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Fix bonded tests
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Restraints_ListedForcesTest_Ifunc_1.xml
diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
index eae508c1a592bb4130bd149c1475db0c193376f5..dfafe5bff6854b03a2a042333167e88f2e3c2ba7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_1.xml
@@ -4,100 +4,106 @@
   <FunctionType Name="ANGRES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">13.403311836581157</Real>
-        <Real Name="dVdlambda ">16.685597694433092</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 ">19.255553222592368</Real>
+        <Real Name="dVdlambda ">17.933946647238329</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">5.6317058407766476</Real>
-            <Real Name="Y">-93.861764012944136</Real>
-            <Real Name="Z">1.4210854715202004e-14</Real>
+            <Real Name="X">-33.872433635623793</Real>
+            <Real Name="Y">-16.627117981766133</Real>
+            <Real Name="Z">-32.05171446440977</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-5.6317058407766476</Real>
-            <Real Name="Y">93.861764012944136</Real>
-            <Real Name="Z">-1.4210854715202004e-14</Real>
+            <Real Name="X">33.872433635623793</Real>
+            <Real Name="Y">16.627117981766133</Real>
+            <Real Name="Z">32.05171446440977</Real>
           </Vector>
           <Vector>
-            <Real Name="X">5.6215869842050772</Real>
-            <Real Name="Y">-93.69311640341796</Real>
-            <Real Name="Z">-94.030411622470311</Real>
+            <Real Name="X">33.235321841139466</Real>
+            <Real Name="Y">16.540336629871206</Real>
+            <Real Name="Z">32.779849991833771</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-5.6215869842050772</Real>
-            <Real Name="Y">93.69311640341796</Real>
-            <Real Name="Z">94.030411622470311</Real>
+            <Real Name="X">-33.235321841139466</Real>
+            <Real Name="Y">-16.540336629871206</Real>
+            <Real Name="Z">-32.779849991833771</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 ">14.973048512677172</Real>
-        <Real Name="dVdlambda ">15.218011645914814</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 ">29.988458579460524</Real>
+        <Real Name="dVdlambda ">19.786946565001198</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">8.9838291076063044</Real>
-            <Real Name="Y">-149.73048512677175</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-5.2633018529882065</Real>
+            <Real Name="Y">-2.5836212958506053</Real>
+            <Real Name="Z">-4.9803875902958907</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-8.9838291076063044</Real>
-            <Real Name="Y">149.73048512677175</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">5.2633018529882065</Real>
+            <Real Name="Y">2.5836212958506053</Real>
+            <Real Name="Z">4.9803875902958907</Real>
           </Vector>
           <Vector>
-            <Real Name="X">8.9676872705193684</Real>
-            <Real Name="Y">-149.46145450865615</Real>
-            <Real Name="Z">-149.99951574488736</Real>
+            <Real Name="X">5.1643036019460737</Real>
+            <Real Name="Y">2.5701366890123012</Real>
+            <Real Name="Z">5.0935296547823441</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-8.9676872705193684</Real>
-            <Real Name="Y">149.46145450865615</Real>
-            <Real Name="Z">149.99951574488736</Real>
+            <Real Name="X">-5.1643036019460737</Real>
+            <Real Name="Y">-2.5701366890123012</Real>
+            <Real Name="Z">-5.0935296547823441</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 ">13.125840023487108</Real>
-        <Real Name="dVdlambda ">13.118911268516285</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 ">39.04767735234671</Real>
+        <Real Name="dVdlambda ">21.652453207614126</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">11.248689435298159</Real>
-            <Real Name="Y">-187.47815725496935</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">54.555838171988853</Real>
+            <Real Name="Y">26.78007631922253</Real>
+            <Real Name="Z">51.623339682807455</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-11.248689435298159</Real>
-            <Real Name="Y">187.47815725496935</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-54.555838171988853</Real>
+            <Real Name="Y">-26.78007631922253</Real>
+            <Real Name="Z">-51.623339682807455</Real>
           </Vector>
           <Vector>
-            <Real Name="X">11.228478174583909</Real>
-            <Real Name="Y">-187.14130290973185</Real>
-            <Real Name="Z">-187.81501160020684</Real>
+            <Real Name="X">-53.529689052287722</Real>
+            <Real Name="Y">-26.640303976873156</Real>
+            <Real Name="Z">-52.796094036059458</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-11.228478174583909</Real>
-            <Real Name="Y">187.14130290973185</Real>
-            <Real Name="Z">187.81501160020684</Real>
+            <Real Name="X">53.529689052287722</Real>
+            <Real Name="Y">26.640303976873156</Real>
+            <Real Name="Z">52.796094036059458</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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