Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_6.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
index 8db953e3ca3cb67768d2c33d5e4dcf967df7b722..9703beefb1ba8e97da9496b1ab6ebdf6bc6773fa 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_6.xml
@@ -1,38 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="No">
-      <Real Name="Epot ">1.1669629125344443</Real>
+      <Real Name="Epot ">0.60119176217500003</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">-6.4092274795074147</Real>
-          <Real Name="Y">-4.0148791560168933</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">0.63936534999999972</Real>
+          <Real Name="Y">0.088624900000000062</Real>
+          <Real Name="Z">-0.72165990000000046</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-1.8836841799828097</Real>
-          <Real Name="Y">8.0178711131716689</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">-0.70900690000000044</Real>
+          <Real Name="Y">0.77872894999999986</Real>
+          <Real Name="Z">0.29747955000000081</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-12.349444340306059</Real>
-          <Real Name="Y">20.468670662893572</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">0.72174485000000077</Real>
+          <Real Name="Y">-0.77238735000000058</Real>
+          <Real Name="Z">-0.28490284999999982</Real>
         </Vector>
         <Vector>
-          <Real Name="X">20.642355999796283</Real>
-          <Real Name="Y">-24.471662620048349</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">-0.65210330000000005</Real>
+          <Real Name="Y">-0.094966499999999412</Real>
+          <Real Name="Z">0.70908319999999947</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>