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McMaille


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OS: Fortran

License: Freeware. GPL





McMaille (pronounce : MacMy) is a program for indexing powder patterns by Monte Carlo and grid search (maille in french = cell in english). The 2-theta peak positions extracted from a peak hunting program are used together with the intensities in order to build a pseudo powder pattern to which are compared patterns calculated from the cell parameters proposed by a Monte Carlo or by a grid systematic search process. In McMaille versions 0.9-2.0, the calculated intensities were adjusted by a Le Bail fit (applying 3 iterations of the Rietveld decomposition formula) using Gaussian peak shapes. In version 3.0, time is gained by a factor 20 by using columnar peak shapes and a "fit" by percentage of inclusion of the calculated columns inside the "observed" one. The best cells are refined, more or less. This is similar to the (unnamed and still unavailable ?) software by B.M. Kariuki et al., J. Synchrotron Rad. 6. (1999) 87-92, though the latter uses a genetic algorithm and the raw data. Moreover, McMaille proposes an option of simultaneous two phases indexing and an automated expert system (black box mode) with a simplified manual

http://www.cristal.org/McMaille/



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