From b5b616924bca7b52e928022a18fe5c3594a5550f Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@alumni.cam.ac.uk>
Date: Mon, 20 Apr 2020 15:47:18 +0100
Subject: [PATCH] update from phasexmlcreator increase to number of dp in
component molefraction in solvent names.
---
.../test/analysistest/fgipanalysistest.py | 20 +-
.../iotest/phasetransferxmlcreatortest.py | 4 +-
.../test/iotest/solventextractortest.py | 2 +-
.../test/resources/expected_bindingenergy.xml | 602 +++++++++---------
.../test/resources/expected_freeenergy.xml | 602 +++++++++---------
.../test/resources/expected_parsedbinding.xml | 602 +++++++++---------
.../test/resources/expected_parsedfree.xml | 602 +++++++++---------
.../test/resources/expected_phase.xml | 2 +-
.../test/resources/expected_solvent.xml | 2 +-
.../resources/expected_solvent_fracocc.xml | 602 +++++++++---------
.../resources/expected_solventbinding.xml | 602 +++++++++---------
.../test/resources/expected_solventfree.xml | 602 +++++++++---------
...1645water0.8355binding_poly_fit_split.csv} | 0
...l0.1645water0.8355free_poly_fit_split.csv} | 0
.../runnerstest/fgipanalysisrunnertest.py | 16 +-
.../runnerstest/phasecalculatorrunnertest.py | 16 +-
.../similarityanalysisrunnertest.py | 4 +-
17 files changed, 2140 insertions(+), 2140 deletions(-)
rename phasecalculator/test/resources/testfiles/{1-butanol0.165water0.835binding_poly_fit_split.csv => 1-butanol0.1645water0.8355binding_poly_fit_split.csv} (100%)
rename phasecalculator/test/resources/testfiles/{1-butanol0.165water0.835free_poly_fit_split.csv => 1-butanol0.1645water0.8355free_poly_fit_split.csv} (100%)
diff --git a/phasecalculator/test/analysistest/fgipanalysistest.py b/phasecalculator/test/analysistest/fgipanalysistest.py
index b9fd26c..55f2e91 100755
--- a/phasecalculator/test/analysistest/fgipanalysistest.py
+++ b/phasecalculator/test/analysistest/fgipanalysistest.py
@@ -58,20 +58,20 @@ class FGIPAnalysisTestCase(unittest.TestCase):
self.parent_directory
/ "resources"
/ "testfiles"
- / "1-butanol0.165water0.835binding_poly_fit_split.csv"
+ / "1-butanol0.1645water0.8355binding_poly_fit_split.csv"
)
.absolute()
.as_posix()
)
- self.matrix_file = "1-butanol0.165water0.835_solv_map.csv"
- self.solvent_map = "1-butanol0.165water0.835_solv_map.svg"
- self.fgip_file = "1-butanol0_165water0_835_FGIP.svg"
+ self.matrix_file = "1-butanol0.1645water0.8355_solv_map.csv"
+ self.solvent_map = "1-butanol0.1645water0.8355_solv_map.svg"
+ self.fgip_file = "1-butanol0_1645water0_8355_FGIP.svg"
self.expected_latex = r"""
\begin{figure}[H]
\centering
- \includegraphics[width=0.95\textwidth]{1-butanol0_165water0_835_FGIP.eps}
- \caption{FGIP for 1-butanol0.165water0.835 at 298K.}
- \label{fig:1-butanol0_165water0_835solvationmap}
+ \includegraphics[width=0.95\textwidth]{1-butanol0_1645water0_8355_FGIP.eps}
+ \caption{FGIP for 1-butanol0.1645water0.8355 at 298K.}
+ \label{fig:1-butanol0_1645water0_8355solvationmap}
\end{figure}
"""
self.frac_occ_inf_dict = fgipanalysis.solvmapgen.fractionaloccupancycalculator.read_fractional_occupancy_information(self.frac_occ_filename)
@@ -142,7 +142,7 @@ class FGIPAnalysisTestCase(unittest.TestCase):
8,
)
self.assertListEqual([(0, 0)], plot_outputs)
- self.assertEqual(["1-butanol0.165water0.835_solv_map.svg"], filenames)
+ self.assertEqual(["1-butanol0.1645water0.8355_solv_map.svg"], filenames)
self.assertTrue(pathlib.Path(self.matrix_file).is_file())
self.assertTrue(pathlib.Path(self.solvent_map).is_file())
@@ -155,7 +155,7 @@ class FGIPAnalysisTestCase(unittest.TestCase):
"""
self.assertEqual(
- "1-butanol0.165water0.835",
+ "1-butanol0.1645water0.8355",
fgipanalysis.get_solvent_id_from_poly_filename(self.poly_file),
)
@@ -171,7 +171,7 @@ class FGIPAnalysisTestCase(unittest.TestCase):
fgipanalysis.EPSILON_I_LIST,
fgipanalysis.EPSILON_J_LIST,
self.frac_occ_inf_dict,
- "1-butanol0.165water0.835",
+ "1-butanol0.1645water0.8355",
self.poly_file,
8,
)
diff --git a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
index 59b9086..8b683e9 100755
--- a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
+++ b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
@@ -277,8 +277,8 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
actual_info_list = self.solvent_info_list
self.assertEqual(1, len(actual_info_list))
actual_information = actual_info_list[0]
- self.assertEqual("1-butanol0.165water0.835", actual_information["solvent_name"])
- self.assertEqual("1-butanol0.165water0.835", actual_information["solvent_id"])
+ self.assertEqual("1-butanol0.1645water0.8355", actual_information["solvent_name"])
+ self.assertEqual("1-butanol0.1645water0.8355", actual_information["solvent_id"])
actual_list = actual_information["ssip_info_list"]
for entry, information_dict in enumerate(actual_list):
with self.subTest(entry=entry):
diff --git a/phasecalculator/test/iotest/solventextractortest.py b/phasecalculator/test/iotest/solventextractortest.py
index 4846972..dbf7877 100755
--- a/phasecalculator/test/iotest/solventextractortest.py
+++ b/phasecalculator/test/iotest/solventextractortest.py
@@ -55,7 +55,7 @@ class SolventExtractorTestCase(unittest.TestCase):
.absolute()
.as_posix()
)
- self.output_filename = "1-butanol0.165water0.835binding.xml"
+ self.output_filename = "1-butanol0.1645water0.8355binding.xml"
self.solvent_filename = (
(parent_directory / "resources/expected_solvent.xml").absolute().as_posix()
)
diff --git a/phasecalculator/test/resources/expected_bindingenergy.xml b/phasecalculator/test/resources/expected_bindingenergy.xml
index a4ee51d..07c659f 100644
--- a/phasecalculator/test/resources/expected_bindingenergy.xml
+++ b/phasecalculator/test/resources/expected_bindingenergy.xml
@@ -2,1807 +2,1807 @@
<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xml-cml.org/schema http://www-hunter.ch.cam.ac.uk/schema/cmlschema.xsd http://www-hunter.ch.cam.ac.uk/SSIP http://www-hunter.ch.cam.ac.uk/schema/SSIP.xsd http://www-hunter.ch.cam.ac.uk/PhaseSchema http://www-hunter.ch.cam.ac.uk/schema/PhaseSchema.xsd">
<phase:BindingEnergyCollection>
