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Fix bonded tests
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Restraints_ListedForcesTest_Ifunc_6.xml
diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
index f1096a5e1327cb8eb8f0a6dcefd0f92057f97635..a1c0fe78a853044504a03450392b84fa435d0e99 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_6.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGRES">
+  <FunctionType Name="ANGRESZ">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.9271830717058103</Real>
-        <Real Name="dVdlambda ">3.9872521055800734</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">16.43866791114084</Real>
+        <Real Name="dVdlambda ">7.8389316425712856</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">46.457909236111824</Real>
-            <Real Name="Y">-74.163952872731585</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">93.826658871663739</Real>
+            <Real Name="Y">13.005675487161325</Real>
+            <Real Name="Z">84.72431581454633</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-46.457909236111824</Real>
-            <Real Name="Y">74.163952872731585</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-96.255975037704843</Real>
+            <Real Name="Y">17.250353126259348</Real>
+            <Real Name="Z">-22.458668085216644</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-42.153852703885541</Real>
-            <Real Name="Y">-35.557650813790971</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">93.66096970058274</Real>
+            <Real Name="Y">-16.969865477322458</Real>
+            <Real Name="Z">23.41428763762805</Real>
           </Vector>
           <Vector>
-            <Real Name="X">42.153852703885541</Real>
-            <Real Name="Y">35.557650813790971</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-91.231653534541636</Real>
+            <Real Name="Y">-13.286163136098214</Real>
+            <Real Name="Z">-85.679935366957736</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>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">0.59331878819816219</Real>
-        <Real Name="dVdlambda ">1.8536025845185249</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">38.524007264936628</Real>
+        <Real Name="dVdlambda ">11.132427077883113</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">32.88155198236187</Real>
-            <Real Name="Y">-52.491080888044152</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">143.91646574306122</Real>
+            <Real Name="Y">19.948817033691679</Real>
+            <Real Name="Z">129.95479367123554</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-32.88155198236187</Real>
-            <Real Name="Y">52.491080888044152</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-149.3369948276017</Real>
+            <Real Name="Y">47.561408837402709</Real>
+            <Real Name="Z">8.9784416163747096</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-29.835266410616509</Real>
-            <Real Name="Y">-25.166667265678953</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">147.26415086237225</Real>
+            <Real Name="Y">-46.853387748109313</Real>
+            <Real Name="Z">-5.7212208683115477</Real>
           </Vector>
           <Vector>
-            <Real Name="X">29.835266410616509</Real>
-            <Real Name="Y">25.166667265678953</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-141.84362177783177</Real>
+            <Real Name="Y">-20.656838122985079</Real>
+            <Real Name="Z">-133.2120144192987</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>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">0.044695123934581638</Real>
-        <Real Name="dVdlambda ">-0.44412345019159588</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">70.894817283312449</Real>
+        <Real Name="dVdlambda ">16.186194982923912</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">-10.519680451386996</Real>
-            <Real Name="Y">16.793288765272816</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">172.97932457225278</Real>
+            <Real Name="Y">23.977332118926157</Real>
+            <Real Name="Z">156.19819676721468</Real>
           </Vector>
           <Vector>
-            <Real Name="X">10.519680451386996</Real>
-            <Real Name="Y">-16.793288765272816</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-181.70370872416547</Real>
+            <Real Name="Y">84.680906863985342</Real>
+            <Real Name="Z">67.415937058605124</Real>
           </Vector>
           <Vector>
-            <Real Name="X">9.5450929138029483</Real>
-            <Real Name="Y">8.0514842426944178</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">181.69948958996511</Real>
+            <Real Name="Y">-83.467689647272962</Real>
+            <Real Name="Z">-61.165079360159183</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-9.5450929138029483</Real>
-            <Real Name="Y">-8.0514842426944178</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-172.97510543805242</Real>
+            <Real Name="Y">-25.19054933563854</Real>
+            <Real Name="Z">-162.44905446566062</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>
       </Lambda>
     </FEP>
   </FunctionType>
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