ It is used for finding hits, locating peaks, indexing
+ patterns and constructing lists of h,k,l,I,sigma(I) (or
+ similar) 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
@@ -41,3 +40,51 @@ In addition, there is also:
- compare_hkl, for working out the differences (e.g. a q-dependent
scaling factor) between two lists of reflections.
+
+And, because I'm so nice, included at no extra cost is:
+
+ - hdfsee, a simple viewer for images stored in HDF5 format.
+
+
+CrystFEL mostly works with images stored in HDF5 format, unit cell and atomic
+coordinate data in PDB format, and reflection lists in plain text format (i.e.
+not MTZ).
+
+For documentation on the individual programs, see the files inside the "doc"
+directory.
+
+
+Installation
+------------
+
+See the "INSTALL" file for the generic instructions on how to use the build
+system. In short, it's
+
+$ ./configure
+$ make
+$ sudo make install
+
+You might want to substitute something based on one of the following for the
+first step:
+
+$ ./configure --enable-opencl
+$ ./configure --with-hdf5=/some/strange/location
+$ ./configure --with-libtiff=/some/strange/location
+$ ./configure --with-gsl=/some/strange/location
+$ ./configure --disable-gtk
+
+
+A note on data orientation
+--------------------------
+
+CrystFEL defines "x" as the most quickly varying coordinate in the data, and "y"
+as the second most quickly varying coordinate in the data. It doesn't know what
+to do with any extra dimensions beyond the second.
+
+The origin, which is considered the lower left corner of the image, is defined
+by CrystFEL as the first element in the image data. Positive x points in a
+direction to the right, and positive y points upwards. When a right-handed
+coordinate system is formed using these definitions, CrystFEL will consider the
+positive z direction to point towards the source of the incident beam.
+
+The detector surface is assumed to be perpendicular to the incident beam.