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Xds nonisomorphism: Difference between revisions
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[ftp:// | [ftp://{{SERVERNAME}}/pub/linux_bin/xds_nonisomorphism xds_nonisomorphism][ftp://{{SERVERNAME}}/pub/sources/xds_nonisomorphism.f90][ftp://{{SERVERNAME}}/pub/mac_bin/xds_nonisomorphism (Mac binary)] is a program that analyzes data sets (typically, less than 10) stored in unmerged reflection files (typically called XDS_ASCII.HKL) as written by [[XDS]]. It implements equation 2 of the theory of [https://doi.org/10.1107/S2059798317000699 Diederichs (2017)]. Its purpose is the identification of non-isomorphous (i.e. dissimilar or less well related) data sets among other, more similar data sets. As a consequence of running xds_nonisomorphism, the user may choose to only merge the most isomorphous (similar) data sets, and to discard the non-isomorphous ones - or to analyze these separately. That choice is not done automatically by the program; rather it is assumed that the user will choose the isomorphous data sets based on the program output, and scale these e.g. with [[XSCALE]]. | ||
It should be noted that the result of the analyis does not depend on the amount of random error, which means it does not depend on the strengths of data sets - it works just as well for weakly or strongly exposed crystals, and for tiny or big ones. | It should be noted that the result of the analyis does not depend on the amount of random error, which means it does not depend on the strengths of data sets - it works just as well for weakly or strongly exposed crystals, and for tiny or big ones. | ||