From a9ebcfb8c608f90ff3cbb10382786a0bb5f3ee85 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@alumni.cam.ac.uk>
Date: Wed, 26 Feb 2020 15:56:52 +0000
Subject: [PATCH] update for polarised SSIP descriptions.
---
phasecalculator/test/iotest/phasetransferxmlcreatortest.py | 4 ++--
phasecalculator/test/resources/expected_phase.xml | 2 +-
phasecalculator/test/resources/expected_solvent.xml | 2 +-
3 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
index aaa9a14..59b9086 100755
--- a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
+++ b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
@@ -129,7 +129,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
</ssip:Surfaces>
</ssip:SurfaceInformation>
<ssip:SSIPs>
- <ssip:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/>
+ <ssip:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/>
<ssip:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697"/>
<ssip:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159"/>
<ssip:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455"/>
@@ -141,7 +141,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
<ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
<ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
<ssip:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593"/>
- <ssip:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/>
+ <ssip:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/>
</ssip:SSIPs>
</ssip:SSIPMolecule>"""
self.mol_info_list = [
diff --git a/phasecalculator/test/resources/expected_phase.xml b/phasecalculator/test/resources/expected_phase.xml
index f28ca30..ff05465 100644
--- a/phasecalculator/test/resources/expected_phase.xml
+++ b/phasecalculator/test/resources/expected_phase.xml
@@ -54,7 +54,7 @@
</ssip:Surface>
</ssip:Surfaces>
</ssip:SurfaceInformation>
- <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
+ <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/>
diff --git a/phasecalculator/test/resources/expected_solvent.xml b/phasecalculator/test/resources/expected_solvent.xml
index 3bdad33..f115396 100644
--- a/phasecalculator/test/resources/expected_solvent.xml
+++ b/phasecalculator/test/resources/expected_solvent.xml
@@ -52,7 +52,7 @@
</ssip:Surface>
</ssip:Surfaces>
</ssip:SurfaceInformation>
- <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
+ <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
<phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
<cml:atomArray>
<cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/>
--
GitLab