Add a fourth coordinate to virial tests

[alexxy/gromacs.git] / src / gromacs / mdlib / tests / refdata / CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
index e7b0dc78d78e3f344fd9b09153f2358021aa06e9..9edd969666dbc482eb42d285c94a8d5617774797 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-5</Real>
-    <Real Name="Y">-8.4499999999999993</Real>
-    <Real Name="Z">-3.6499999999999999</Real>
+    <Real Name="X">-9.9500000000000011</Real>
+    <Real Name="Y">-12.299999999999999</Real>
+    <Real Name="Z">-6.9499999999999993</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-4.9000000000000004</Real>
-    <Real Name="Y">-7.5999999999999996</Real>
-    <Real Name="Z">-3.7000000000000002</Real>
+    <Real Name="X">-9.4000000000000004</Real>
+    <Real Name="Y">-11.1</Real>
+    <Real Name="Z">-6.7000000000000002</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-7.2000000000000002</Real>
-    <Real Name="Y">-10.949999999999999</Real>
-    <Real Name="Z">-4.9500000000000002</Real>
+    <Real Name="X">-16.649999999999999</Real>
+    <Real Name="Y">-18.300000000000001</Real>
+    <Real Name="Z">-11.25</Real>
   </Vector>
 </ReferenceData>