Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_2.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
index cb6b265d8f24fe62552b26789f8de3556881e120..19c8b322fcda190a2f98f27d772aba10835dffac 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_2.xml
@@ -3,36 +3,38 @@
 <ReferenceData>
   <FunctionType Name="BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.2647374845299071</Real>
+      <Real Name="Epot ">0.006378093805285345</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">25.000000000000007</Real>
+          <Real Name="X">-0.97326747891234378</Real>
+          <Real Name="Y">-0.13490836341359236</Real>
+          <Real Name="Z">1.0985395306535377</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.2453212707919168</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">-0.093574584161668639</Real>
+          <Real Name="X">1.0776521097102301</Real>
+          <Real Name="Y">-1.1651547656146142</Real>
+          <Real Name="Z">-0.46274223397551018</Real>
         </Vector>
         <Vector>
-          <Real Name="X">1.4244418639838603</Real>
-          <Real Name="Y">-2.9853432198657242</Real>
-          <Real Name="Z">-21.921082195972616</Real>
+          <Real Name="X">-1.0807238088737079</Real>
+          <Real Name="Y">1.1578778118326993</Real>
+          <Real Name="Z">0.42585307171509801</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-0.17912059319194346</Real>
-          <Real Name="Y">2.9853432198657242</Real>
-          <Real Name="Z">-2.9853432198657242</Real>
+          <Real Name="X">0.9763391780758216</Real>
+          <Real Name="Y">0.14218531719550712</Real>
+          <Real Name="Z">-1.0616503683931255</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>