Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_20.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
index 754e7bd876a537ceb7d1889b841d19aeac8b59be..6040df7f7f063ffeec10be8f87bde2649bc54e52 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_20.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="No">
-      <Real Name="Epot ">0.60729552401249998</Real>
+      <Real Name="Epot ">0.0055358219840254659</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">-1.0999999999999999</Real>
+          <Real Name="X">-0.84131268781639024</Real>
+          <Real Name="Y">-0.11661760029138095</Real>
+          <Real Name="Z">0.94960045951553052</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.034993749999999997</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">1.7998749999999999</Real>
+          <Real Name="X">0.9315616595764038</Real>
+          <Real Name="Y">-1.007392320719684</Real>
+          <Real Name="Z">-0.39990217697727293</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0.073982949999999992</Real>
-          <Real Name="Y">-0.64982000000000006</Real>
-          <Real Name="Z">-0.050054999999999961</Real>
+          <Real Name="X">-0.93438448008972208</Real>
+          <Real Name="Y">1.0010775654290693</Real>
+          <Real Name="Z">0.36819663914064804</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.038989200000000002</Real>
-          <Real Name="Y">0.64982000000000006</Real>
-          <Real Name="Z">-0.64982000000000006</Real>
+          <Real Name="X">0.84413550832970863</Real>
+          <Real Name="Y">0.12293235558199563</Real>
+          <Real Name="Z">-0.91789492167890563</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>