Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Restraints_ListedForcesTest_Ifunc_4.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
index 54c8eff4632e736f245661f0b49259e3a023b01b..1250a255e56c3da5589a013e0447e46fda559f98 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_4.xml
@@ -2,103 +2,39 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <FunctionType Name="ANGRES">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">0.6030737921409135</Real>
-        <Real Name="dVdlambda ">1.7969493139760768</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+    <FEP Name="No">
+      <Real Name="Epot ">27.686230572253688</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-71.605029497095529</Real>
+          <Real Name="Y">-35.149091628418205</Real>
+          <Real Name="Z">-67.756098789513544</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-45.602685776755742</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">45.602685776755742</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-62.185480604666928</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">62.185480604666928</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">0</Real>
-        <Real Name="dVdlambda ">-1.2824471291478599e-15</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">71.605029497095529</Real>
+          <Real Name="Y">35.149091628418205</Real>
+          <Real Name="Z">67.756098789513544</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">70.258199525333112</Real>
+          <Real Name="Y">34.965639168843609</Real>
+          <Real Name="Z">69.295349452160281</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-70.258199525333112</Real>
+          <Real Name="Y">-34.965639168843609</Real>
+          <Real Name="Z">-69.295349452160281</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">4.8985871965894135e-14</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-4.8985871965894135e-14</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">6.6798916317128366e-14</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-6.6798916317128366e-14</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">1.2061475842818314</Real>
-        <Real Name="dVdlambda ">-1.7846772515294145</Real>
-        <Vector Name="Central shift forces">
+      </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>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">91.20537155351164</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-91.20537155351164</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">124.37096120933407</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-124.37096120933407</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>