diff --git a/solventmapcreator/test/resources/energyvaluestest.xml b/solventmapcreator/test/resources/energyvaluestest.xml index 7bb33f0fc9f4c697acceac6942bd1f3294d31dc9..af814c61ad3c0454631b00b030c56558b54a1aa9 100644 --- a/solventmapcreator/test/resources/energyvaluestest.xml +++ b/solventmapcreator/test/resources/energyvaluestest.xml @@ -1,8 +1,8 @@ <?xml version='1.0' encoding='UTF-8'?> <phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema"> - <phase:FreeEnergyCollection><phase:FreeEnergy phase:stdInChIKey="-14.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + <phase:BindingEnergyCollection><phase:BindingEnergy phase:stdInChIKey="-14.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-34.8195308084233</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-34.8195308084233</phase:EnergyContribution> - </phase:FreeEnergy> - </phase:FreeEnergyCollection> + </phase:BindingEnergy> + </phase:BindingEnergyCollection> </phase:EnergyValues> diff --git a/solventmapcreator/test/resources/water.xml b/solventmapcreator/test/resources/water.xml index 1bd2da9db6b3cc2e9b80bdc4ba524f5be3c6e06b..249e0296c162ca8a861169b731342e043822915b 100644 --- a/solventmapcreator/test/resources/water.xml +++ b/solventmapcreator/test/resources/water.xml @@ -1,48 +1,48 @@ <?xml version='1.0' encoding='UTF-8'?> <phase:EnergyValues xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema"> - <phase:FreeEnergyCollection><phase:FreeEnergy phase:stdInChIKey="-14.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + <phase:BindingEnergyCollection><phase:BindingEnergy phase:stdInChIKey="-14.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-34.8195308084233</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-34.8195308084233</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-5.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-5.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-9.315464914185585</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-9.315464914185585</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-4.300solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-4.300solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-6.170784422419204</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-6.170784422419204</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="7.200solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="7.200solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-25.844114335864262</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-25.844114335864262</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="0.500solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="0.500solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>0.6588682955012527</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">0.6588682955012527</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-0.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-0.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>0.9185830776018105</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">0.9185830776018105</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-2.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-2.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-1.4082598726557432</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-1.4082598726557432</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="1.200solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="1.200solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-0.4429837300591526</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-0.4429837300591526</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-9.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-9.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-20.143787975013183</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-20.143787975013183</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-11.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-11.100solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-26.013780093398356</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-26.013780093398356</phase:EnergyContribution> - </phase:FreeEnergy> - <phase:FreeEnergy phase:stdInChIKey="-15.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> + </phase:BindingEnergy> + <phase:BindingEnergy phase:stdInChIKey="-15.400solute" phase:fromSolventID="" phase:toSolventID="water" phase:valueType="MOLEFRACTION"> <phase:TotalEnergy>-38.635444108544405</phase:TotalEnergy> <phase:EnergyContribution phase:ssipID1="1">-38.635444108544405</phase:EnergyContribution> - </phase:FreeEnergy> - </phase:FreeEnergyCollection> + </phase:BindingEnergy> + </phase:BindingEnergyCollection> </phase:EnergyValues>