- <phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.50100315332989</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.50100315332989</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.9888840415183053</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-2.9888840415183053</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-48.137180257433975</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-48.137180257433975</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-26.865266648919235</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-26.865266648919235</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.699479559632714</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-41.699479559632714</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.828827431520363</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.828827431520363</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-8.358304765913138</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-8.358304765913138</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-7.8509501303613725</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-7.8509501303613725</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="2.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="2.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-7.302777785710096</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-7.302777785710096</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-16.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-16.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.13968136812907</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-41.13968136812907</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-3.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-3.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.897482395185177</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.897482395185177</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="0.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6325526144932616</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6325526144932616</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-14.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-14.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-33.86235316946817</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-33.86235316946817</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="5.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="5.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-18.725222895279163</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-18.725222895279163</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="6.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="6.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-24.920806987581315</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-24.920806987581315</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.945739678177323</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-5.945739678177323</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-10.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-10.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.227523788447186</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.227523788447186</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-8.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-8.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-18.19533709811103</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-18.19533709811103</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.463730955100202</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-10.463730955100202</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-7.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-7.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.575166741397783</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-14.575166741397783</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-0.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-0.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6591775102415511</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6591775102415511</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-14.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-14.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-34.70203775388292</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-34.70203775388292</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-10.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-10.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-24.066893895316408</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-24.066893895316408</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="6.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="6.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.481129621431176</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.481129621431176</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-6.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-6.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-11.003365997392333</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-11.003365997392333</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-13.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-13.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-31.063434758239556</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-31.063434758239556</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-0.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-0.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.839952122881105</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.839952122881105</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="9.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="9.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.166994789529106</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.166994789529106</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.603649758196038</phase:TotalEnergy>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-19.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-47.857279488297806</phase:TotalEnergy>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-18.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-46.737677046751855</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="9.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.18099880450816</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-2.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.6981890037641656</phase:TotalEnergy>
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</phase:EnergyContributions>
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- <phase:BindingEnergy phase:moleculeID="7.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-30.253323216543937</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-30.253323216543937</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.510599533746973</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-5.510599533746973</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.704450559213288</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-5.704450559213288</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-15.408301615504048</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-15.408301615504048</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.762394607171706</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-1.762394607171706</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-3.018261391638856</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-3.018261391638856</phase:EnergyContribution>
