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Fix bonded tests
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_27.xml
diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
index a77655b98bba5262c9d093c5338fec7fa0c07219..dc176cfdd01308160a7f0f8140ae7327aab135f7 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_27.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
+  <FunctionType Name="UREY_BRADLEY">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">498560.91300335468</Real>
-        <Real Name="dVdlambda ">-249350.54537582467</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>
+        <Real Name="Epot ">1.7147285974892934</Real>
+        <Real Name="dVdlambda ">3.1458750861016678</Real>
         <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">19.175465666090986</Real>
+            <Real Name="Y">-52.929798754530239</Real>
+            <Real Name="Z">10.224721594730292</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-2668.4910272120733</Real>
-            <Real Name="Y">35527.672013255149</Real>
-            <Real Name="Z">-71.625971577244513</Real>
+            <Real Name="X">-104.08729579530265</Real>
+            <Real Name="Y">81.265027972178103</Real>
+            <Real Name="Z">60.756607017001606</Real>
           </Vector>
           <Vector>
-            <Real Name="X">4269.6264000620249</Real>
-            <Real Name="Y">-53206.394810827216</Real>
-            <Real Name="Z">-17777.323244105839</Real>
+            <Real Name="X">104.28216548018806</Real>
+            <Real Name="Y">-80.92078244590418</Real>
+            <Real Name="Z">-60.479292620714901</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-2837.1069685170814</Real>
-            <Real Name="Y">17678.722797572063</Real>
-            <Real Name="Z">17848.949215683086</Real>
+            <Real Name="X">-19.37033535097639</Real>
+            <Real Name="Y">52.585553228256309</Real>
+            <Real Name="Z">-10.502035991016992</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">-1.4210854715202004e-14</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">379128.25833289057</Real>
-        <Real Name="dVdlambda ">-228505.07330603155</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">4.5474735088646412e-13</Real>
-          <Real Name="Y">-1.8189894035458565e-12</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">3.6734872407379098</Real>
+        <Real Name="dVdlambda ">4.7045903578821218</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">963.80846806175873</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">28.374501758016958</Real>
+            <Real Name="Y">-78.332432128435954</Real>
+            <Real Name="Z">15.135926831141166</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-2082.2157721593903</Real>
-            <Real Name="Y">27716.5478043763</Real>
-            <Real Name="Z">-55.920365204879545</Real>
+            <Real Name="X">-154.11204662112686</Real>
+            <Real Name="Y">120.28053932841141</Real>
+            <Real Name="Z">89.977812847919594</Real>
           </Vector>
           <Vector>
-            <Real Name="X">3331.7471167848989</Real>
-            <Real Name="Y">-41508.421512183835</Real>
-            <Real Name="Z">-13868.753731363886</Real>
+            <Real Name="X">154.43427402478312</Real>
+            <Real Name="Y">-119.86407671489739</Real>
+            <Real Name="Z">-89.548582729240934</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-2213.3398126872671</Real>
-            <Real Name="Y">13791.873707807534</Real>
-            <Real Name="Z">13924.674096568766</Real>
+            <Real Name="X">-28.696729161673257</Real>
+            <Real Name="Y">77.915969514921926</Real>
+            <Real Name="Z">-15.56515694981983</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-3.5527136788005009e-15</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="1">
-        <Real Name="Epot ">269930.83969732316</Real>
-        <Real Name="dVdlambda ">-208409.60123623844</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">2.2737367544323206e-13</Real>
-          <Real Name="Y">1.8189894035458565e-12</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">6.4347498263607488</Real>
+        <Real Name="dVdlambda ">6.3558908555985836</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">704.12974469235951</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">37.960515004366712</Real>
+            <Real Name="Y">-104.7790828252223</Real>
+            <Real Name="Z">20.239629981917307</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1522.2290419118419</Real>
-            <Real Name="Y">20258.218498611364</Real>
-            <Real Name="Z">-40.904964860972626</Real>
+            <Real Name="X">-206.20554896757238</Real>
+            <Real Name="Y">160.92322850343203</Real>
+            <Real Name="Z">120.39977159637301</Real>
           </Vector>
           <Vector>
-            <Real Name="X">2435.8448351401348</Real>
-            <Real Name="Y">-30338.795381779426</Real>
-            <Real Name="Z">-10136.736650582328</Real>
+            <Real Name="X">206.6606072289612</Real>
+            <Real Name="Y">-160.43167845591802</Real>
+            <Real Name="Z">-119.8121671272232</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1617.7455379206519</Real>
-            <Real Name="Y">10080.576883168063</Real>
-            <Real Name="Z">10177.641615443301</Real>
+            <Real Name="X">-38.415573265755512</Real>
+            <Real Name="Y">104.28753277770829</Real>
+            <Real Name="Z">-20.827234451067117</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">7.1054273576010019e-15</Real>
+            <Real Name="Y">-1.4210854715202004e-14</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>
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