From 6a29275e71e6c9d4bf005481483141837196b113 Mon Sep 17 00:00:00 2001
From: Mark Driver <mdd31@alumni.cam.ac.uk>
Date: Sat, 4 Apr 2020 11:52:04 +0100
Subject: [PATCH] add methods to produce CSV summary file of VLE information.

---
 phasecalculator/analysis/vleanalysis.py       | 107 +-
 .../test/analysistest/vleanalysistest.py      | 147 +++
 .../resources/expected_phasecalculated.xml    | 932 ++++++++++++++++++
 3 files changed, 1185 insertions(+), 1 deletion(-)
 create mode 100755 phasecalculator/test/analysistest/vleanalysistest.py
 create mode 100644 phasecalculator/test/resources/expected_phasecalculated.xml

diff --git a/phasecalculator/analysis/vleanalysis.py b/phasecalculator/analysis/vleanalysis.py
index ad90fa4..3888eee 100755
--- a/phasecalculator/analysis/vleanalysis.py
+++ b/phasecalculator/analysis/vleanalysis.py
@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 #    phasecalculator calculates FGIPs, solvent similarity and VLE with SSIMPLE.
 #    Copyright (C) 2019  Mark D. Driver
 #
@@ -14,6 +13,7 @@
 #
 #    You should have received a copy of the GNU Affero General Public License
 #    along with this program.  If not, see <https://www.gnu.org/licenses/>.
+# -*- coding: utf-8 -*-
 """
 Script for VLE analysis.
 
@@ -21,7 +21,112 @@ Script for VLE analysis.
 """
 
 import logging
+import csv
+import phasexmlparser.parsers.mixturevaluesparser as mixparser
 
 logging.basicConfig()
 LOGGER = logging.getLogger(__name__)
 LOGGER.setLevel(logging.WARN)
+
+def process_vle_data(phase_filename, csv_filename):
+    """Process phase XML and write to csv file.
+
+    Parameters
+    ----------
+    phase_filename : str
+        Phase XML filename.
+    csv_filename : str
+        CSV filename for output information.
+
+    Returns
+    -------
+    None.
+
+    """
+    mixture_dict = read_data_from_mixtures(phase_filename)
+    mixture_info_list = convert_mixture_container_dict_to_list(mixture_dict)
+    write_data_to_csv(mixture_info_list,csv_filename)
+
+def write_data_to_csv(mixture_info_list, csv_filename):
+    """Write data to csv file.
+
+    Parameters
+    ----------
+    mixture_info_list : list
+        List of phase summary information.
+    csv_filename : str
+        Filename for output csv file.
+
+    Returns
+    -------
+    None.
+
+    """
+    with open(csv_filename, "w") as outfile:
+        csvwriter = csv.writer(outfile, delimiter="\t")
+        header_row = ['solvent_id', 'temperature', "phase type",'concentrations[name, value]']
+        csvwriter.writerow(header_row)
+        csvwriter.writerows(mixture_info_list)
+
+def convert_mixture_container_dict_to_list(mixture_container_dict):
+    """Convert mixture dictionary to list of lists
+
+    Parameters
+    ----------
+    mixture_container_dict : dict
+        Dictionary of mixture information.
+
+    Returns
+    -------
+    phase_list_container : list
+        List of phase entries for output to file.
+
+    """
+    phase_list_container = []
+    for mix_id, mixture in mixture_container_dict.items():
+        for phase_id, phase_dict in mixture.items():
+            phase_list_container.append(convert_phase_dict_to_list(phase_dict))
+    return phase_list_container
+    
+    
+def convert_phase_dict_to_list(phase_dict):
+    """Convert phase dictionary to list for output.
+
+    Parameters
+    ----------
+    phase_dict : dict
+        Dictionary conatining information about a phase.
+
+    Returns
+    -------
+    phase_list : list
+        List of information for output to file.
