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jjhelmus / nmrglue

A module for working with NMR data in Python
BSD 3-Clause "New" or "Revised" License
209 stars 86 forks source link

Bruker guess_udic now works when read_acqus=False #70

Closed kaustubhmote closed 7 years ago

kaustubhmote commented 7 years ago

Currently, bruker.guess_udic and bruker.add_axis_to_udic fail when acqus files are unavailable or if they are called with read_acqus=False. Most of the parameters which it tries to look up in acqus are also available in procs. I have added conditionals to bruker.add_axis_to_udic where spectral width, carrier offset, axis name and acquisition mode will be looked up in procs as well as acqus. Most of the places, preference is given to the acqus files, but there are some use cases (such as post-acquisition re-scaling of spectral widths) where one should be reading specifically from the procs files. This PR does not change the default behaviour of the functions.

coveralls commented 7 years ago

Coverage Status

Coverage decreased (-0.07%) to 21.067% when pulling 30cd8e8f14710ca39f2b96a9e2d43008183eedc2 on kaustubhmote:master into 485deb34d1adf4c3988d0e3da59181720314d7ae on jjhelmus:master.

coveralls commented 7 years ago

Coverage Status

Coverage decreased (-0.07%) to 21.07% when pulling 30cd8e8f14710ca39f2b96a9e2d43008183eedc2 on kaustubhmote:master into 485deb34d1adf4c3988d0e3da59181720314d7ae on jjhelmus:master.

jjhelmus commented 7 years ago

Looks great @kaustubhmote. Glad to have better support for determining Bruker metadata in nmrglue. Thanks for the contribution.