From 320f1e07a1c0c95ba598bf0393226a9c2ee07961 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@cam.ac.uk>
Date: Mon, 26 Mar 2018 11:01:15 +0100
Subject: [PATCH] update based on Schema definiton.
---
.../test/iotest/solventxmlreadertest.py | 20 +++++++++----------
.../test/resources/watersolvent.xml | 10 +++++-----
2 files changed, 15 insertions(+), 15 deletions(-)
diff --git a/solventmapcreator/test/iotest/solventxmlreadertest.py b/solventmapcreator/test/iotest/solventxmlreadertest.py
index aacf439..06b8f9b 100644
--- a/solventmapcreator/test/iotest/solventxmlreadertest.py
+++ b/solventmapcreator/test/iotest/solventxmlreadertest.py
@@ -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>
diff --git a/solventmapcreator/test/resources/watersolvent.xml b/solventmapcreator/test/resources/watersolvent.xml
index 68fbabf..90e7238 100644
--- a/solventmapcreator/test/resources/watersolvent.xml
+++ b/solventmapcreator/test/resources/watersolvent.xml
@@ -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>
--
GitLab