+
+    """
+    phase_list =  [
+        phase_dict["solvent_id"],
+        phase_dict["temperature_value"],
+        phase_dict["phase_type"],
+        ]
+    
+    for inchikey, mol_dict in phase_dict['concentrations'].items():
+        phase_list += [inchikey, "{:.10f}".format(mol_dict["concentration_value"]) ]
+    
+    return phase_list
+    
+    
+def read_data_from_mixtures(vle_filename):
+    """Read Mixture XML.
+
+    Parameters
+    ----------
+    vle_filename : str
+        Filename for phase XML file.
+
+    Returns
+    -------
+    dict
+        Summary of phase concentration information.
+
+    """
+    return mixparser.parse_mixture_file(vle_filename)
\ No newline at end of file
diff --git a/phasecalculator/test/analysistest/vleanalysistest.py b/phasecalculator/test/analysistest/vleanalysistest.py
new file mode 100755
index 0000000..d58e269
--- /dev/null
+++ b/phasecalculator/test/analysistest/vleanalysistest.py
@@ -0,0 +1,147 @@
+#    phasecalculator calculates FGIPs, solvent similarity and VLE with SSIMPLE.
+#    Copyright (C) 2019  Mark D. Driver
+#
+#    phasecalculator is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU Affero General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU Affero General Public License for more details.
+#
+#    You should have received a copy of the GNU Affero General Public License
+#    along with this program.  If not, see <https://www.gnu.org/licenses/>.
+# -*- coding: utf-8 -*-
+"""
+Script for VLE analysis tests.
+
+@author: Mark
+"""
+
+import logging
+import unittest
+import pathlib
+import os
+import phasecalculator.analysis.vleanalysis as vleanalysis
+
+logging.basicConfig()
+LOGGER = logging.getLogger(__name__)
+LOGGER.setLevel(logging.WARN)
+
+
+class VLEAnalysisTestCase(unittest.TestCase):
+    """Test case for VLE analysis methods."""
+    def setUp(self):
+        """Set up environment for tests.
+
+        Returns
+        -------
+        None.
+
+        """
+        self.maxDiff=None
+        parent_directory = pathlib.Path(__file__).parents[1]
+        self.calculated_phase_file = (
+            (parent_directory / "resources" / "expected_phasecalculated.xml")
+            .absolute()
+            .as_posix()
+        )
+        self.expected_phas_csv = (
+            (parent_directory / "resources" / "expected_phasesummary.csv")
+            .absolute()
+            .as_posix()
+        )
+        self.mixture_info_dict = vleanalysis.read_data_from_mixtures(self.calculated_phase_file)
+        self.processed_list = vleanalysis.convert_mixture_container_dict_to_list(self.mixture_info_dict)
+        self.output_file = "phase_summary.csv"
+    def tearDown(self):
+        """Clean up after tests.
+
+        Returns
+        -------
+        None.
+
+        """
+        if os.path.isfile(self.output_file):
+            os.remove(self.output_file)
+    def test_process_vle_data(self):
+        """Test expected file is produced.
+
+        Returns
+        -------
+        None.
+
+        """
+        vleanalysis.process_vle_data(self.calculated_phase_file, self.output_file)
+        with open(self.output_file, "r") as act_file:
+            actual_contents = act_file.read()
+            with open(self.expected_phas_csv, "r") as exp_file:
+                expected_contents = exp_file.read()
+                self.assertMultiLineEqual(expected_contents, actual_contents)
+    def test_write_data_to_csv(self):
+        """Test Expected file is produced.
+
+        Returns
+        -------
+        None.
+
+        """
+        vleanalysis.write_data_to_csv(self.processed_list, self.output_file)
+        with open(self.output_file, "r") as act_file:
+            actual_contents = act_file.read()
+            with open(self.expected_phas_csv, "r") as exp_file:
+                expected_contents = exp_file.read()
+                self.assertMultiLineEqual(expected_contents, actual_contents)
+    def test_convert_mixture_container_dict_to_list(self):
+        """Test expected list created.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_list = [['1-butanol0.165water0.835298.000KELVIN',
+                         298.0, 'GAS',
+                         'LRHPLDYGYMQRHN-UHFFFAOYSA-N',
+                         '0.0000021914',
+                         'XLYOFNOQVPJJNP-UHFFFAOYSA-N',
+                         '0.0008190888'],
+                         ['1-butanol0.165water0.835298.000KELVIN',
+                          298.0,'CONDENSED',
+                          'LRHPLDYGYMQRHN-UHFFFAOYSA-N',
+                          '4.4440094829',
+                          'XLYOFNOQVPJJNP-UHFFFAOYSA-N',
+                          '30.7036536932']]
+        actual_list = self.processed_list
+        self.assertListEqual(expected_list, actual_list)
+    def test_convert_phase_dict_to_list(self):
+        """Test conversion of phase information.
