| d5213d9b |
2010-11-04 Steffen Neumann <sneumann@ipb-halle.de>
* Corrected bug that leads to wrong monoisotopic masses for molecules
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)
|
| 62373278 |
2010-05-18 Steffen Neumann <sneumann@ipb-halle.de>
* added Runit test infrastructure
|
| c902fc25 |
2010-04-02 Steffen Neumann <sneumann@ipb-halle.de>
* added Selenium to list of elements
|
| 21d2f2eb |
* added Cobalt to list of elements
|
| 48175943 |
* fixed Selenium abundances and masses
|
| c902fc25 |
|
| 224d93e6 |
2010-02-08 Steffen Neumann <sneumann@ipb-halle.de>
* added parameter maxisotopes to getMolecule() and decompose*()
|
| 4c6b2cb5 |
2008-09-02 ckuhl <ckuhl@ipb-halle.de>
* R/elements.R: added Deuterium
|
| 197c0ab9 |
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
|
| 511d5aac |
2008-04-23 sneumann <sneumann@ipb-halle.de>
* R/elements.R: fixed some masses/abundances,
added more elements
|
| a9a3e513 |
2008-02-15 sneumann <sneumann@kons.ipb-sub.ipb-halle.de>
* R/elements.R (initializePSE): Fixed Mass of Na isotope
|
| 96eb922f |
2007-12-04 sneumann <sneumann@ipb-halle.de>
|
| 4926354d |
* configure.win, src/Makevars.win, src/win/*: Fix Windows build
|
| 34d7efa7 |
2007-12-04 sneumann <sneumann@ipb-halle.de>
|
| 4926354d |
|
| 96eb922f |
* 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>
|
| 6faf5577 |
* NAMESPACE: Re-enabled useDynLib(libims) to fix Linux Build
|
| bc7afc3e |
2007-10-15 sneumann <sneumann@ipb-halle.de>
|
| 96eb922f |
* configure.win, src/Makevars.win: Fix Windows build
|
| bc7afc3e |
|
| 6995bc8c |
2007-10-14 Steffen Neumann <sneumann@ipb-halle.de>
* man: fixed some manpages
|
| fa2a3ee3 |
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>
* src/disop.cpp: Clear error Message before running
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
* src/disop.cpp: improved Error Handling
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>
* Added addMolecule and subMolecule
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>
* R/zzz.R: removed unnecesary library.dynam()
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.
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