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- <phase:BindingEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-39.18039068042606</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-39.18039068042606</phase:EnergyContribution>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-44.498475312101725</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6294838212574159</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.19548835636406</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-10.19548835636406</phase:EnergyContribution>
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</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-32.21402548186668</phase:TotalEnergy>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-39.670515565993874</phase:TotalEnergy>
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</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-6.399483380887337</phase:TotalEnergy>
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</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-11.27457114636377</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-11.27457114636377</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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</phase:EnergyContributions>
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+ <phase:BindingEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.0025841975895</phase:TotalEnergy>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.312039531195163</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-12.18865375560683</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-20.710208550556914</phase:TotalEnergy>
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</phase:EnergyContributions>
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+ <phase:BindingEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.037737177659457</phase:TotalEnergy>
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- <phase:BindingEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-16.52168685090915</phase:TotalEnergy>
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</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.095015035233825</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.095015035233825</phase:EnergyContribution>
diff --git a/phasecalculator/test/resources/expected_freeenergy.xml b/phasecalculator/test/resources/expected_freeenergy.xml
index fb6e21c..6069021 100644
--- a/phasecalculator/test/resources/expected_freeenergy.xml
+++ b/phasecalculator/test/resources/expected_freeenergy.xml
@@ -2,1807 +2,1807 @@
<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xml-cml.org/schema http://www-hunter.ch.cam.ac.uk/schema/cmlschema.xsd http://www-hunter.ch.cam.ac.uk/SSIP http://www-hunter.ch.cam.ac.uk/schema/SSIP.xsd http://www-hunter.ch.cam.ac.uk/PhaseSchema http://www-hunter.ch.cam.ac.uk/schema/PhaseSchema.xsd">
<phase:FreeEnergyCollection>
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+ <phase:FreeEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-36.17780834231815</phase:TotalEnergy>
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</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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+ <phase:FreeEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-19.771820224222086</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-19.771820224222086</phase:EnergyContribution>
diff --git a/phasecalculator/test/resources/expected_parsedbinding.xml b/phasecalculator/test/resources/expected_parsedbinding.xml
index 3ea7f5b..85c23e0 100644
--- a/phasecalculator/test/resources/expected_parsedbinding.xml
+++ b/phasecalculator/test/resources/expected_parsedbinding.xml
@@ -1,1806 +1,1806 @@
<?xml version='1.0' encoding='UTF-8'?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema">
- <phase:BindingEnergyCollection><phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergyCollection><phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.50100315332989</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.50100315332989</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.9888840415183053</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-2.9888840415183053</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-48.137180257433975</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-48.137180257433975</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-26.865266648919235</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-26.865266648919235</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.699479559632714</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-41.699479559632714</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.828827431520363</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.828827431520363</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-8.358304765913138</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-8.358304765913138</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-7.8509501303613725</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-7.8509501303613725</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="2.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="2.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-7.302777785710096</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-7.302777785710096</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-16.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-16.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.13968136812907</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-41.13968136812907</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-3.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-3.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.897482395185177</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.897482395185177</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="0.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6325526144932616</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6325526144932616</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-14.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-14.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-33.86235316946817</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-33.86235316946817</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="5.