Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_12.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
index eba615b020de1d0e250eb5382e4040e859094320..b02250312c8ce2e1b58f37883cb763ef4dfeb5f8 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_12.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">1.0503787975412509</Real>
-        <Real Name="dVdlambda ">0.69997474683058403</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="CUBICBONDS">
+    <FEP Name="No">
+      <Real Name="Epot ">0.0074206788516493743</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">0.45585011220943999</Real>
+          <Real Name="Y">0.063187144266655115</Real>
+          <Real Name="Z">-0.51452388902847734</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-18.033008588991056</Real>
-            <Real Name="Z">-18.033008588991056</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-1.9669914110089479</Real>
-            <Real Name="Z">18.033008588991056</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">20.000000000000004</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">1.4223636456396012</Real>
-        <Real Name="dVdlambda ">0.77296464556281741</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">-0.50582734363329018</Real>
+          <Real Name="Y">0.55925655619401793</Real>
+          <Real Name="Z">0.2101171158104842</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">0.51816676782287119</Real>
+          <Real Name="Y">-0.55426075826664134</Real>
+          <Real Name="Z">-0.20469252849744657</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-0.46818953639902094</Real>
+          <Real Name="Y">-0.068182942194031745</Real>
+          <Real Name="Z">0.50909930171543971</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-4.5000000000000036</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-19.411688245431421</Real>
-            <Real Name="Z">-14.911688245431417</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-3.0883117545685828</Real>
-            <Real Name="Z">19.411688245431421</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">22.500000000000004</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">1.8083434431040684</Real>
-        <Real Name="dVdlambda ">0.75595454429505116</Real>
-        <Vector Name="Central shift forces">
+      </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>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-8.0000000000000071</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-20.083261120685233</Real>
-            <Real Name="Z">-12.083261120685226</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-3.9167388793147779</Real>
-            <Real Name="Z">20.083261120685233</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">24.000000000000011</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>