This is the README of the XOP extension "prow" Definitions: ============ "XOP" : A multiplatform graphical user interface for synchrotron radiation spectral, optics and data analysis calculations. For more info, see: http://www.esrf.fr/computing/expg/subgroups/theory/idl/xop/xop.html "XOP extension" is a software package which is not part of the XOP installation, but it can be installed optionally and run under the XOP interface. PROW: ===== A DATA INTEGRATION PROGRAM BASED ON PROFILE FITTING FOR THE EVALUATION OF WEAK AND/OR OVERLAPPED 2-DIMENSIONAL MACROMOLECULAR DIFFRACTION PATTERNS. by Bourgeois*#, D., Nurizzo@, D., Kahn$, R., & Cambillau@, C. * : ESRF, France ; # : LCCP, IBS, Grenoble, France. ; $ : LCCP, IBS, Grenoble, France. ; @ :AFMB, CNRS, Marseille, France. email : bourgeoi@esrf.fr We have developed a new technique for the integration of weak and/or spatially overlapped two dimensional diffraction patterns. The program, named PROW (PRofile fitting for Overlapped and Weak data) can be used for the evaluation of either Laue or monochromatic data. It is compatible with the Daresbury Laue software suite [1] and with the DENZO package [2]. It uses box integration with optimized summation area for strong, non overlapped spots, and profile fitting with optimized profile fitting area for weak and/or overlapped spots. Sizes of the integration areas are dynamically adjusted to find the best compromise between minimal bias resulting from statistical fluctuations of the X-ray background, and maximal use of the information content in each diffraction spot. Deconvolution of spatially overlapped spots, a frequent problem in Laue diffraction, and not so rare in the case of monochromatic data collection, is performed by a standard least-square procedure. Fourier interpolation of reference profiles is used to overcome effects of discrete data sampling. The program has been tested on several data sets recorded on image plate and CCD detectors. Observed improvement in statistical factors (Rmerge, redundancy, completeness) resulted in several cases in concomitant improvement in atomic model refinement. [1] Campbell, J.W. (1993). Laue Software Suite, CCLRC Daresbury Laboratory, Warrington, England. [2] Otwinowsky, Z. (1993). in Proceedings of the CCP4 Study Weekend, Daresbury Laboratory, Warrington, England, 56-62. Requirements: ============= 1) A Unix Machine (HP, Solaris, Silicon Graphics or Linux) 2) XOP installed on it. 2) installing PROW for XOP-EMBEDDED (see next). installing PROW for XOP-EMBEDDED ================================ 1) Download file: ftp://ftp.esrf.fr/expg/idl/xop/extensions/prow.tar.Z 2) Copy (or move) prow.tar.Z to your .../xop/extensions directory, and change directory to it. 3) Unpack prow.tar.Z with the unix command: cat prow.tar.Z | tar xvf - As a result you should get two files and one directory prow.sav (file) batch_prow.sav (file) PROW (directory) 4) Start prow by either: i) At the Unix prompt, type: xop prow ii) From the main XOP window: a) Select Tools -> IDL Macro b) Clear the window and type prow c) Select File -> Quit and accept changes 5) Problems, bug reports, suggestions etc should be addressed to: bourgeoi@esrf.fr and srio@esrf.fr