From e953b109bbe9effa176f70872369f869b6a40699 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Thu, 28 Jul 2011 11:15:45 +0200 Subject: Update README --- README | 40 ++++++++++++++++++++++------------------ 1 file changed, 22 insertions(+), 18 deletions(-) (limited to 'README') diff --git a/README b/README index afea1cb5..cfdb5049 100644 --- a/README +++ b/README @@ -41,12 +41,11 @@ above characteristics. The main programs are: In addition, there is also: - - get_hkl, for generating a list of squared structure factors for - comparison to simulated or experimental data. + - get_hkl, for doing various simple operations on reflection lists. - - powder_plot, for turning an image into a list of reciprocal space - vector moduli and intensities (i.e. a powder diffraction - trace). + - powder_plot, for turning image or reflection data into a histogram of + reciprocal space vector moduli and intensities (i.e. a + 1D powder diffraction trace). - compare_hkl, for working out the differences (e.g. a q-dependent scaling factor) between two lists of reflections. @@ -58,7 +57,9 @@ In addition, there is also: - cubeit, for summing patterns in 3D to inspect the peak profiles. - - calibrate_detector, which does nothing useful at the moment. + - calibrate_detector, for refining detector geometry. + + - partial_sim, for calculating partial reflection intensities. Included at no extra cost are: @@ -67,30 +68,32 @@ Included at no extra cost are: - render_hkl, for turning reflection lists into pretty graphics. -There is also a big folder of scripts for achieving many related tasks. +There is also a folder full of scripts for achieving many related tasks. -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). There is a script for turning a plain text reflection list into an -MTZ file for later import into CCP4. +CrystFEL mostly works with images stored in HDF5 format, unit cell data in PDB +format, and reflection lists in plain text format (i.e. not MTZ). There are +scripts for converting both ways between plain text reflection lists and MTZ +files. -For documentation on the individual programs and topics, see the files inside -the "doc" directory. +Standard "man" pages are provided for documentation, or you can invoke any +program with the argument "--help" to get a summary of options. There are some +example geometry and beam description files in doc/examples, and development +documentation created using GTK-Doc. Installation ------------ See the "INSTALL" file for the generic instructions on how to use the build -system. In short, it's: +system. In short, it's the usual: $ ./configure $ make $ make check $ sudo make install -You might want to substitute something based on one of the following for the -first step: +If you have libraries installed in strange places, you might want to do +something similar to one of these instead of the first step: $ ./configure --with-opencl $ ./configure --with-hdf5=/some/strange/location @@ -142,8 +145,9 @@ In most cases, it will be more appropriate to refer to the overall suite than to one of its constituent programs. The following are NOT acceptable forms: "CRYSTFEL", "crystFEL", "Crystfel", -"INDEXAMAJIG" and "PATTERN_SIM". If you use any of these, the Capitalisation -Monster will hunt you down and eat you. +"INDEXAMAJIG" and "PATTERN_SIM". If you use any of these (particularly the +first one and the last two), the Capitalisation Monster will hunt you down and +eat you. In addition, CrystFEL is made up of "programs", not "routines" nor "procedures". (The "programs" in turn are made up from "routines" and "procedures", but unless -- cgit v1.2.3