Steffen Neumann authored on 12/02/2023 14:01:51
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+2023-02-12 Steffen Neumann <sneumann@msbi-corei> |
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+ |
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+ * search&replace deprecated auto_ptr with unique_ptr |
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+ * use labda functions instead of e.g. bind2nd() |
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+ |
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2019-05-02 Steffen Neumann <sneumann@msbi-corei> |
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* Rdisop-1.45.1: Merge fix by Max Helf for improved |
Steffen Neumann authored on 03/05/2019 06:04:37
Steffen Neumann authored on 02/05/2019 19:57:16
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@@ -1,3 +1,8 @@ |
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+2019-05-02 Steffen Neumann <sneumann@msbi-corei> |
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+ |
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+ * Rdisop-1.44.1: Merge fix by Max Helf for improved |
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+ decomposeMass: element filter handling. |
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+ |
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2019-04-01 Steffen Neumann <sneumann@msbi-corei> |
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* Rdisop-1.43.2: David Rasp helped to remove dependency |
Steffen Neumann authored on 01/04/2019 19:38:30
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+2019-04-01 Steffen Neumann <sneumann@msbi-corei> |
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+ |
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+ * Rdisop-1.43.2: David Rasp helped to remove dependency |
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+ to RcppClassic, which might not be supported at some time |
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+ in the future |
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+ |
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2015-12-08 Steffen Neumann <sneumann@ipb-halle.de> |
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* Added unit test for charge=0 and charge=1 |
From: Steffen Neumann <sneumann@ipb-halle.de>
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@111340 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 08/12/2015 20:19:20
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@81840 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 18/10/2013 19:02:05
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@81839 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 18/10/2013 19:01:55
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@70786 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 26/10/2012 11:32:08
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@@ -1,12 +1,16 @@ |
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+2012-10-26 Steffen Neumann <sneumann@ipb-halle.de> |
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+ |
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+ * src/disop.cpp (decomposeIsotopes): Add support for element count filtering |
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+ |
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2012-04-21 Steffen Neumann <sneumann@ipb-halle.de> |
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* R/elements.R (initializeCharges): Fixed electron mass |
| 4 | 8 |
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2012-03-28 Steffen Neumann <sneumann@ipb-halle.de> |
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* Added citations in package and documentation |
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- |
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-2012-03-26 Steffen Neumann <sneumann@ipb-halle.de> |
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- * src/disop.cpp: fixed missing UNPROTECT(), avoids warning |
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+ |
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+2012-03-26 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * src/disop.cpp: fixed missing UNPROTECT(), avoids warning |
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and possibly memory corruprtion and crashes |
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2012-03-11 Steffen Neumann <sneumann@ipb-halle.de> |
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@@ -21,9 +25,9 @@ |
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2012-02-23 Steffen Neumann <sneumann@ipb-halle.de> |
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* Moved from the ancient embedded Rcpp to RcppClassic, |
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thanks to the work of Dirk Eddelbuettel who did the porting |
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- |
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+ |
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2010-11-04 Steffen Neumann <sneumann@ipb-halle.de> |
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- * Corrected bug that leads to wrong monoisotopic masses for molecules |
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+ * Corrected bug that leads to wrong monoisotopic masses for molecules |
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containing elements where the most abundant isotope is not the first one, |
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discovered by Ralf Tautenhahn |
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@@ -51,10 +55,10 @@ |
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can be useful for getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
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* R/Rdisop.R: fixed important bug which always initialised the |
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full PSE when supplying a special elements list |
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- |
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+ |
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2008-04-23 sneumann <sneumann@ipb-halle.de> |
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- * R/elements.R: fixed some masses/abundances, |
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+ * R/elements.R: fixed some masses/abundances, |
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added more elements |
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2008-02-15 sneumann <sneumann@kons.ipb-sub.ipb-halle.de> |
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@@ -83,7 +87,7 @@ |
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2007-10-14 Steffen Neumann <sneumann@ipb-halle.de> |
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- * man: fixed some manpages |
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+ * man: fixed some manpages |
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2007-07-26 sneumann <sneumann@ipb-halle.de> |
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@@ -101,7 +105,7 @@ |
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2007-07-03 sneumann <sneumann@ipb-halle.de> |
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- * src/disop.cpp: Clear error Message before running |
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+ * src/disop.cpp: Clear error Message before running |
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2007-06-14 sneumann <sneumann@ipb-halle.de> |
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@@ -115,7 +119,7 @@ |
| 115 | 119 |
2007-06-05 sneumann <sneumann@ipb-halle.de> |
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* src/disop.cpp: Fixed stack imbalance for empty decompositions |
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- * src/disop.cpp: improved Error Handling |