+ 
+        Returns
+        -------
+        None.
+
+        """
+        expected_list = ['1-butanol0.165water0.835298.000KELVIN',
+                         298.0, 'GAS',
+                         'LRHPLDYGYMQRHN-UHFFFAOYSA-N',
+                         '0.0000021914',
+                         'XLYOFNOQVPJJNP-UHFFFAOYSA-N',
+                         '0.0008190888']
+        actual_list = vleanalysis.convert_phase_dict_to_list(self.mixture_info_dict['1-butanol0.165water0.835298.000KELVIN']['1-butanol0.165water0.835298.000KELVINGAS'])
+        self.assertEqual(expected_list, actual_list)
+    def test_read_data_from_mixtures(self):
+        """Test data is read in as expected.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_dict = {'1-butanol0.165water0.835298.000KELVIN':{'1-butanol0.165water0.835298.000KELVINGAS': {'phase_type': 'GAS', 'temperature_value': 298.0, 'temperature_unit': 'KELVIN', 'solvent_id': '1-butanol0.165water0.835298.000KELVIN', 'concentrations': {'LRHPLDYGYMQRHN-UHFFFAOYSA-N': {'concentration_value': 2.1914464984900333e-06, 'concentration_unit': 'MOLAR'}, 'XLYOFNOQVPJJNP-UHFFFAOYSA-N': {'concentration_value': 0.0008190888071552708, 'concentration_unit': 'MOLAR'}}},
+                                                                  '1-butanol0.165water0.835298.000KELVINCONDENSED': {'phase_type': 'CONDENSED', 'temperature_value': 298.0, 'temperature_unit': 'KELVIN', 'solvent_id': '1-butanol0.165water0.835298.000KELVIN', 'concentrations': {'LRHPLDYGYMQRHN-UHFFFAOYSA-N': {'concentration_value': 4.444009482942443, 'concentration_unit': 'MOLAR'}, 'XLYOFNOQVPJJNP-UHFFFAOYSA-N': {'concentration_value': 30.70365369323062, 'concentration_unit': 'MOLAR'}}}}}
+        actual_dict = self.mixture_info_dict
+        LOGGER.debug(actual_dict)
+        self.assertDictEqual(expected_dict, actual_dict)
\ No newline at end of file
diff --git a/phasecalculator/test/resources/expected_phasecalculated.xml b/phasecalculator/test/resources/expected_phasecalculated.xml
new file mode 100644
index 0000000..4175641
--- /dev/null
+++ b/phasecalculator/test/resources/expected_phasecalculated.xml
@@ -0,0 +1,932 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<?xml-stylesheet type="text/xsl" href="http://www-hunter.ch.cam.ac.uk/xlst/phase.xsl"?>
+<phase:MixtureCollection xmlns:cml="http://www.xml-cml.org/schema" xmlns:ssip="http://www-hunter.ch.cam.ac.uk/SSIP" 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:Mixtures>
+        <phase:Mixture phase:mixtureID="1-butanol0.165water0.835298.000KELVIN">
+            <phase:Phases>
+                <phase:Phase phase:units="MOLAR" phase:solventID="1-butanol0.165water0.835298.000KELVIN" phase:phaseType="GAS">
+                    <phase:Molecules>
+                        <phase:Molecule ssip:ssipSoftwareVersion="6.0.1-SNAPSHOT" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:moleFraction="0.1645">
+                            <cml:molecule ssip:stdInChIKey="LRHPLDYGYMQRHN-UHFFFAOYSA-N" cml:id="LRHPLDYGYMQRHN-UHFFFAOYSA-N">
+<cml:atomArray>
+    <cml:atom cml:elementType="C" cml:id="a1" cml:formalCharge="0" cml:x3="0.453161473082" cml:y3="-1.03446801266" cml:z3="-0.0905306598548"/>
+    <cml:atom cml:elementType="H" cml:id="a10" cml:formalCharge="0" cml:x3="-0.711314642651" cml:y3="-1.77936986861" cml:z3="1.57182493824"/>
+    <cml:atom cml:elementType="H" cml:id="a11" cml:formalCharge="0" cml:x3="-2.35918900768" cml:y3="-0.976902587046" cml:z3="-0.14772459368"/>
+    <cml:atom cml:elementType="H" cml:id="a12" cml:formalCharge="0" cml:x3="-1.77474726333" cml:y3="-2.19616982792" cml:z3="-1.27745306344"/>