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="5.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-18.725222895279163</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-18.725222895279163</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="6.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="6.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-24.920806987581315</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-24.920806987581315</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.945739678177323</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-5.945739678177323</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-10.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-10.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.227523788447186</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.227523788447186</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-8.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-8.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-18.19533709811103</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-18.19533709811103</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.463730955100202</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-10.463730955100202</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-7.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-7.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.575166741397783</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-14.575166741397783</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-0.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-0.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6591775102415511</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6591775102415511</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-14.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-14.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-34.70203775388292</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-34.70203775388292</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-10.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-10.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-24.066893895316408</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-24.066893895316408</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="6.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="6.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.481129621431176</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.481129621431176</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-6.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-6.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-11.003365997392333</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-11.003365997392333</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-13.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-13.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-31.063434758239556</phase:TotalEnergy>
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</phase:EnergyContributions>
</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-0.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.839952122881105</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-1.839952122881105</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="9.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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+ <phase:BindingEnergy phase:moleculeID="-19.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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</phase:BindingEnergy>
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</phase:BindingEnergy>
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+ <phase:BindingEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-39.18039068042606</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-39.18039068042606</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-44.498475312101725</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-44.498475312101725</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6294838212574159</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6294838212574159</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.19548835636406</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-10.19548835636406</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-32.21402548186668</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-32.21402548186668</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-39.670515565993874</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-39.670515565993874</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-6.399483380887337</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-6.399483380887337</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-11.27457114636377</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-11.27457114636377</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-48.69698198567088</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-48.69698198567088</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.0025841975895</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.0025841975895</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.312039531195163</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.312039531195163</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-12.18865375560683</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-12.18865375560683</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-20.710208550556914</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-20.710208550556914</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.037737177659457</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-14.037737177659457</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-16.52168685090915</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-16.52168685090915</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.095015035233825</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.095015035233825</phase:EnergyContribution>
diff --git a/phasecalculator/test/resources/expected_parsedfree.xml b/phasecalculator/test/resources/expected_parsedfree.xml
index 4bdd3a6..f4d0922 100644
--- a/phasecalculator/test/resources/expected_parsedfree.xml
+++ b/phasecalculator/test/resources/expected_parsedfree.xml
@@ -1,1806 +1,1806 @@
<?xml version='1.0' encoding='UTF-8'?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema">
