Data Processing Programs
The data processing programs are used to process X-ray diffraction data from crystals with very large unit cells. They were written initially for processing film data and the historical term 'film data' is still often used, while actually they can be used for image plates and many other diffraction data sets. Currently supported data types include FILM, IP, CCD, RAXIS, MAR and APS CCD.
SCANDUMP
SCANDUMP is a Film dump facility. It provides several tools for examining film images and image plate scan data, searches for reflections on film, and production of rasterized images of predicted reflections.
Download SCANDUMP source and man page (non-keyworded)
Download SCANDUMP test files (non-keyworded)
OSC123
OSC123 is an oscillation films indexing program [1]. It automatically indexes reflections on oscillation photographs produced by randomly oriented crystals with very large unit cells. Features include ab initio cell parameters and orientation matrix determination, reduced cell calculation and transformation of the reduced cell to one with higher symmetry.
Download OSC123 source and man page (keyworded)
[1] Kim, S. 1989. Auto-Indexing Oscillation Photographs. J. Appl. Cryst. 22:53-60.
MGROSC
MGROSC is an oscillation film processing program [2-4]. A convolution technique is used to match theoretically predicted diffraction pattern against the observed intensities. It performs preliminary handling of diffraction data: determines and refines the film setting matrix; determines and adjusts crystal setting matrix (cell dimensions).
Download MGROSC source and man page (keyworded)
Download MGROSC test files (keyworded)
Download MGROSC source and man page (non-keyworded)
Download MGROSC test files (non-keyworded)
[2] Rossmann,M.G. 1979. Processing Oscillation iffraction Data for Very Large Unit Cells with an Automatic Convolution Technique and Profile Fitting. J. Appl. Cryst. 12:225-238.
[3] Ford,G.C. 1974. Intensity Determination by Profile Fitting Applied to Procession Photographs. J. Appl. Cryst. 7:555-564
[4] Vriend,G & Rossmann,M.G. 1987. Determination of Orientation of a Randomly placed Crystal from a Single Oscillation Photograph. J. Appl. Cryst. 20:338-343.
COMBINE
COMBINE is a Film data set library management program. It performs sort, merge, rename, extract, and/or examine operations for diffraction data sets in 'COMBINE' format.
Download COMBINE source and man page (keyworded)
Download COMBINE source (non-keyworded)
MGRSCL
MGRSCL is a Scaling, post-refinement program [5]. It provides various options to deal with data sets: determines scale factors; performs post- refinement; merges two data sets into one file; scales a derivative data set to a native data set; analyzes reflections; outputs statistics on scaled data.
Download MGRSCL source and man page (keyworded)
Download MGRSCL test files (keyworded)
Download MGRSCL source and man page (non-keyworded)
Download MGRSCL test files (non-keyworded)
[5] Rossmann,M.G., Leslie,A.G.A., Abdel-Meguid,S.S. and Tsukihara,T.(1979). Processing and Post-Refinement of Oscillation Camera Data. J. Appl. Cryst. 12:570-581.
UNIVERSE
UNIVERSE is a collection of routines to perform various operations on packed binary data files ('COMBINE' and 'FIT' format).
Download UNIVERSE source and man page (keyworded)