Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_15.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
index ecb8469cd145b38b566f83fb17163277d73040e5..4e1eb03ac1c4b1a3fe7a67ae86560b0265308abf 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_15.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="PDIHS">
+  <FunctionType Name="RBDIHS">
     <FEP Name="No">
-      <Real Name="Epot ">11.117714323462197</Real>
+      <Real Name="Epot ">11.639514545574741</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">253.81712522292264</Real>
+          <Real Name="X">-4.7072544576011417</Real>
+          <Real Name="Y">-2.5719950956688526</Real>
+          <Real Name="Z">-4.4863213294480584</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-884.99823613097033</Real>
+          <Real Name="X">4.7503836552262388</Real>
+          <Real Name="Y">2.5610821788901994</Real>
+          <Real Name="Z">4.4569259447831095</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">299.4154280846883</Real>
+          <Real Name="X">4.5550723669565087</Real>
+          <Real Name="Y">2.6189869334285065</Real>
+          <Real Name="Z">4.6073942364654261</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">331.76568282335938</Real>
+          <Real Name="X">-4.5982015645816068</Real>
+          <Real Name="Y">-2.6080740166498537</Real>
+          <Real Name="Z">-4.5779988518004773</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">-8.8817841970012523e-16</Real>
+          <Real Name="Y">-4.4408920985006262e-16</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>