Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_9.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
index 7fb15b3f4e4855262b6c66da5742e1c894f7d691..094a98a8b8b543038cc87e7c8d55c9e44de7309e 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_9.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="G96BONDS">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.2647374845299071</Real>
-        <Real Name="dVdlambda ">-0.16968249896866106</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.60119176217500003</Real>
+        <Real Name="dVdlambda ">0.1393732951300003</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">25.000000000000007</Real>
+            <Real Name="X">0.63936534999999972</Real>
+            <Real Name="Y">0.088624900000000062</Real>
+            <Real Name="Z">-0.72165990000000046</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.2453212707919168</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-0.093574584161668639</Real>
+            <Real Name="X">-0.70900690000000044</Real>
+            <Real Name="Y">0.77872894999999986</Real>
+            <Real Name="Z">0.29747955000000081</Real>
           </Vector>
           <Vector>
-            <Real Name="X">1.4244418639838603</Real>
-            <Real Name="Y">-2.9853432198657242</Real>
-            <Real Name="Z">-21.921082195972616</Real>
+            <Real Name="X">0.72174485000000077</Real>
+            <Real Name="Y">-0.77238735000000058</Real>
+            <Real Name="Z">-0.28490284999999982</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-0.17912059319194346</Real>
-            <Real Name="Y">2.9853432198657242</Real>
-            <Real Name="Z">-2.9853432198657242</Real>
+            <Real Name="X">-0.65210330000000005</Real>
+            <Real Name="Y">-0.094966499999999412</Real>
+            <Real Name="Z">0.70908319999999947</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="0.5">
-        <Real Name="Epot ">1.2432329851487109</Real>
-        <Real Name="dVdlambda ">0.06866450144387537</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.62991383595750006</Real>
+        <Real Name="dVdlambda ">0.088903295130000309</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">18.000000000000004</Real>
+            <Real Name="X">0.62087881499999975</Real>
+            <Real Name="Y">0.086062410000000061</Real>
+            <Real Name="Z">-0.70079391000000046</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.3455084199602405</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">8.9101683992048066</Real>
+            <Real Name="X">-0.68850621000000045</Real>
+            <Real Name="Y">0.75620605500000004</Real>
+            <Real Name="Z">0.28888159500000077</Real>
           </Vector>
           <Vector>
-            <Real Name="X">1.6974641894245064</Real>
-            <Real Name="Y">-5.865929491071098</Real>
-            <Real Name="Z">-21.044238908133714</Real>
+            <Real Name="X">0.70087036500000077</Real>
+            <Real Name="Y">-0.75004861500000064</Real>
+            <Real Name="Z">-0.27666256499999975</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-0.35195576946426588</Real>
-            <Real Name="Y">5.865929491071098</Real>
-            <Real Name="Z">-5.865929491071098</Real>
+            <Real Name="X">-0.63324297000000007</Real>
+            <Real Name="Y">-0.092219849999999423</Real>
+            <Real Name="Z">0.68857487999999945</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 ">1.3184019859737826</Real>
-        <Real Name="dVdlambda ">0.21701150185641158</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
+        <Real Name="Epot ">0.64489340974000009</Real>
+        <Real Name="dVdlambda ">0.029433295130000287</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">12</Real>
+            <Real Name="X">0.59229227999999978</Real>
+            <Real Name="Y">0.082099920000000062</Real>
+            <Real Name="Z">-0.6685279200000005</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.3957579521846717</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">15.915159043693436</Real>
+            <Real Name="X">-0.65680552000000048</Real>
+            <Real Name="Y">0.72138315999999991</Real>
+            <Real Name="Z">0.2755836400000008</Real>
           </Vector>
           <Vector>
-            <Real Name="X">1.8781606233453674</Real>
-            <Real Name="Y">-8.0400445193449297</Real>
-            <Real Name="Z">-19.875114524348504</Real>
+            <Real Name="X">0.66859588000000081</Real>
+            <Real Name="Y">-0.7155098800000006</Real>
+            <Real Name="Z">-0.26392227999999984</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-0.48240267116069574</Real>
-            <Real Name="Y">8.0400445193449297</Real>
-            <Real Name="Z">-8.0400445193449297</Real>
+            <Real Name="X">-0.60408264000000012</Real>
+            <Real Name="Y">-0.08797319999999946</Real>
+            <Real Name="Z">0.65686655999999954</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>
     </FEP>
   </FunctionType>