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+ * src/disop.cpp: improved Error Handling |
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2007-05-25 sneumann <sneumann@ipb-halle.de> |
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@@ -125,7 +129,7 @@ |
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2007-05-15 Steffen Neumann <sneumann@ipb-halle.de> |
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- * Added addMolecule and subMolecule |
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+ * Added addMolecule and subMolecule |
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to do arithmetics with adducts / fragments |
| 130 | 134 |
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| 131 | 135 |
2007-05-04 Steffen Neumann <sneumann@ipb-halle.de> |
| ... | ... |
@@ -134,7 +138,7 @@ |
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2007-04-30 Steffen Neumann <sneumann@ipb-halle.de> |
| 136 | 140 |
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- * R/zzz.R: removed unnecesary library.dynam() |
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+ * R/zzz.R: removed unnecesary library.dynam() |
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which also caused problems on systems without libR.so |
| 139 | 143 |
* src/ims/*: moved imslib sources into src/ subfolder |
| 140 | 144 |
instead of using unchanged libims.a |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@65324 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 21/04/2012 19:20:05
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@64529 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 28/03/2012 12:17:02
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@@ -1,5 +1,7 @@ |
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-2012-03-26 Steffen Neumann <sneumann@ipb-halle.de> |
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- |
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+2012-03-28 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * Added citations in package and documentation |
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+ |
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+2012-03-26 Steffen Neumann <sneumann@ipb-halle.de> |
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| 3 | 5 |
* src/disop.cpp: fixed missing UNPROTECT(), avoids warning |
| 4 | 6 |
and possibly memory corruprtion and crashes |
| 5 | 7 |
|
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@64461 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 26/03/2012 19:46:37
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@63750 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 11/03/2012 19:53:36
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@63725 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 10/03/2012 19:30:47
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@63551 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 06/03/2012 20:31:22
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@@ -1,3 +1,6 @@ |
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+2012-03-06 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * Windows build fixes, removed old configure.in |
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+ |
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2012-02-23 Steffen Neumann <sneumann@ipb-halle.de> |
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* Moved from the ancient embedded Rcpp to RcppClassic, |
| 3 | 6 |
thanks to the work of Dirk Eddelbuettel who did the porting |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@63004 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 23/02/2012 08:01:30
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@@ -1,3 +1,7 @@ |
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+2012-02-23 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * Moved from the ancient embedded Rcpp to RcppClassic, |
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+ thanks to the work of Dirk Eddelbuettel who did the porting |
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+ |
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2010-11-04 Steffen Neumann <sneumann@ipb-halle.de> |
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* Corrected bug that leads to wrong monoisotopic masses for molecules |
| 3 | 7 |
containing elements where the most abundant isotope is not the first one, |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@50670 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 04/11/2010 08:25:39
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@@ -1,3 +1,12 @@ |
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+2010-11-04 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * Corrected bug that leads to wrong monoisotopic masses for molecules |
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+ containing elements where the most abundant isotope is not the first one, |
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+ discovered by Ralf Tautenhahn |
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+ |
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+2010-10-22 Steffen Neumann <sneumann@ipb-halle.de> |
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+ * R/elements.R: Added remaining elements to PSE, |
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+ contributed by Canteri Roberto (http://m2b2.fbk.eu/en/people) |
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+ |
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2010-05-18 Steffen Neumann <sneumann@ipb-halle.de> |
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* added Runit test infrastructure |
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git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@48670 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 04/08/2010 09:28:00
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@45700 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 02/04/2010 21:19:15
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@@ -1,6 +1,7 @@ |
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2010-04-02 Steffen Neumann <sneumann@ipb-halle.de> |
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* added Selenium to list of elements |
| 3 | 3 |
* added Cobalt to list of elements |
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+ * fixed Selenium abundances and masses |
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2010-02-08 Steffen Neumann <sneumann@ipb-halle.de> |
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* added parameter maxisotopes to getMolecule() and decompose*() |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@45696 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 02/04/2010 20:41:41
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@45693 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 02/04/2010 20:32:01
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@44563 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 08/02/2010 22:34:45
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@33667 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 11/09/2008 11:58:12
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@33178 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 11/08/2008 15:29:44
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@@ -1,3 +1,10 @@ |
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+2008-08-11 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/elements.R (initializeCharges): added initializeCharges, which |
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+ can be useful for getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
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+ * R/Rdisop.R: fixed important bug which always initialised the |
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+ full PSE when supplying a special elements list |
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+ |
