diff --git a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
index aaa9a1483ff4791b6f26d8926ecf001fe54fb251..59b90869d6d358fe3349678023139c0e0916f4d7 100755
--- a/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
+++ b/phasecalculator/test/iotest/phasetransferxmlcreatortest.py
@@ -129,7 +129,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
         </ssip:Surfaces>
     </ssip:SurfaceInformation>
     <ssip:SSIPs>
-        <ssip:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/>
+        <ssip:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994"/>
         <ssip:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697"/>
         <ssip:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159"/>
         <ssip:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455"/>
@@ -141,7 +141,7 @@ class PhasetransferXMLCreatorTestCase(unittest.TestCase):
         <ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
         <ssip:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337"/>
         <ssip:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593"/>
-        <ssip:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/>
+        <ssip:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799"/>
     </ssip:SSIPs>
 </ssip:SSIPMolecule>"""
         self.mol_info_list = [
diff --git a/phasecalculator/test/resources/expected_phase.xml b/phasecalculator/test/resources/expected_phase.xml
index f28ca30b17d6533e4b85bf094331db9eb5ddaf25..ff05465920d80b3851d6ab35dca9a02e66b187bf 100644
--- a/phasecalculator/test/resources/expected_phase.xml
+++ b/phasecalculator/test/resources/expected_phase.xml
@@ -54,7 +54,7 @@
             </ssip:Surface>
         </ssip:Surfaces>
     </ssip:SurfaceInformation>
-    <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
+    <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="3.5" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-6.9" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
             <phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleculeID="XLYOFNOQVPJJNP-UHFFFAOYSA-N" phase:moleFraction="0.8355"><cml:molecule ssip:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N" cml:id="XLYOFNOQVPJJNP-UHFFFAOYSA-N">
         <cml:atomArray>
             <cml:atom cml:elementType="O" cml:id="a1" cml:formalCharge="0" cml:x3="-0.197781963496" cml:y3="-7.5088692891E-35" cml:z3="0.34665983175"/>
diff --git a/phasecalculator/test/resources/expected_solvent.xml b/phasecalculator/test/resources/expected_solvent.xml
index 3bdad337eb003bd686c5266c9a80c65c10a3376e..f1153964b40ea1f38bb85fbb9fd58d1f50238088 100644
--- a/phasecalculator/test/resources/expected_solvent.xml
+++ b/phasecalculator/test/resources/expected_solvent.xml
@@ -52,7 +52,7 @@
             </ssip:Surface>
         </ssip:Surfaces>
     </ssip:SurfaceInformation>
-    <phase:SSIPs phase:units="MOLAR"><phase:SSIP ssip:value="2.784040024744081" ssip:nearestAtomID="a15" cml:x3="-3.8161781356582187" cml:y3="-3.342557618498982" cml:z3="-2.192649106294994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.773639545237379" ssip:nearestAtomID="a12" cml:x3="-2.239105576984704" cml:y3="-3.099174713898159" cml:z3="-2.0252301249653697" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.5071846345423165" ssip:nearestAtomID="a13" cml:x3="-2.8499750929763277" cml:y3="-4.524230524251444" cml:z3="-0.8462517897648159" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4784372492163057" ssip:nearestAtomID="a6" cml:x3="0.9270005337214728" cml:y3="-1.649107340870889" cml:z3="-2.251805301783455" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.46383776537503163" ssip:nearestAtomID="a9" cml:x3="0.136470579099108" cml:y3="-4.205322913496092" cml:z3="0.352187567944962" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4557099985213939" ssip:nearestAtomID="a8" cml:x3="2.420223369759191" cml:y3="-1.188501408973558" cml:z3="1.0796321860050409" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.4355872186992693" ssip:nearestAtomID="a7" cml:x3="-0.30271267022695597" cml:y3="1.1313523827905538" cml:z3="0.031343697635518995" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.43429343831228867" ssip:nearestAtomID="a14" cml:x3="-2.937811637006091" cml:y3="-2.45801773806002" cml:z3="2.5781764284587028" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.33435822085360595" ssip:nearestAtomID="a11" cml:x3="-2.5158938537831497" cml:y3="0.207568717565752" cml:z3="0.059691722864448994" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="0.0" ssip:nearestAtomID="a3" cml:x3="-1.4487933333328935" cml:y3="-2.074966666667215" cml:z3="0.05005333333293337" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.3386085001748205" ssip:nearestAtomID="a5" cml:x3="-5.4850745889327115" cml:y3="-3.640825199834338" cml:z3="0.48092898414517593" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP><phase:SSIP ssip:value="-5.365217010700665" ssip:nearestAtomID="a5" cml:x3="-5.353424285394745" cml:y3="-1.7849561367024218" cml:z3="0.11271581239149799" phase:moleculeID="LRHPLDYGYMQRHN-UHFFFAOYSA-N" phase:units="MOLAR"><phase:TotalConcentration phase:units="MOLAR">10.870210</phase:TotalConcentration></phase:SSIP></phase:SSIPs></phase:Molecule>
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