Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Polarize_ListedForcesTest_Ifunc_2.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
index 19c9aba631f2b3f46d2e7cdd7e145b46b94262fb..b23085b26d3904f6086f3851a8ade74d35fd283d 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Polarize_ListedForcesTest_Ifunc_2.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="POLARIZATION">
     <FEP Name="No">
-      <Real Name="Epot ">117.28019570397935</Real>
+      <Real Name="Epot ">98.15370381713953</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">926.23638429587993</Real>
+          <Real Name="X">-467.74937406941916</Real>
+          <Real Name="Y">-64.836546900711639</Real>
+          <Real Name="Z">527.95473904865196</Real>
         </Vector>
         <Vector>
-          <Real Name="X">13.025199154160809</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-1186.7403673790961</Real>
+          <Real Name="X">496.40481220857328</Real>
+          <Real Name="Y">-292.05390992329461</Real>
+          <Real Name="Z">-353.41707038289724</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-19.971972036379906</Real>
-          <Real Name="Y">115.77954803698498</Real>
-          <Real Name="Z">144.72443504623124</Real>
+          <Real Name="X">-147.90837261724857</Real>
+          <Real Name="Y">339.52352461845862</Real>
+          <Real Name="Z">-44.864574864331729</Real>
         </Vector>
         <Vector>
-          <Real Name="X">6.9467728822190979</Real>
-          <Real Name="Y">-115.77954803698498</Real>
-          <Real Name="Z">115.77954803698498</Real>
+          <Real Name="X">119.25293447809449</Real>
+          <Real Name="Y">17.366932205547631</Real>
+          <Real Name="Z">-129.67309380142302</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">0</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>