From 37f665763429b57d8ba3e1ccf7eb57dc32f0aae4 Mon Sep 17 00:00:00 2001 From: Mark Driver <mdd31@cam.ac.uk> Date: Mon, 3 Jul 2017 17:20:14 +0100 Subject: [PATCH] added example solvation energy file. --- solventmapcreator/test/resources/energyvaluestest.xml | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 solventmapcreator/test/resources/energyvaluestest.xml diff --git a/solventmapcreator/test/resources/energyvaluestest.xml b/solventmapcreator/test/resources/energyvaluestest.xml new file mode 100644 index 0000000..7bb33f0 --- /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> -- GitLab