Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_18.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
index 96a9a4d5b8e73244759e07c5819e5cd522d2d101..93f86a533415996217ca69ce14fd50486df2ff94 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_18.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_BOND">
     <FEP Name="No">
-      <Real Name="Epot ">498560.91300335468</Real>
+      <Real Name="Epot ">31.861317828672284</Real>
       <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">4.5474735088646412e-13</Real>
-        <Real Name="Y">-3.637978807091713e-12</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
       <Sequence Name="Forces">
         <Int Name="Length">4</Int>
         <Vector>
-          <Real Name="X">1235.9715956671309</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+          <Real Name="X">16.257587884629597</Real>
+          <Real Name="Y">2.253527033513016</Real>
+          <Real Name="Z">-18.35014870146313</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2668.4910272120733</Real>
-          <Real Name="Y">35527.672013255149</Real>
-          <Real Name="Z">-71.625971577244513</Real>
+          <Real Name="X">-20.123504115697898</Real>
+          <Real Name="Y">45.894702389791647</Real>
+          <Real Name="Z">-5.1967956150435111</Real>
         </Vector>
         <Vector>
-          <Real Name="X">4269.6264000620249</Real>
-          <Real Name="Y">-53206.394810827216</Real>
-          <Real Name="Z">-17777.323244105839</Real>
+          <Real Name="X">23.482174294989729</Real>
+          <Real Name="Y">-45.291492812053988</Real>
+          <Real Name="Z">2.2166442858348159</Real>
         </Vector>
         <Vector>
-          <Real Name="X">-2837.1069685170814</Real>
-          <Real Name="Y">17678.722797572063</Real>
-          <Real Name="Z">17848.949215683086</Real>
+          <Real Name="X">-19.616258063921428</Real>
+          <Real Name="Y">-2.8567366112506756</Real>
+          <Real Name="Z">21.330300030671825</Real>
         </Vector>
       </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">3.5527136788005009e-15</Real>
+          <Real Name="Y">-8.8817841970012523e-16</Real>
+          <Real Name="Z">0</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>