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David van der Spoel authored
Moved routines computing correlation functions and fitting to those in a special subdirectory not dependent on gmxana. The autocorrelation now functions as it should (previously there were issues with long time correlations). Replaced Levenberg-Marquardt algorithm by another implementation from http://apps.jcns.fz-juelich.de/doku/sc/lmfit, under a FreeBSD license. This code is in src/external/lmfit. Added Doxygen comments to all headers. Fixed wordcount algorithm in xvgr.c The routines many_auto_correl and many_cross_correl are optimized using OpenMP. Change-Id: Ifbe003437db36e35d606cd942bb38deeef86ea64
David van der Spoel authoredMoved routines computing correlation functions and fitting to those in a special subdirectory not dependent on gmxana. The autocorrelation now functions as it should (previously there were issues with long time correlations). Replaced Levenberg-Marquardt algorithm by another implementation from http://apps.jcns.fz-juelich.de/doku/sc/lmfit, under a FreeBSD license. This code is in src/external/lmfit. Added Doxygen comments to all headers. Fixed wordcount algorithm in xvgr.c The routines many_auto_correl and many_cross_correl are optimized using OpenMP. Change-Id: Ifbe003437db36e35d606cd942bb38deeef86ea64
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