Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_7.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
index 3a116bacce3e36d5a2ccdbb260437a6cd5748462..da10707a2cdd76cd2c4ceb80643c1bc187f4ed0e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_7.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="PDIHS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">8.263518223330701</Real>
-        <Real Name="dVdlambda ">11.701145781176727</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="IDIHS">
+    <FEP Name="No">
+      <Real Name="Epot ">50.217059283953283</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">334.45273815414413</Real>
+          <Real Name="Y">182.74151312904567</Real>
+          <Real Name="Z">318.75533102960662</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">172.51916311014955</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-601.53212639682351</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">203.51226904043642</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">225.50069424623757</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">15.000000000000004</Real>
-        <Real Name="dVdlambda ">15.23598775598299</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">-337.51708880058356</Real>
+          <Real Name="Y">-181.96614503905957</Real>
+          <Real Name="Z">-316.66677453051807</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-323.64012596745198</Real>
+          <Real Name="Y">-186.08030625169764</Real>
+          <Real Name="Z">-327.35762046030732</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">326.70447661389142</Real>
+          <Real Name="Y">185.30493816171153</Real>
+          <Real Name="Z">325.26906396121876</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">262.77082392345505</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-916.21759357133146</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">309.9776607433659</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">343.46910890451051</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">23.472963553338609</Real>
-        <Real Name="dVdlambda ">18.611736892361357</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">0</Real>
-            <Real Name="Z">345.03832622029904</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-1203.064252793647</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">407.02453808087284</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">451.00138849247514</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>