Browse code

Added a unit test for charges, currently disabled

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
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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
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 2012-10-26  Steffen Neumann  <sneumann@ipb-halle.de>
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 	* /inst/doc -> /vignettes: to please lates R devel
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 Package: Rdisop
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 Title: Decomposition of Isotopic Patterns
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-Version: 1.31.0
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-Date: 2014-01-28
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+Version: 1.31.1
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+Date: 2015-12-08
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 Author: Anton Pervukhin <apervukh@minet.uni-jena.de>, Steffen Neumann <sneumann@ipb-halle.de> 
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 Maintainer: Steffen Neumann <sneumann@ipb-halle.de>
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 Description: Identification of metabolites using high precision mass
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new file mode 100644
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+##
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+## These checks require the correct values !!!
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+## 
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+test.getMoleculeWithCharge <- function() {
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+  checkEqualsNumeric(852.354928,
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+                     getMolecule("C49H56FeN4O6",initializePSE(),z=0)$exactmass,
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+		     tolerance = 0.00005) 
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+}
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+test.cid24892761 <- function() {
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+  checkEqualsNumeric(447.089515,
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+                     getMolecule("C15H23N6O5Se+",c(initializePSE(),initializeCharges()),z=1)$exactmass,
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+		     tolerance = 0.00005) 
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+}
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+test.cid24892761 <- function() {
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+  checkEqualsNumeric(447.089515,
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+                     getMolecule("C15H23N6O5Se+",c(initializePSE(),initializeCharges()),z=-1)$exactmass,
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+		     tolerance = 0.00005) 
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+}
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