Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_11.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
index 755fec2aa87bcec4978d2f4dd956a30ed13f16e8..e660d6d3334c43bb9185a7cb0318533d1dc0cd83 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_11.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 ">15.644075054627638</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">5.6843418860808015e-14</Real>
-        <Real Name="Y">1.7053025658242404e-13</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">3000.9773757382213</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-294.15662928338577</Real>
-          <Real Name="Y">2953.652678308878</Real>
-          <Real Name="Z">-14.707831464169288</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">589.93598821678029</Real>
-          <Real Name="Y">-5922.0943245644257</Real>
-          <Real Name="Z">29.49679941083901</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-295.77935893339446</Real>
-          <Real Name="Y">-32.535729482673389</Real>
-          <Real Name="Z">-14.788967946669722</Real>
-        </Vector>
-      </Sequence>
+  <FunctionType Name="IDIHS">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">50.031709123566706</Real>
+        <Real Name="dVdlambda ">-13.654877733406769</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">333.83493837537821</Real>
+            <Real Name="Y">182.40395372676491</Real>
+            <Real Name="Z">318.16652743936726</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-336.89362856539003</Real>
+            <Real Name="Y">-181.6300178936564</Real>
+            <Real Name="Z">-316.0818289136061</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-323.04229920327009</Real>
+            <Real Name="Y">-185.73657944392966</Real>
+            <Real Name="Z">-326.75292675496081</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">326.10098939328185</Real>
+            <Real Name="Y">184.96264361082115</Real>
+            <Real Name="Z">324.66822822919966</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-5.6843418860808015e-14</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">42.608885742842801</Real>
+        <Real Name="dVdlambda ">-16.056613828279609</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">275.55240099535507</Real>
+            <Real Name="Y">150.55897877273455</Real>
+            <Real Name="Z">262.61945792411507</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-278.07709008230427</Real>
+            <Real Name="Y">-149.9201604451286</Real>
+            <Real Name="Z">-260.89871626980977</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-266.64399359071467</Real>
+            <Real Name="Y">-153.30977838182469</Real>
+            <Real Name="Z">-269.70680162406126</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">269.16868267766387</Real>
+            <Real Name="Y">152.67096005421874</Real>
+            <Real Name="Z">267.98605996975596</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 ">33.954897256496345</Real>
+        <Real Name="dVdlambda ">-18.579538155896831</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">213.02763846780559</Real>
+            <Real Name="Y">116.39609592304282</Real>
+            <Real Name="Z">203.02927042255209</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-214.97945798422236</Real>
+            <Real Name="Y">-115.90222993149902</Real>
+            <Real Name="Z">-201.6989770565508</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-206.14061086410973</Real>
+            <Real Name="Y">-118.52271990637914</Real>
+            <Real Name="Z">-208.50844638311526</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">208.09243038052651</Real>
+            <Real Name="Y">118.02885391483534</Real>
+            <Real Name="Z">207.178153017114</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">2.8421709430404007e-14</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
     </FEP>
   </FunctionType>
 </ReferenceData>