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swails / mdout_analyzer

A component of AmberTools to plot data from mdout files based on matplotlib and Tkinter.
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Parsing breaks for PMEMD-GTI softcore output #1

Open bradakstx opened 5 years ago

bradakstx commented 5 years ago

The new ifmbar = 1 output seems to work just fine with the AmberMdout class (I didn't actually expect that to work). However, when softcore is active the parsing process hangs and appears t enter some kind of infinite while loop (perhaps because of the extra "softcore region" output?).

This can be reproduced with the normal CUDA test cases: $ cd $AMBERHOME/test/cuda/AFE/MBAR $ mdout_analyzer.py ampMBAR/campMBAR.out.DPFP # this works $ mdout_analyzer.py softcore/complex/complex.out.DPFP # this does not

bradakstx commented 5 years ago

Follow up - my mistake. Apparently the double region output from PMEMD-GTI does NOT work as intended, even without softecore. Not using softcore avoids the process hanging, but I don't think the energy values are correctly read and a lot of the data registers as "omitted" in a nice warning message (I missed this previously).