+    <cml:atom cml:elementType="H" cml:id="a13" cml:formalCharge="0" cml:x3="-2.519145554" cml:y3="-4.00559237167" cml:z3="0.302707946329"/>
+    <cml:atom cml:elementType="H" cml:id="a14" cml:formalCharge="0" cml:x3="-3.10209800172" cml:y3="-2.77368664521" cml:z3="1.42866821719"/>
+    <cml:atom cml:elementType="H" cml:id="a15" cml:formalCharge="0" cml:x3="-4.0901443513" cml:y3="-3.10664597908" cml:z3="-1.18904146578"/>
+    <cml:atom cml:elementType="C" cml:id="a2" cml:formalCharge="0" cml:x3="-0.564202390594" cml:y3="-2.0116665412" cml:z3="0.507612692817"/>
+    <cml:atom cml:elementType="C" cml:id="a3" cml:formalCharge="0" cml:x3="-1.92163762747" cml:y3="-1.98241261328" cml:z3="-0.206572876019"/>
+    <cml:atom cml:elementType="C" cml:id="a4" cml:formalCharge="0" cml:x3="-2.92693672032" cml:y3="-2.98225012861" cml:z3="0.367318952425"/>
+    <cml:atom cml:elementType="O" cml:id="a5" cml:formalCharge="0" cml:x3="-4.208010389" cml:y3="-2.9017666367" cml:z3="-0.248445606999"/>
+    <cml:atom cml:elementType="H" cml:id="a6" cml:formalCharge="0" cml:x3="0.655827908609" cml:y3="-1.26752859656" cml:z3="-1.14312376632"/>
+    <cml:atom cml:elementType="H" cml:id="a7" cml:formalCharge="0" cml:x3="0.0848553777946" cml:y3="-0.00239243828223" cml:z3="-0.0456709489122"/>
+    <cml:atom cml:elementType="H" cml:id="a8" cml:formalCharge="0" cml:x3="1.40666917559" cml:y3="-1.07214682201" cml:z3="0.448356319391"/>
+    <cml:atom cml:elementType="H" cml:id="a9" cml:formalCharge="0" cml:x3="-0.154987987004" cml:y3="-3.03150093117" cml:z3="0.472873914607"/>
+</cml:atomArray>
+<cml:bondArray>
+    <cml:bond cml:atomRefs2="a1 a2" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a1 a6" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a1 a7" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a1 a8" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a2 a10" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a2 a3" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a2 a9" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a3 a11" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a3 a12" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a3 a4" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a4 a13" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a4 a14" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a4 a5" cml:order="1"/>
+    <cml:bond cml:atomRefs2="a5 a15" cml:order="1"/>
+</cml:bondArray>
+                            </cml:molecule>
+                            <ssip:SurfaceInformation>
+<ssip:Surfaces>
+    <ssip:Surface>
+        <ssip:TotalSurfaceArea ssip:unit="Ã…^2">122.2095781704891</ssip:TotalSurfaceArea>
+        <ssip:NegativeSurfaceArea ssip:unit="Ã…^2">20.900319182402814</ssip:NegativeSurfaceArea>
+        <ssip:PositiveSurfaceArea ssip:unit="Ã…^2">101.30925898808572</ssip:PositiveSurfaceArea>
+        <ssip:ElectronDensityIsosurface ssip:unit="e bohr^-3">0.002</ssip:ElectronDensityIsosurface>
+        <ssip:NumberOFMEPSPoints>9580</ssip:NumberOFMEPSPoints>
+        <ssip:VdWVolume ssip:unit="Ã…^3">99.3920085615431</ssip:VdWVolume>
+        <ssip:ElectrostaticPotentialMax ssip:unit="kJ mol^-1">213.86532254634</ssip:ElectrostaticPotentialMax>
+        <ssip:ElectrostaticPotentialMin ssip:unit="kJ mol^-1">-172.51370353134</ssip:ElectrostaticPotentialMin>
+    </ssip:Surface>
+</ssip:Surfaces>
+                            </ssip:SurfaceInformation>
+                            <phase:SSIPs phase:units="MOLAR">
+<phase:SSIP phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR" ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994">
+    <phase:TotalConcentration phase:units="MOLAR">2.1914464984900333E-6</phase:TotalConcentration>
