Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Restraints_ListedForcesTest_Ifunc_17.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
index d4459e99c04964f5df54d718d8ec2bbba64c7eab..bd476973125bf46b2ac0d13d12eb0a4517972711 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Restraints_ListedForcesTest_Ifunc_17.xml
@@ -1,38 +1,110 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGRES">
-    <FEP Name="No">
-      <Real Name="Epot ">4.6119605032157782</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <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">85.180978123693507</Real>
-          <Real Name="Y">-135.98024859690179</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-85.180978123693507</Real>
-          <Real Name="Y">135.98024859690179</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">-77.28945327156498</Real>
-          <Real Name="Y">-65.195260094596364</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">77.28945327156498</Real>
-          <Real Name="Y">65.195260094596364</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-      </Sequence>
+  <FunctionType Name="RESTRANGLES">
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">2.0125856807485469</Real>
+        <Real Name="dVdlambda ">0</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">23.578508969297374</Real>
+            <Real Name="Y">-65.549655712163073</Real>
+            <Real Name="Z">12.839773911655692</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-128.63262399345933</Real>
+            <Real Name="Y">100.1817148606079</Real>
+            <Real Name="Z">75.222724127191185</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">128.8558881888558</Real>
+            <Real Name="Y">-99.717691747554113</Real>
+            <Real Name="Z">-74.890193155125161</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-23.801773164693838</Real>
+            <Real Name="Y">65.085632599109289</Real>
+            <Real Name="Z">-13.172304883721727</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">1.0658141036401503e-14</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">1.7763568394002505e-15</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">2.0125856807485469</Real>
+        <Real Name="dVdlambda ">0</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">23.578508969297374</Real>
+            <Real Name="Y">-65.549655712163073</Real>
+            <Real Name="Z">12.839773911655692</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-128.63262399345933</Real>
+            <Real Name="Y">100.1817148606079</Real>
+            <Real Name="Z">75.222724127191185</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">128.8558881888558</Real>
+            <Real Name="Y">-99.717691747554113</Real>
+            <Real Name="Z">-74.890193155125161</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-23.801773164693838</Real>
+            <Real Name="Y">65.085632599109289</Real>
+            <Real Name="Z">-13.172304883721727</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">1.0658141036401503e-14</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">1.7763568394002505e-15</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">2.0125856807485469</Real>
+        <Real Name="dVdlambda ">0</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">23.578508969297374</Real>
+            <Real Name="Y">-65.549655712163073</Real>
+            <Real Name="Z">12.839773911655692</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-128.63262399345933</Real>
+            <Real Name="Y">100.1817148606079</Real>
+            <Real Name="Z">75.222724127191185</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">128.8558881888558</Real>
+            <Real Name="Y">-99.717691747554113</Real>
+            <Real Name="Z">-74.890193155125161</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-23.801773164693838</Real>
+            <Real Name="Y">65.085632599109289</Real>
+            <Real Name="Z">-13.172304883721727</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">1.0658141036401503e-14</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">1.7763568394002505e-15</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
     </FEP>
   </FunctionType>
 </ReferenceData>