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Add TICA, max/min distance calc, and data projection commands #1075
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Version 6.24.1.
Adds new commands to cpptraj: one for performing time-independent correlation analysis (TICA), one for calculating the minimum distance between atoms or pairs of residues/molecules, one for calculating the maximum distance, and one for projecting 1D data sets along eigenmodes.
New analysis command:
tica
New actions:
mindist
/maxdist
New analysis command:
projectdata
This is a useful (often faster) alternative to
project
for 1D data sets when you don't have to project coordinates. Theprojection
command has also been updated to allow projection of regular 1D data sets (on e.g. TICA modes). Thematrix
command will be updated to allow covariance calculation on 1D data sets in another PR.Adds tests and updates the manual.