Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_22.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
index 49d9db7716ccfe5eb4e7f5ff492c040005393b48..c13a11b4b5e3c67168c583c5bab4ac78159bdc11 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_22.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="CROSS_BOND_ANGLE">
     <FEP Name="No">
-      <Real Name="Epot ">507096.06781186559</Real>
+      <Real Name="Epot ">5.1308089417545393</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">-4.4722939476743021e-12</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">23736.892706218256</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">20.584931942381417</Real>
+          <Real Name="Y">32.355853840934138</Real>
+          <Real Name="Z">-40.148174152833434</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-23736.892706218263</Real>
-          <Real Name="Z">-7.2759576141834259e-12</Real>
+          <Real Name="X">17.87663205823797</Real>
+          <Real Name="Y">36.040483488546009</Real>
+          <Real Name="Z">-38.423453140139706</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">7.2759576141834259e-12</Real>
-          <Real Name="Z">32368.490053933994</Real>
+          <Real Name="X">-17.410004405747234</Real>
+          <Real Name="Y">-35.798131680050822</Real>
+          <Real Name="Z">38.856054332922668</Real>
         </Vector>
         <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-4.4722939476743021e-12</Real>
-          <Real Name="Z">-32368.490053933987</Real>
+          <Real Name="X">-21.051559594872153</Real>
+          <Real Name="Y">-32.598205649429325</Real>
+          <Real Name="Z">39.715572960050473</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>