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2008-04-23 sneumann <sneumann@ipb-halle.de> |
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* R/elements.R: fixed some masses/abundances, |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@31267 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 23/04/2008 08:48:35
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@30009 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 15/02/2008 09:47:48
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@29147 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 11/12/2007 12:56:24
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@29015 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 04/12/2007 16:18:15
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@@ -1,5 +1,9 @@ |
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2007-12-04 sneumann <sneumann@ipb-halle.de> |
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+ * configure.win, src/Makevars.win, src/win/*: Fix Windows build |
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+ |
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+ 2007-12-04 sneumann <sneumann@ipb-halle.de> |
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+ |
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* R/Rdisop.R, man/decomposeMass.Rd: added absolute mass deviation |
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2007-10-29 begert <begert@ipb-halle.de> |
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@29009 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 04/12/2007 10:24:07
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@@ -1,10 +1,18 @@ |
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-2007-10-19 sneumann <sneumann@lathan.ipb-sub.ipb-halle.de> |
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+2007-12-04 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/Rdisop.R, man/decomposeMass.Rd: added absolute mass deviation |
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+ |
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+2007-10-29 begert <begert@ipb-halle.de> |
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+ |
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+ * R/elements.R: Fixed O mass |
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+ |
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+2007-10-19 sneumann <sneumann@ipb-halle.de> |
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* NAMESPACE: Re-enabled useDynLib(libims) to fix Linux Build |
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2007-10-15 sneumann <sneumann@ipb-halle.de> |
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- * confogure.win, src/Makevars.win: Fix Windows build |
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+ * configure.win, src/Makevars.win: Fix Windows build |
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2007-10-14 Steffen Neumann <sneumann@ipb-halle.de> |
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git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@28072 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 19/10/2007 09:19:01
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@27994 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 15/10/2007 08:04:44
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@27990 bc3139a8-67e5-0310-9ffc-ced21a209358
s.neumann authored on 14/10/2007 19:45:24
git-svn-id: https://hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/Rdisop@27972 bc3139a8-67e5-0310-9ffc-ced21a209358
hpages@fhcrc.org authored on 12/10/2007 19:36:30
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new file mode 100644 |
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@@ -0,0 +1,59 @@ |
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+2007-07-26 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * removed several get*Masses in favour of getMass |
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+ * polished vignette |
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+ |
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+2007-07-11 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/elements.R, R/Rdisop.R: Formatting changes |
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+ * configure.in: disabled autogen for imslib |
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+ |
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+2007-07-09 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * DESCRIPTION (Version): bumped Version following BioC scheme |
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+ |
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+2007-07-03 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * src/disop.cpp: Clear error Message before running |
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+ |
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+2007-06-14 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/Rdisop.R: removed CHNOPS warning message |
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+ * Windows: first Windows build |
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+ |
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+2007-06-07 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/Rdisop.R (decomposeMass): fixed call |
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+ |
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+2007-06-05 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * src/disop.cpp: Fixed stack imbalance for empty decompositions |
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+ * src/disop.cpp: improved Error Handling |
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+ |
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+2007-05-25 sneumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/elements.R: Added na, k, cl, br, f, i, fe, mg, ca |
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+ |
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+ * R/Rdisop.R: moved isotope table to own file |
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+ |
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+2007-05-15 Steffen Neumann <sneumann@ipb-halle.de> |
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+ |
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+ * Added addMolecule and subMolecule |
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+ to do arithmetics with adducts / fragments |
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+ |
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+2007-05-04 Steffen Neumann <sneumann@ipb-halle.de> |
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+ |
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+ * configure.in: Re-Added local copy of IMS as fallback |
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+ |
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+2007-04-30 Steffen Neumann <sneumann@ipb-halle.de> |
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+ |
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+ * R/zzz.R: removed unnecesary library.dynam() |
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+ which also caused problems on systems without libR.so |
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+ * src/ims/*: moved imslib sources into src/ subfolder |
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+ instead of using unchanged libims.a |
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+ |
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+2007-03-23 Steffen Neumann <sneumann@ipb-halle.de> |
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+ |
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+ * src/disop.cpp: Removed decomposeMass(), this case is handled by |
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+ the R code. |
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+ |