- <phase:FreeEnergyCollection><phase:FreeEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergyCollection><phase:FreeEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-36.17780834231815</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-36.17780834231815</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.6656892305065674</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.6656892305065674</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-46.81398544642224</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-46.81398544642224</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-25.542071837907496</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-25.542071837907496</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-40.376284748620975</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-40.376284748620975</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-20.505632620508624</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-20.505632620508624</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-7.0351099549014</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-7.0351099549014</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="-4.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-6.527755319349635</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-6.527755319349635</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="2.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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<phase:EnergyContribution phase:ssipID="1">-5.979582974698358</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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<phase:TotalEnergy>-39.81648655711733</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-39.81648655711733</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="-3.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-3.5742875841734394</phase:TotalEnergy>
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<phase:EnergyContribution phase:ssipID="1">-3.5742875841734394</phase:EnergyContribution>
</phase:EnergyContributions>
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<phase:TotalEnergy>-0.30935780348152364</phase:TotalEnergy>
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</phase:EnergyContributions>
</phase:FreeEnergy>
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</phase:EnergyContributions>
</phase:FreeEnergy>
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<phase:EnergyContribution phase:ssipID="1">-17.402028084267425</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="6.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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</phase:EnergyContributions>
</phase:FreeEnergy>
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</phase:FreeEnergy>
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</phase:FreeEnergy>
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</phase:EnergyContributions>
</phase:FreeEnergy>
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</phase:EnergyContributions>
</phase:FreeEnergy>
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</phase:EnergyContributions>
</phase:FreeEnergy>
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</phase:FreeEnergy>
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</phase:FreeEnergy>
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+ <phase:FreeEnergy phase:moleculeID="6.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-23.11704122626521</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-23.11704122626521</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-16.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-16.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-40.09638560870514</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-40.09638560870514</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="8.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="8.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-32.36905001125229</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-32.36905001125229</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="7.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="7.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-30.39955760063464</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-30.39955760063464</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-1.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.2804549471842999</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.2804549471842999</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-19.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-19.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-46.53408467728607</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-46.53408467728607</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-18.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-18.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-45.41448223574012</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-45.41448223574012</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="9.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="9.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-39.85780399349642</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-39.85780399349642</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-2.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-2.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.3749941927524276</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.3749941927524276</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="7.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-28.930128405532198</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-28.930128405532198</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.187404722735235</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.187404722735235</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.38125574820155</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.38125574820155</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.085106804492309</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-14.085106804492309</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-0.43919979615996807</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-0.43919979615996807</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.695066580627118</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.695066580627118</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.85719586941432</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.85719586941432</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-43.175280501089986</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-43.175280501089986</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-0.3062890102456779</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-0.3062890102456