+    <phase:FreeConcentration phase:units="MOLAR">2.125468444657019E-6</phase:FreeConcentration>
+    <phase:BoundConcentrationSum phase:units="MOLAR">6.621880071137641E-8</phase:BoundConcentrationSum>
+    <phase:BoundConcentration phase:ssipID="1" phase:units="MOLAR">1.4433105500647413E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="2" phase:units="MOLAR">1.487720364435932E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="3" phase:units="MOLAR">1.487841283611116E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="4" phase:units="MOLAR">1.4878511596606448E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="5" phase:units="MOLAR">1.4878559812442456E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="6" phase:units="MOLAR">1.4878586107055544E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="7" phase:units="MOLAR">1.4878649564669716E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="8" phase:units="MOLAR">1.4878653565951835E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="9" phase:units="MOLAR">1.4878935837358897E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="10" phase:units="MOLAR">1.4879580954888868E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="11" phase:units="MOLAR">1.4879580954888868E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="12" phase:units="MOLAR">2.7443421023442173E-10</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="13" phase:units="MOLAR">2.2579826743867938E-9</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="14" phase:units="MOLAR">5.5146958589794285E-11</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="15" phase:units="MOLAR">5.5146958589794285E-11</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="16" phase:units="MOLAR">3.178722885588592E-8</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="17" phase:units="MOLAR">3.178722885588592E-8</phase:BoundConcentration>
+</phase:SSIP>
+<phase:SSIP phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR" ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697">
+    <phase:TotalConcentration phase:units="MOLAR">2.1914464984900333E-6</phase:TotalConcentration>
+    <phase:FreeConcentration phase:units="MOLAR">2.190867855112937E-6</phase:FreeConcentration>
+    <phase:BoundConcentrationSum phase:units="MOLAR">5.807774085299719E-10</phase:BoundConcentrationSum>
+    <phase:BoundConcentration phase:ssipID="1" phase:units="MOLAR">1.487720364435932E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="2" phase:units="MOLAR">1.5334966426027306E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="3" phase:units="MOLAR">1.533621282389618E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="4" phase:units="MOLAR">1.533631462319366E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="5" phase:units="MOLAR">1.5336364322602503E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="6" phase:units="MOLAR">1.533639142628533E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="7" phase:units="MOLAR">1.533645683645286E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="8" phase:units="MOLAR">1.5336460960852073E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="9" phase:units="MOLAR">1.5336751917583846E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="10" phase:units="MOLAR">1.5337416884999734E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="11" phase:units="MOLAR">1.5337416884999734E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="12" phase:units="MOLAR">7.950516650630055E-13</phase:BoundConcentration>
+    <phase:BoundConcentration phase:ssipID="13" phase:units="MOLAR">1.1736059583291758E-12</phase:BoundConcentration>
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-- 
GitLab