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Feature/silac workflow#1

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timosachsenberg wants to merge 184 commits intoNantiaL:feature/SILACWorkflowfrom
timosachsenberg:feature/SILACWorkflow
Open

Feature/silac workflow#1
timosachsenberg wants to merge 184 commits intoNantiaL:feature/SILACWorkflowfrom
timosachsenberg:feature/SILACWorkflow

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timosachsenberg and others added 30 commits February 11, 2018 14:12
underlying class.

Signed-off-by: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Cleaned up namespace usage.

Signed-off-by: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Signed-off-by: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
library in the contrib includes.

Signed-off-by: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
Peptides and Proteins.
Refactored so you have to give the graph a functor. Otherwise
it is too dangerous that the ID structures are changed inbetween.

Signed-off-by: Julianus Pfeuffer <jpfeuffer@fu-berlin.de>
timosachsenberg and others added 30 commits June 7, 2018 12:10
added carbamidomethyl exception if not specified
* added flag for f_and_c:make_unique

* intermediate commit: towards make unique

* introduces "makeUnique" for f and c FeatureXML

This commit introduces a new "f_and_c:make_unique" flag that keeps
only features with highest intensity for their corresponding (charge, sequence) pair.
This is an intermediate (but compiling) implementation that is likely
going to require changes to work properly.

* featureXML implementation ready.

Tested manually on a large input file, will convert this manual test
to a proper one next.

* make makeUnique maintain unannotated features

* committing test for f_and_c:make unique

Open question: why is FileFilter so slow on src/tests/topp/FileFilter_47_input.featureXML?
This is independent of `f_and_c:make_unique` as the slowness can also
be observed when our new flag is not set.

* documentation and help description

To facilitate discussion, this commit provides detailed in-code documentation
and a full description of the flag.

* chg: test file size drastically reduced

* moving to IDConflictResolver;fixed review comments

* moved to IDConflictResolver

implementation now resides in `IDConflictResolver`,
accessible through new flag `make_unique`.
We also generalized implementation to support both `FeatureMap` and
`ConsensusMap` by templating. Test `IDConflictResolver_4` passes on a
`featureXML` input and demonstrates our new interface.

* changed interface from flag to string option

Default behavior remains the old one.

* [INTERNAL] remove ID annotations instead of complete features

* [INTERNAL] move obsolete peptide IDs to unassigned list

* [API] change user interface

* [TEST] fix TOPP test

* [INTERNAL] sort peptide hits first

* [DOCU] clarify TOPP tool docu

* [DOCU] fix TOPP tool docu

* [INTERNAL] make peptide hits const

* [DOCU] update code docu

* [API] rename TOPP param

* [API] replace flag by string option in TOPP user interface

* [API] rename algorithm method makeUnique --> resolveBetweenFeatures

* [TEST] fix TOPP test

* [TEST] add class test

* [TEST] class test extended

* [API] introduce provate method resolveBetweenFeatures_()

* [API] add python wrapper

* Update IDConflictResolverAlgorithm.pxd

* [TEST] remove unused TOPP test file
* [FIX] bugfix in FuzzyDiff

- Fixes the following bug: when a large ratio was found but does not
  lead to failure (due to small absolute difference) then smaller ratios
  than the original one that *should* lead to failure are ignored.

* [NOP] whitespace / debug changes

* nop

* [TEST] add test for FuzzyDiff

* fix

* [FIX] small fix
* [FIX] const-correctness

* [DOC] current Qt compilation docu

* typo

* [FEATURE] unique way to compute precursor id

* [FEATURE] use unique way to compute precursor id

* [FIX] move constructor out of the loop
…rely

Hyperlink DOIs against preferred resolver
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8 participants