779</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-8.87229354535232</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-8.87229354535232</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-30.89083067085494</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-30.89083067085494</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-38.347320754982135</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-38.347320754982135</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.076288569875599</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-5.076288569875599</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-9.951376335352032</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-9.951376335352032</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-47.37378717465914</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-47.37378717465914</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.67938938657776</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.67938938657776</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.988844720183425</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-2.988844720183425</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.865458944595092</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-10.865458944595092</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-19.387013739545175</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-19.387013739545175</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-12.714542366647718</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-12.714542366647718</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-15.19849203989741</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-15.19849203989741</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-19.771820224222086</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-19.771820224222086</phase:EnergyContribution>
diff --git a/phasecalculator/test/resources/expected_phase.xml b/phasecalculator/test/resources/expected_phase.xml
index ff05465..ed9136b 100644
--- a/phasecalculator/test/resources/expected_phase.xml
+++ b/phasecalculator/test/resources/expected_phase.xml
@@ -3,7 +3,7 @@
<phase:Mixtures>
<phase:Mixture phase:soluteID="298.000KELVIN">
<phase:Phases>
- <phase:Phase phase:solventID="1-butanol0.165water0.835298.000KELVIN" phase:units="MOLAR">
+ <phase:Phase phase:solventID="1-butanol0.1645water0.8355298.000KELVIN" phase:units="MOLAR">
<phase:Molecules>
<phase:Molecule phase:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:moleFraction="0.1645"><cml:molecule ssip:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" cml:id="LRHPLDYGYMQRHN-UHFFFAOYSA-N">
<cml:atomArray>
diff --git a/phasecalculator/test/resources/expected_solvent.xml b/phasecalculator/test/resources/expected_solvent.xml
index f115396..983a43f 100644
--- a/phasecalculator/test/resources/expected_solvent.xml
+++ b/phasecalculator/test/resources/expected_solvent.xml
@@ -1,7 +1,7 @@
<?xml version='1.0' encoding='UTF-8'?>
<phase:SolventList xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:ssip="http://www-hunter.ch.cam.ac.uk/SSIP" xmlns:cml="http://www.xml-cml.org/schema">
<phase:Solvents>
- <phase:Solvent phase:solventID="1-butanol0.165water0.835" phase:solventName="1-butanol0.165water0.835" phase:units="MOLAR">
+ <phase:Solvent phase:solventID="1-butanol0.1645water0.8355" phase:solventName="1-butanol0.1645water0.8355" phase:units="MOLAR">
<phase:Molecules>
<phase:Molecule phase:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:moleFraction="0.1645"><cml:molecule ssip:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" cml:id="LRHPLDYGYMQRHN-UHFFFAOYSA-N">
<cml:atomArray>
diff --git a/phasecalculator/test/resources/expected_solvent_fracocc.xml b/phasecalculator/test/resources/expected_solvent_fracocc.xml
index 4d7992a..17dc7f5 100644
--- a/phasecalculator/test/resources/expected_solvent_fracocc.xml
+++ b/phasecalculator/test/resources/expected_solvent_fracocc.xml
@@ -2,306 +2,306 @@
<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
<phase:FractionalOccupancyCollection xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xml-cml.org/schema http://www-hunter.ch.cam.ac.uk/schema/cmlschema.xsd http://www-hunter.ch.cam.ac.uk/SSIP http://www-hunter.ch.cam.ac.uk/schema/SSIP.xsd http://www-hunter.ch.cam.ac.uk/PhaseSchema http://www-hunter.ch.cam.ac.uk/schema/PhaseSchema.xsd">
<phase:FractionalOccupancies>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.100solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.200solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.300solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.400solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.500solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.600solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.700solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.800solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-0.900solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-1.000solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-1.100solute" phase:temperature="298.0"/>
- <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.165water0.835" phase:soluteID="-1.200solute" phase:temperature="298.0"/>
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+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="0.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="0.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="0.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="0.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="0.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="1.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="10.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="2.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="3.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="4.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="5.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="6.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="7.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="8.900solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.000solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.100solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.200solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.300solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.400solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.500solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.600solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.700solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.800solute" phase:temperature="298.0"/>
