Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_0.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
index 42abacb06fe6e59f23f1220c30236fc958cd73ae..72561e949d60dedd53872bcd7bfcbca635722660 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_0.xml
@@ -4,100 +4,106 @@
   <FunctionType Name="PDIHS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">9.5569958251443534</Real>
-        <Real Name="dVdlambda ">6.0697642591084113</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">2.8421709430404007e-14</Real>
-          <Real Name="Y">6.0396132539608516e-14</Real>
-          <Real Name="Z">-1.7763568394002505e-15</Real>
-        </Vector>
+        <Real Name="Epot ">7.8512292618807313</Real>
+        <Real Name="dVdlambda ">11.260349831770165</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">2000.532495805186</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-92.187940109219753</Real>
+            <Real Name="Y">-50.370535941147928</Real>
+            <Real Name="Z">-87.861135563221524</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-196.09274648169344</Real>
-            <Real Name="Y">1968.9845755086321</Real>
-            <Real Name="Z">-9.8046373240846716</Real>
+            <Real Name="X">93.032592108263685</Real>
+            <Real Name="Y">50.156814901108795</Real>
+            <Real Name="Z">87.285449675537265</Real>
           </Vector>
           <Vector>
-            <Real Name="X">393.26724833515152</Real>
-            <Real Name="Y">-3947.8278761099377</Real>
-            <Real Name="Z">19.663362416757572</Real>
+            <Real Name="X">89.207571492139976</Real>
+            <Real Name="Y">51.290834761623593</Real>
+            <Real Name="Z">90.232254864610269</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-197.17450185345805</Real>
-            <Real Name="Y">-21.689195203880384</Real>
-            <Real Name="Z">-9.858725092672902</Real>
+            <Real Name="X">-90.052223491183909</Real>
+            <Real Name="Y">-51.07711372158446</Real>
+            <Real Name="Z">-89.65656897692601</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 ">11.74342359048627</Real>
-        <Real Name="dVdlambda ">2.7178488498712401</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">-5.6843418860808015e-14</Real>
-          <Real Name="Y">3.1619151741324458e-13</Real>
-          <Real Name="Z">1.7763568394002505e-15</Real>
-        </Vector>
+        <Real Name="Epot ">14.369690091814586</Real>
+        <Real Name="dVdlambda ">14.81115642230229</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">2932.1029781658162</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-141.46421976160718</Real>
+            <Real Name="Y">-77.294584925602948</Real>
+            <Real Name="Z">-134.82465249895395</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-287.40554185513128</Real>
-            <Real Name="Y">2885.86441355843</Real>
-            <Real Name="Z">-14.370277092756563</Real>
+            <Real Name="X">142.76035498139044</Real>
+            <Real Name="Y">76.966625757191593</Real>
+            <Real Name="Z">133.94125110358124</Real>
           </Vector>
           <Vector>
-            <Real Name="X">576.39657065128881</Real>
-            <Real Name="Y">-5786.1783785566686</Real>
-            <Real Name="Z">28.819828532564443</Real>
+            <Real Name="X">136.89078509631739</Real>
+            <Real Name="Y">78.706801690961584</Real>
+            <Real Name="Z">138.46318202391402</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-288.99102879615759</Real>
-            <Real Name="Y">-31.789013167577334</Real>
-            <Real Name="Z">-14.449551439807879</Real>
+            <Real Name="X">-138.18692031610064</Real>
+            <Real Name="Y">-78.378842522550229</Real>
+            <Real Name="Z">-137.5797806285413</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 ">12.33373715940254</Real>
-        <Real Name="dVdlambda ">-0.28120459136386611</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">5.6843418860808015e-14</Real>
-          <Real Name="Y">-4.0500935938325711e-13</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">22.642250584554784</Real>
+        <Real Name="dVdlambda ">18.241249135321752</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">3699.0889964639778</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-187.13094750170342</Real>
+            <Real Name="Y">-102.24641211928903</Real>
+            <Real Name="Z">-178.3480304152813</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-362.58572271023456</Real>
-            <Real Name="Y">3640.7552452877276</Real>
-            <Real Name="Z">-18.129286135511727</Real>
+            <Real Name="X">188.84549420600155</Real>
+            <Real Name="Y">101.8125829147728</Real>
+            <Real Name="Z">177.17945407549018</Real>
           </Vector>
           <Vector>
-            <Real Name="X">727.1716675617995</Real>
-            <Real Name="Y">-7299.7397878180336</Real>
-            <Real Name="Z">36.358583378089968</Real>
+            <Real Name="X">181.08114095913697</Real>
+            <Real Name="Y">104.11451319689503</Real>
+            <Real Name="Z">183.16113070782245</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-364.58594485156488</Real>
-            <Real Name="Y">-40.104453933672126</Real>
-            <Real Name="Z">-18.229297242578241</Real>
+            <Real Name="X">-182.79568766343513</Real>
+            <Real Name="Y">-103.6806839923788</Real>
+            <Real Name="Z">-181.99255436803134</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-2.8421709430404007e-14</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>