Add a fourth coordinate to virial tests

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

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml
index b619e9441e8ba3c86431a1be375fd9a50eba4e3f..26221b2808f984e48d249f978504dc64b88392c8 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.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">-6.3000000000000007</Real>
-    <Real Name="Y">-10.050000000000001</Real>
-    <Real Name="Z">-4.4000000000000004</Real>
+    <Real Name="X">-13.950000000000001</Real>
+    <Real Name="Y">-16</Real>
+    <Real Name="Z">-9.5</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-5.8000000000000007</Real>
-    <Real Name="Y">-8.5</Real>
-    <Real Name="Z">-4.25</Real>
+    <Real Name="X">-12.100000000000001</Real>
+    <Real Name="Y">-13.4</Real>
+    <Real Name="Z">-8.4499999999999993</Real>
   </Vector>
 </ReferenceData>