+ <phase:FractionalOccupancy phase:value="1.2090405933333335" phase:solventID="1-butanol0.1645water0.8355" phase:soluteID="9.900solute" phase:temperature="298.0"/>
</phase:FractionalOccupancies>
</phase:FractionalOccupancyCollection>
diff --git a/phasecalculator/test/resources/expected_solventbinding.xml b/phasecalculator/test/resources/expected_solventbinding.xml
index a4ee51d..07c659f 100644
--- a/phasecalculator/test/resources/expected_solventbinding.xml
+++ b/phasecalculator/test/resources/expected_solventbinding.xml
@@ -2,1807 +2,1807 @@
<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xml-cml.org/schema http://www-hunter.ch.cam.ac.uk/schema/cmlschema.xsd http://www-hunter.ch.cam.ac.uk/SSIP http://www-hunter.ch.cam.ac.uk/schema/SSIP.xsd http://www-hunter.ch.cam.ac.uk/PhaseSchema http://www-hunter.ch.cam.ac.uk/schema/PhaseSchema.xsd">
<phase:BindingEnergyCollection>
- <phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-15.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.50100315332989</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.50100315332989</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="1.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.9888840415183053</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-2.9888840415183053</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-19.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-48.137180257433975</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-48.137180257433975</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-11.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-26.865266648919235</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-26.865266648919235</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-17.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-41.699479559632714</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-41.699479559632714</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-9.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.828827431520363</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.828827431520363</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:BindingEnergy>
- <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:BindingEnergy phase:moleculeID="-5.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-8.358304765913138</phase:TotalEnergy>
<phase:EnergyContributions>
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<phase:TotalEnergy>-23.0025841975895</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
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+ <phase:BindingEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-20.710208550556914</phase:TotalEnergy>
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<phase:TotalEnergy>-14.037737177659457</phase:TotalEnergy>
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<phase:TotalEnergy>-16.52168685090915</phase:TotalEnergy>
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+ <phase:BindingEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.095015035233825</phase:TotalEnergy>
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diff --git a/phasecalculator/test/resources/expected_solventfree.xml b/phasecalculator/test/resources/expected_solventfree.xml
index fb6e21c..6069021 100644
--- a/phasecalculator/test/resources/expected_solventfree.xml
+++ b/phasecalculator/test/resources/expected_solventfree.xml
@@ -2,1807 +2,1807 @@
<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
<phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.xml-cml.org/schema http://www-hunter.ch.cam.ac.uk/schema/cmlschema.xsd http://www-hunter.ch.cam.ac.uk/SSIP http://www-hunter.ch.cam.ac.uk/schema/SSIP.xsd http://www-hunter.ch.cam.ac.uk/PhaseSchema http://www-hunter.ch.cam.ac.uk/schema/PhaseSchema.xsd">
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+ <phase:FreeEnergy phase:moleculeID="7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-28.930128405532198</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-28.930128405532198</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.187404722735235</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.187404722735235</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-4.38125574820155</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-4.38125574820155</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-7.600solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-14.085106804492309</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-14.085106804492309</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="0.400solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-0.43919979615996807</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-0.43919979615996807</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-2.300solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-1.695066580627118</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-1.695066580627118</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-16.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-37.85719586941432</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-37.85719586941432</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-18.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-43.175280501089986</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-43.175280501089986</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-0.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-0.3062890102456779</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-0.3062890102456779</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-8.87229354535232</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-8.87229354535232</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-30.89083067085494</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-30.89083067085494</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-38.347320754982135</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-38.347320754982135</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-5.076288569875599</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-5.076288569875599</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-9.951376335352032</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-9.951376335352032</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-19.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-47.37378717465914</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-47.37378717465914</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="6.100solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-21.67938938657776</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-21.67938938657776</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="1.900solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-2.988844720183425</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-2.988844720183425</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="3.800solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-10.865458944595092</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-10.865458944595092</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-9.500solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-19.387013739545175</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-19.387013739545175</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="4.200solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-12.714542366647718</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-12.714542366647718</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="-8.000solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-15.19849203989741</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-15.19849203989741</phase:EnergyContribution>
