| 0575ce89 |
2019-05-02 Steffen Neumann <sneumann@msbi-corei>
|
| 855a7ac9 |
* Rdisop-1.45.1: Merge fix by Max Helf for improved
|
| 0575ce89 |
decomposeMass: element filter handling.
|
| d575ac9a |
2019-04-01 Steffen Neumann <sneumann@msbi-corei>
* Rdisop-1.43.2: David Rasp helped to remove dependency
to RcppClassic, which might not be supported at some time
in the future
|
| c89e0f3b |
2015-12-08 Steffen Neumann <sneumann@ipb-halle.de>
* Added unit test for charge=0 and charge=1
|
| fef0ba56 |
2012-10-26 Steffen Neumann <sneumann@ipb-halle.de>
* /inst/doc -> /vignettes: to please lates R devel
|
| 491b4e05 |
* src/ims/distributionprobabilityscorer.cpp: remove stdout messages
|
| fef0ba56 |
|
| 68d019ea |
2012-10-26 Steffen Neumann <sneumann@ipb-halle.de>
* src/disop.cpp (decomposeIsotopes): Add support for element count filtering
|
| b647fb43 |
2012-04-21 Steffen Neumann <sneumann@ipb-halle.de>
* R/elements.R (initializeCharges): Fixed electron mass
|
| 0b065219 |
2012-03-28 Steffen Neumann <sneumann@ipb-halle.de>
* Added citations in package and documentation
|
| 68d019ea |
2012-03-26 Steffen Neumann <sneumann@ipb-halle.de>
* src/disop.cpp: fixed missing UNPROTECT(), avoids warning
|
| 6f9e5da6 |
and possibly memory corruprtion and crashes
|
| 99dcb84c |
2012-03-11 Steffen Neumann <sneumann@ipb-halle.de>
* Reverted Windows build hack
|
| 56454bd6 |
2012-03-10 Steffen Neumann <sneumann@ipb-halle.de>
* Windows build hack
|
| 74978bfa |
2012-03-06 Steffen Neumann <sneumann@ipb-halle.de>
* Windows build fixes, removed old configure.in
|
| 81105555 |
2012-02-23 Steffen Neumann <sneumann@ipb-halle.de>
* Moved from the ancient embedded Rcpp to RcppClassic,
thanks to the work of Dirk Eddelbuettel who did the porting
|
| 68d019ea |
|
| cf85c521 |
2010-11-04 Steffen Neumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* Corrected bug that leads to wrong monoisotopic masses for molecules
|
| cf85c521 |
containing elements where the most abundant isotope is not the first one,
discovered by Ralf Tautenhahn
2010-10-22 Steffen Neumann <sneumann@ipb-halle.de>
* R/elements.R: Added remaining elements to PSE,
contributed by Canteri Roberto (http://m2b2.fbk.eu/en/people)
|
| 87d7cdab |
2010-05-18 Steffen Neumann <sneumann@ipb-halle.de>
* added Runit test infrastructure
|
| 3f50a688 |
2010-04-02 Steffen Neumann <sneumann@ipb-halle.de>
* added Selenium to list of elements
|
| 2a6f992e |
* added Cobalt to list of elements
|
| 759bd410 |
* fixed Selenium abundances and masses
|
| 3f50a688 |
|
| 1a31de7c |
2010-02-08 Steffen Neumann <sneumann@ipb-halle.de>
* added parameter maxisotopes to getMolecule() and decompose*()
|
| 4ef80caa |
2008-09-02 ckuhl <ckuhl@ipb-halle.de>
* R/elements.R: added Deuterium
|
| 8dce3af9 |
2008-08-11 sneumann <sneumann@ipb-halle.de>
* R/elements.R (initializeCharges): added initializeCharges, which
can be useful for getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
* R/Rdisop.R: fixed important bug which always initialised the
full PSE when supplying a special elements list
|
| 68d019ea |
|
| 65f2a99b |
2008-04-23 sneumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* R/elements.R: fixed some masses/abundances,
|
| 65f2a99b |
added more elements
|
| 41a70727 |
2008-02-15 sneumann <sneumann@kons.ipb-sub.ipb-halle.de>
* R/elements.R (initializePSE): Fixed Mass of Na isotope
|
| 724326b2 |
2007-12-04 sneumann <sneumann@ipb-halle.de>
|
| a0dc84ad |
* configure.win, src/Makevars.win, src/win/*: Fix Windows build
|
| 16488639 |
2007-12-04 sneumann <sneumann@ipb-halle.de>
|
| a0dc84ad |
|
| 724326b2 |
* R/Rdisop.R, man/decomposeMass.Rd: added absolute mass deviation
2007-10-29 begert <begert@ipb-halle.de>
* R/elements.R: Fixed O mass
2007-10-19 sneumann <sneumann@ipb-halle.de>
|
| 2092fcf6 |
* NAMESPACE: Re-enabled useDynLib(libims) to fix Linux Build
|
| 95c9c9ca |
2007-10-15 sneumann <sneumann@ipb-halle.de>
|
| 724326b2 |
* configure.win, src/Makevars.win: Fix Windows build
|
| 95c9c9ca |
|
| 995ff056 |
2007-10-14 Steffen Neumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* man: fixed some manpages
|
| 995ff056 |
|
| 21130c8c |
2007-07-26 sneumann <sneumann@ipb-halle.de>
* removed several get*Masses in favour of getMass
* polished vignette
2007-07-11 sneumann <sneumann@ipb-halle.de>
* R/elements.R, R/Rdisop.R: Formatting changes
* configure.in: disabled autogen for imslib
2007-07-09 sneumann <sneumann@ipb-halle.de>
* DESCRIPTION (Version): bumped Version following BioC scheme
2007-07-03 sneumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* src/disop.cpp: Clear error Message before running
|
| 21130c8c |
2007-06-14 sneumann <sneumann@ipb-halle.de>
* R/Rdisop.R: removed CHNOPS warning message
* Windows: first Windows build
2007-06-07 sneumann <sneumann@ipb-halle.de>
* R/Rdisop.R (decomposeMass): fixed call
2007-06-05 sneumann <sneumann@ipb-halle.de>
* src/disop.cpp: Fixed stack imbalance for empty decompositions
|
| 68d019ea |
* src/disop.cpp: improved Error Handling
|
| 21130c8c |
2007-05-25 sneumann <sneumann@ipb-halle.de>
* R/elements.R: Added na, k, cl, br, f, i, fe, mg, ca
* R/Rdisop.R: moved isotope table to own file
2007-05-15 Steffen Neumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* Added addMolecule and subMolecule
|
| 21130c8c |
to do arithmetics with adducts / fragments
2007-05-04 Steffen Neumann <sneumann@ipb-halle.de>
* configure.in: Re-Added local copy of IMS as fallback
2007-04-30 Steffen Neumann <sneumann@ipb-halle.de>
|
| 68d019ea |
* R/zzz.R: removed unnecesary library.dynam()
|
| 21130c8c |
which also caused problems on systems without libR.so
* src/ims/*: moved imslib sources into src/ subfolder
instead of using unchanged libims.a
2007-03-23 Steffen Neumann <sneumann@ipb-halle.de>
* src/disop.cpp: Removed decomposeMass(), this case is handled by
the R code.
|
