Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_32.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
index 30e1607f1d975d579156faa55b11e2caba8db413..19423a393b64ed986e5ca5456ee96d1c82673d8b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_32.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="G96ANGLES">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">507096.06781186559</Real>
-        <Real Name="dVdlambda ">-253191.9805153395</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">-4.4722939476743021e-12</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="QANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">7.5210130971673355</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">28.524143507898081</Real>
+          <Real Name="Y">-79.298813545069052</Real>
+          <Real Name="Z">15.532939514620491</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">23736.892706218256</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-23736.892706218263</Real>
-            <Real Name="Z">-7.2759576141834259e-12</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">7.2759576141834259e-12</Real>
-            <Real Name="Z">32368.490053933994</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-4.4722939476743021e-12</Real>
-            <Real Name="Z">-32368.490053933987</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">385785.43289325514</Real>
-        <Real Name="dVdlambda ">-232175.55915910221</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">1.4896149092228394e-13</Real>
-          <Real Name="Z">-3.637978807091713e-12</Real>
+        <Vector>
+          <Real Name="X">-155.72190328955071</Real>
+          <Real Name="Y">121.22983234034247</Real>
+          <Real Name="Z">91.089820672702785</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">18518.109644183573</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-18518.109644183576</Real>
-            <Real Name="Z">-3.637978807091713e-12</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">7.2759576141834259e-12</Real>
-            <Real Name="Z">25251.967696613963</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-3.489017316169429e-12</Real>
-            <Real Name="Z">-25251.967696613963</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">274795.50865276332</Real>
-        <Real Name="dVdlambda ">-211909.13780286486</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">-7.3116020210370569e-13</Real>
-          <Real Name="Z">3.637978807091713e-12</Real>
+        <Vector>
+          <Real Name="X">156.0407471820595</Real>
+          <Real Name="Y">-120.8017847677953</Real>
+          <Real Name="Z">-90.660561860054628</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">13535.028842544403</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-13535.028842544407</Real>
-            <Real Name="Z">-1.8189894035458565e-12</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">5.4569682106375694e-12</Real>
-            <Real Name="Z">18456.857512560557</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-2.5501496056495622e-12</Real>
-            <Real Name="Z">-18456.857512560553</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+        <Vector>
+          <Real Name="X">-28.842987400406862</Real>
+          <Real Name="Y">78.87076597252188</Real>
+          <Real Name="Z">-15.962198327268641</Real>
+        </Vector>
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">7.1054273576010019e-15</Real>
+          <Real Name="Y">0</Real>
+          <Real Name="Z">1.0658141036401503e-14</Real>
+        </Vector>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>