</phase:EnergyContributions>
</phase:FreeEnergy>
- <phase:FreeEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.165water0.835" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
+ <phase:FreeEnergy phase:moleculeID="5.700solute" phase:toSolventID="1-butanol0.1645water0.8355" phase:fromSolventID="" phase:valueType="MOLEFRACTION">
<phase:TotalEnergy>-19.771820224222086</phase:TotalEnergy>
<phase:EnergyContributions>
<phase:EnergyContribution phase:ssipID="1">-19.771820224222086</phase:EnergyContribution>
diff --git a/phasecalculator/test/resources/testfiles/1-butanol0.165water0.835binding_poly_fit_split.csv b/phasecalculator/test/resources/testfiles/1-butanol0.1645water0.8355binding_poly_fit_split.csv
similarity index 100%
rename from phasecalculator/test/resources/testfiles/1-butanol0.165water0.835binding_poly_fit_split.csv
rename to phasecalculator/test/resources/testfiles/1-butanol0.1645water0.8355binding_poly_fit_split.csv
diff --git a/phasecalculator/test/resources/testfiles/1-butanol0.165water0.835free_poly_fit_split.csv b/phasecalculator/test/resources/testfiles/1-butanol0.1645water0.8355free_poly_fit_split.csv
similarity index 100%
rename from phasecalculator/test/resources/testfiles/1-butanol0.165water0.835free_poly_fit_split.csv
rename to phasecalculator/test/resources/testfiles/1-butanol0.1645water0.8355free_poly_fit_split.csv
diff --git a/phasecalculator/test/runnerstest/fgipanalysisrunnertest.py b/phasecalculator/test/runnerstest/fgipanalysisrunnertest.py
index 9d1bb8e..54dad30 100755
--- a/phasecalculator/test/runnerstest/fgipanalysisrunnertest.py
+++ b/phasecalculator/test/runnerstest/fgipanalysisrunnertest.py
@@ -79,19 +79,19 @@ class FGIPAnalysisRunnerTestCase(unittest.TestCase):
self.out_res, self.filename_list = fgiprunner.extract_solvents_and_generate_polynomials(
self.solvent_filename, self.binding_output_filename, self.directory
)
- self.energy_xmlfile = "fgip/298_0K/1-butanol0.165water0.835binding.xml"
+ self.energy_xmlfile = "fgip/298_0K/1-butanol0.1645water0.8355binding.xml"
self.poly_file = (
- "fgip/298_0K/1-butanol0.165water0.835binding_poly_fit_split.csv"
+ "fgip/298_0K/1-butanol0.1645water0.8355binding_poly_fit_split.csv"
)
- self.matrix_file = "fgip/298_0K/1-butanol0.165water0.835_solv_map.csv"
- self.solvent_map = "fgip/298_0K/1-butanol0.165water0.835_solv_map.svg"
- self.fgip_file = "fgip/298_0K/1-butanol0_165water0_835_FGIP.svg"
+ self.matrix_file = "fgip/298_0K/1-butanol0.1645water0.8355_solv_map.csv"
+ self.solvent_map = "fgip/298_0K/1-butanol0.1645water0.8355_solv_map.svg"
+ self.fgip_file = "fgip/298_0K/1-butanol0_1645water0_8355_FGIP.svg"
self.expected_latex = r"""
\begin{figure}[H]
\centering
- \includegraphics[width=0.95\textwidth]{fgip/298_0K/1-butanol0_165water0_835_FGIP.eps}
- \caption{FGIP for 1-butanol0.165water0.835 at 298K.}
- \label{fig:1-butanol0_165water0_835solvationmap}
+ \includegraphics[width=0.95\textwidth]{fgip/298_0K/1-butanol0_1645water0_8355_FGIP.eps}
+ \caption{FGIP for 1-butanol0.1645water0.8355 at 298K.}
+ \label{fig:1-butanol0_1645water0_8355solvationmap}
\end{figure}
"""
diff --git a/phasecalculator/test/runnerstest/phasecalculatorrunnertest.py b/phasecalculator/test/runnerstest/phasecalculatorrunnertest.py
index ba1e808..90b4c40 100755
--- a/phasecalculator/test/runnerstest/phasecalculatorrunnertest.py
+++ b/phasecalculator/test/runnerstest/phasecalculatorrunnertest.py
@@ -127,20 +127,20 @@ class PhaseCalculatorRunnerTestCase(unittest.TestCase):
"temperature_value": 298.0,
"temperature_units": "KELVIN",
}
- self.energy_xmlfile = "fgip/298_0K/1-butanol0.165water0.835binding.xml"
+ self.energy_xmlfile = "fgip/298_0K/1-butanol0.1645water0.8355binding.xml"
self.poly_file = (
- "fgip/298_0K/1-butanol0.165water0.835binding_poly_fit_split.csv"
+ "fgip/298_0K/1-butanol0.1645water0.8355binding_poly_fit_split.csv"
)
- self.matrix_file = "fgip/298_0K/1-butanol0.165water0.835_solv_map.csv"
- self.solvent_map = "fgip/298_0K/1-butanol0.165water0.835_solv_map.svg"
- self.fgip_file = "fgip/298_0K/1-butanol0_165water0_835_FGIP.svg"
+ self.matrix_file = "fgip/298_0K/1-butanol0.1645water0.8355_solv_map.csv"
+ self.solvent_map = "fgip/298_0K/1-butanol0.1645water0.8355_solv_map.svg"
+ self.fgip_file = "fgip/298_0K/1-butanol0_1645water0_8355_FGIP.svg"
self.similarity_file = "fgip/similaritymatrix.csv"
self.expected_latex = r"""
\begin{figure}[H]
\centering
- \includegraphics[width=0.95\textwidth]{fgip/298_0K/1-butanol0_165water0_835_FGIP.eps}
- \caption{FGIP for 1-butanol0.165water0.835 at 298K.}
- \label{fig:1-butanol0_165water0_835solvationmap}
+ \includegraphics[width=0.95\textwidth]{fgip/298_0K/1-butanol0_1645water0_8355_FGIP.eps}
+ \caption{FGIP for 1-butanol0.1645water0.8355 at 298K.}
+ \label{fig:1-butanol0_1645water0_8355solvationmap}
\end{figure}
"""
diff --git a/phasecalculator/test/runnerstest/similarityanalysisrunnertest.py b/phasecalculator/test/runnerstest/similarityanalysisrunnertest.py
index 3618b03..d1b4539 100755
--- a/phasecalculator/test/runnerstest/similarityanalysisrunnertest.py
+++ b/phasecalculator/test/runnerstest/similarityanalysisrunnertest.py
@@ -74,8 +74,8 @@ class SimilarityAnalysisRunnerTestCase(unittest.TestCase):
.as_posix()
)
self.directory = simrun.generate_directory("sim", 298.0, "KELVIN")
- self.energy_xmlfile = "sim/298_0K/1-butanol0.165water0.835free.xml"
- self.poly_file = "sim/298_0K/1-butanol0.165water0.835free_poly_fit_split.csv"
+ self.energy_xmlfile = "sim/298_0K/1-butanol0.1645water0.8355free.xml"
+ self.poly_file = "sim/298_0K/1-butanol0.1645water0.8355free_poly_fit_split.csv"
self.out_res, self.filename_list = simrun.extract_solvents_and_generate_polynomials(
self.solvent_filename, self.free_output_filename, self.directory
)
--
GitLab