diff --git a/solventmapcreator/test/resources/energyvaluestest.xml b/solventmapcreator/test/resources/energyvaluestest.xml new file mode 100644 index 0000000000000000000000000000000000000000..7bb33f0fc9f4c697acceac6942bd1f3294d31dc9 --- /dev/null +++ b/solventmapcreator/test/resources/energyvaluestest.xml @@ -0,0 +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:TotalEnergy>-34.8195308084233</phase:TotalEnergy> + <phase:EnergyContribution phase:ssipID1="1">-34.8195308084233</phase:EnergyContribution> + </phase:FreeEnergy> + </phase:FreeEnergyCollection> +</phase:EnergyValues>