Activity for extras
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AnotherUser committed [d05cea]
* Add openvdb test
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* Extract record ID with specimen status
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* Update abundance data to IUPAC 2013
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* Update to IUPAC 2013
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* Update to IUPAC 2013
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* Updates for libxml2 missing uchar
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* Add include for uchar
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* Add missing file
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* Fix explained fraction calculation
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* Remove files, as we have moved these into libatomprobe
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* Expose the explained fraction count threshold to the user
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* Fix CaH3 explained Fraction unit tests (was previously just looking at Ca)
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* Fix bug where small peaks can cause explained fraction to be >1, eg Ca H3 @ mass 43
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* Convert explained fraction to use a settings class
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* Add unit test that demonstrates bug in explained fraction
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* Minor cppcheck fixes
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* Fix peak file whitespace handling
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* Apply FFT windowing by default
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* Fix memory leaks due to unerased vectors
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* Explicitly zero vector
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* Add windowing function for FFT
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* Fix bug where if user ranges several fingerprint masses, and a large
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* Convert to use libatomprobe as backend
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* Add date dump
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* Update mean mass values for some elements, by reducing tolerance in errors
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* Add consistency check for weighted atomic mass
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* Fix error in Rh average mass value
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* Import fixes for natural abundance XML file
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* Add CR detection in case of input file read fail
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* Remove major natural isotope filtering mode
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* Fix compilation for updated libatomprobe
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* Fix atomic number of lithium-6
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* Add stop voltage to output for experiment listing
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* Minor fixes (cppcheck) and clarify output
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* Fix compilation under cygwin
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* Fix bug where filter mode not asked during interactive input
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* Remove bad hack in explained fraction where it reuqired a list of
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* Alter how the count threshold works, combine it with a minimum isotopic
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* When computing explained fraction:
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* Add documentation on what each parameter does
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* Add clarification message for uncomputable explained fractions
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* Add test case for grouped abundance calculation
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* Add grouped mass distribution calculation
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* Add filtering when combining ppm limit with explained fraction
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* Fix precision not being unset bug
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* Update documentation to cover intensity analysis functionality
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* Fix problem where, eg 16^O can't explain 16 peak, due to small side
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* Fix incorrect usage of max explained filter
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* Defer copyright message to usage printout
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* Fix bugs in explained fraction code
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* Refactor out printing code
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* Refactor out code into a "utility" file
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* Fix explained fraction
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* Add TODO
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* Cppcheck fixes
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* Enable ubsan
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* Add test case for explained fraction of peak
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* Add tentative implementation of intensity analysis
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* Minor tidyups
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* Split filter code off into its own file
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* Fix incorrect SQL statement to extract electrode information
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* Add ability to pass command from arguments
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* Minor modifications to commenting/variable naming/formatting
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* Fix crash if ionID is invalid
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* Fix unit tests
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* Documentation fixes
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* Fix up queries that wrongly assumed ordered o...
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* Update licence data
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* Remove debugging statement
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* Fix ordering issues in pucks-in-apt query - S...
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* Add feature to query if the pucks in the LEAP...
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* Add warning to readme that program is experim...
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* Add update functionality
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* Add query functions
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* Implement puck name retrieval from aperture ID
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* update README
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* Fix bug if block is empty
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* Fix block query
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* Add hard-coded version of tdspp
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* Switch from auto_ptr to unique_ptr (requires ...
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* Add SQL wrapper, which abstracts the underlyi...
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* Update to use SQL wrapper
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* Implement MsSQL backend
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* reduce search space by starting the search at...
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* Revert change to input example
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* Fix broken fuctionality where composition mod...
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* Update readme
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* Add readme
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* Update latex file to include PPM filtering
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* Add PPM filtering
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* Initial program
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* Add aperture name to experiment table
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* Add aperture report
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* Update for speed
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* Try to improve performance by pre-allocating ...
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* Update tex file
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* Remove debug function call to save pos file
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* Add specimen search
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* Add FFT mode to SDM sweep
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* Implement "auto" sweeping, where we go to eac...
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