Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_14.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
index 0d9e3493617f4a64d6d776b9f190e7086d0ab928..c408e8c289ecf9dcd853a8abfaf5e8e331f6dd74 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_14.xml
@@ -1,38 +1,110 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="PDIHS">
-    <FEP Name="No">
-      <Real Name="Epot ">11.117714323462188</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">1.1368683772161603e-13</Real>
-        <Real Name="Y">0</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">273.20508075688775</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-858.64453952164718</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">957.99184161506105</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-372.55238285030157</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-      </Sequence>
+  <FunctionType Name="RBDIHS">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">12.640397608567275</Real>
+        <Real Name="dVdlambda ">7.2925381469254464</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-4.3107846237948211</Real>
+            <Real Name="Y">-2.3553680836143229</Real>
+            <Real Name="Z">-4.1084596506480429</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">4.350281252590543</Real>
+            <Real Name="Y">2.3453743103280273</Real>
+            <Real Name="Z">4.0815401005439309</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">4.1714201126393853</Real>
+            <Real Name="Y">2.3984020205902752</Real>
+            <Real Name="Z">4.2193351579378255</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-4.2109167414351072</Real>
+            <Real Name="Y">-2.3884082473039796</Real>
+            <Real Name="Z">-4.1924156078337136</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 ">16.286666682030003</Real>
+        <Real Name="dVdlambda ">7.2925381469254464</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-5.9858565628887783</Real>
+            <Real Name="Y">-3.2706100470661372</Real>
+            <Real Name="Z">-5.7049127500937882</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">6.0407006748826468</Real>
+            <Real Name="Y">3.2567329229148649</Real>
+            <Real Name="Z">5.6675328808302528</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">5.7923382021873842</Real>
+            <Real Name="Y">3.330365983990605</Real>
+            <Real Name="Z">5.8588719340694215</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-5.8471823141812536</Real>
+            <Real Name="Y">-3.3164888598393327</Real>
+            <Real Name="Z">-5.821492064805887</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-8.8817841970012523e-16</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">-8.8817841970012523e-16</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">19.932935755492721</Real>
+        <Real Name="dVdlambda ">7.2925381469254464</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-7.6609285019827373</Real>
+            <Real Name="Y">-4.1858520105179524</Real>
+            <Real Name="Z">-7.3013658495395344</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">7.7311200971747542</Real>
+            <Real Name="Y">4.1680915355017039</Real>
+            <Real Name="Z">7.2535256611165755</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">7.4132562917353839</Real>
+            <Real Name="Y">4.2623299473909348</Real>
+            <Real Name="Z">7.4984087102010202</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-7.4834478869274008</Real>
+            <Real Name="Y">-4.2445694723746863</Real>
+            <Real Name="Z">-7.4505685217780613</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>
 </ReferenceData>