FAQ | This is a LIVE service | Changelog

Skip to content
Snippets Groups Projects
Commit 320f1e07 authored by M.D. Driver's avatar M.D. Driver
Browse files

update based on Schema definiton.

parent 16e18f8d
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
solventmapcreator/test/iotest/solventxmlreadertest.py
+ 10
− 10
View file @ 320f1e07
......@@ -73,7 +73,7 @@ class SolventXMLReaderTestCase(unittest.TestCase):
"""
expected_xml = '''<phase:Solvent xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:cml="http://www.xml-cml.org/schema" xmlns:ssip="http://www-hunter.ch.cam.ac.uk/SSIP" phase:solventID="water" phase:solventName="water">
<phase:Molecules>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:x3="0.0569236794019" cml:y3="0.53497425302" cml:z3="-9.99862395488E-5"/>
<cml:atom cml:elementType="H" cml:id="a2" cml:x3="-0.735721920018" cml:y3="-0.0219270863225" cml:z3="-1.029173866E-4"/>
......@@ -92,10 +92,10 @@ class SolventXMLReaderTestCase(unittest.TestCase):
<ssip:NumberOFMEPSPoints>2286</ssip:NumberOFMEPSPoints>
</ssip:SurfaceInformation>
<phase:SSIPs phase:units="MOLAR">
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
</phase:SSIPs>
</phase:Molecule>
</phase:Molecules>
......@@ -117,7 +117,7 @@ class SolventXMLReaderTestCase(unittest.TestCase):
<phase:Solvents>
<phase:Solvent phase:solventID="water" phase:solventName="water">
<phase:Molecules>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:x3="0.0569236794019" cml:y3="0.53497425302" cml:z3="-9.99862395488E-5"/>
<cml:atom cml:elementType="H" cml:id="a2" cml:x3="-0.735721920018" cml:y3="-0.0219270863225" cml:z3="-1.029173866E-4"/>
......@@ -136,10 +136,10 @@ class SolventXMLReaderTestCase(unittest.TestCase):
<ssip:NumberOFMEPSPoints>2286</ssip:NumberOFMEPSPoints>
</ssip:SurfaceInformation>
<phase:SSIPs phase:units="MOLAR">
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
</phase:SSIPs>
</phase:Molecule>
</phase:Molecules>
......
solventmapcreator/test/resources/watersolvent.xml
+ 5
− 5
View file @ 320f1e07
......@@ -3,7 +3,7 @@
<phase:Solvents>
<phase:Solvent phase:solventID="water" phase:solventName="water">
<phase:Molecules>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:x3="0.0569236794019" cml:y3="0.53497425302" cml:z3="-9.99862395488E-5"/>
<cml:atom cml:elementType="H" cml:id="a2" cml:x3="-0.735721920018" cml:y3="-0.0219270863225" cml:z3="-1.029173866E-4"/>
......@@ -22,10 +22,10 @@
<ssip:NumberOFMEPSPoints>2286</ssip:NumberOFMEPSPoints>
</ssip:SurfaceInformation>
<phase:SSIPs phase:units="MOLAR">
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9387503903833574" ssip:nearestAtomID="a3" cml:x3="1.509794550767402" cml:y3="-0.8784982637871289" cml:z3="-1.6986589692899999E-4" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="2.9275582734233065" ssip:nearestAtomID="a2" cml:x3="-1.4603207114038939" cml:y3="-0.790973405157027" cml:z3="0.12362427220238399" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.263074063139137" ssip:nearestAtomID="a1" cml:x3="0.156188781751346" cml:y3="1.6969169177862917" cml:z3="1.172598045109361" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
<phase:SSIP ssip:value="-6.607684490829715" ssip:nearestAtomID="a1" cml:x3="0.06855491260794999" cml:y3="1.9788577934582507" cml:z3="-0.77762067563301" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">55.350000</phase:TotalConcentration></phase:SSIP>
</phase:SSIPs>
</phase:Molecule>
</phase:Molecules>
......
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment