From 503fa8e53c8aa49546fd1de5a52c33577215a6a5 Mon Sep 17 00:00:00 2001 From: Mark Driver <mdd31@cam.ac.uk> Date: Tue, 18 Jul 2017 14:12:37 +0100 Subject: [PATCH] added example solvent file. --- .../test/resources/watersolvent.xml | 20 +++++++++++++++++++ 1 file changed, 20 insertions(+) create mode 100644 solventmapcreator/test/resources/watersolvent.xml diff --git a/solventmapcreator/test/resources/watersolvent.xml b/solventmapcreator/test/resources/watersolvent.xml new file mode 100644 index 0000000..4fb26bd --- /dev/null +++ b/solventmapcreator/test/resources/watersolvent.xml @@ -0,0 +1,20 @@ +<?xml version='1.0' encoding='UTF-8'?> +<phase:SolventList xmlns:cml="http://www.xml-cml.org/schema" xmlns:phase="http://www-hunter.ch.cam.ac.uk/PhaseSchema" xmlns:ssip="http://www-hunter.ch.cam.ac.uk/SSIP"> + <phase:Solvent phase:solventID="water" phase:solventName="water" phase:numberOfMolecules="1"> + <phase:Molecule phase:stdInChIKey="XLYOFNOQVPJJNP-UHFFFAOYSA-N"> + <ssip:SSIPList> + <ssip:SurfaceInformation numberOfPoints="1000"> + <ssip:IsosurfaceDensity>0.002</ssip:IsosurfaceDensity> + <ssip:TotalSurfaceArea>10.0</ssip:TotalSurfaceArea> + <ssip:NegativeSurfaceArea>5.0</ssip:NegativeSurfaceArea> + <ssip:PositiveSurfaceArea>5.0</ssip:PositiveSurfaceArea> + </ssip:SurfaceInformation> + <ssip:SSIP x3="1.0" y3="0.0" z3="0.0" nearestAtomID="a1">2.8</ssip:SSIP> + <ssip:SSIP x3="1.0" y3="1.0" z3="1.0" nearestAtomID="a1">2.8</ssip:SSIP> + <ssip:SSIP x3="0.0" y3="1.0" z3="1.0" nearestAtomID="a1">-4.5</ssip:SSIP> + <ssip:SSIP x3="0.0" y3="1.0" z3="0.0" nearestAtomID="a1">-4.5</ssip:SSIP> + </ssip:SSIPList> + <phase:Concentration phase:units="MOLAR">55.350000</phase:Concentration> + </phase:Molecule> + </phase:Solvent> +</phase:SolventList> -- GitLab