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Add first incarnation of parallel analysis, Hausdorff distance calculation #664
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…rks for float matrices so far.
…ing a single directed Hausdorff distance. Now doing both and the symmetric distance as well.
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This PR adds support for performing Analyses in parallel with cpptraj. Adds this command:
This command requests that all currently set up analyses be split up and run over currently available MPI processes. If
sync
is specified all data sets are synced back to the master thread for e.g. subsequent analysis.The
parallelanalysis
command was added largely to support rapid calculation of multiple2drms
analyses for use in creating a larger Hausdorff distance matrix, which introduces the new Hausdorff analysis command:Currently this command expects one or more 2D matrices which contain the distances between two sets; the Hausdorff distance is determined from this. The Hausdorff distance
H
is determined from:Where
dH(A,B)
is the directed Hausdorff distance between sets A and B, etc. Colloquially speaking, the directed Hausdorff distance between A and B is determined as follows:If desired, the output can be formed into a matrix, which can be useful e.g. when doing multiple 2D rms calculations on different regions of a trajectory.
This PR also adds a new keyword to gnuplot output,
title
, for changing the plot title.Adds a few test cases for
hausdorff
and one forparallelanalysis
+hausdorff
.