Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_16.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
index 9f9e6a6a42e5b1d86fd3f8de2f09ef3985599c91..f4bcc823d3a9bcf349a49d8cc776ab906c5d219f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_16.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="BONDS">
+  <FunctionType Name="MORSE">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">1.1669629125344443</Real>
-        <Real Name="dVdlambda ">-0.53826752750229678</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 ">0.0050728139182472523</Real>
+        <Real Name="dVdlambda ">-0.072414585075343207</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">-6.4092274795074147</Real>
-            <Real Name="Y">-4.0148791560168933</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-0.77176008581511446</Real>
+            <Real Name="Y">-0.10697664555853084</Real>
+            <Real Name="Z">0.87109554240517972</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.8836841799828097</Real>
-            <Real Name="Y">8.0178711131716689</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">0.85454406165755559</Real>
+            <Real Name="Y">-0.92406014447913343</Real>
+            <Real Name="Z">-0.36686587136486259</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-12.349444340306059</Real>
-            <Real Name="Y">20.468670662893572</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-0.85709367051145291</Real>
+            <Real Name="Y">0.91827324227033313</Real>
+            <Real Name="Z">0.33773815228909299</Real>
           </Vector>
           <Vector>
-            <Real Name="X">20.642355999796283</Real>
-            <Real Name="Y">-24.471662620048349</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">0.77430969466901178</Real>
+            <Real Name="Y">0.11276354776733109</Real>
+            <Real Name="Z">-0.84196782332941011</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 ">0.98057289603306619</Real>
-        <Real Name="dVdlambda ">-0.22229253850321479</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 ">0.022231664464439783</Real>
+        <Real Name="dVdlambda ">0.111449958866329</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">-9.5818583803271213</Real>
-            <Real Name="Y">-6.0022839897762186</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.3841045667581449</Real>
+            <Real Name="Y">0.19185607856053513</Real>
+            <Real Name="Z">-1.5622566397072146</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.9343368127834975</Real>
-            <Real Name="Y">11.561156268644805</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.535891250885177</Real>
+            <Real Name="Y">1.6985780782942992</Real>
+            <Real Name="Z">0.6377377454789388</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-4.1604665666938114</Real>
-            <Real Name="Y">13.025923836377828</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.5737597606763727</Real>
+            <Real Name="Y">-1.6833506991049316</Real>
+            <Real Name="Z">-0.62170425697100562</Real>
           </Vector>
           <Vector>
-            <Real Name="X">15.67666175980443</Real>
-            <Real Name="Y">-18.584796115246412</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.4219730765493406</Real>
+            <Real Name="Y">-0.20708345774990267</Real>
+            <Real Name="Z">1.5462231511992814</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 ">0.92967037403122932</Real>
-        <Real Name="dVdlambda ">0.0036824504958670734</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 ">0.092149784915306357</Real>
+        <Real Name="dVdlambda ">0.14897508514502719</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">-11.907032914753396</Real>
-            <Real Name="Y">-7.4588237681219871</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">2.4025831987348694</Real>
+            <Real Name="Y">0.33303133447810107</Real>
+            <Real Name="Z">-2.7118265807502517</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-1.9318736565177463</Real>
-            <Real Name="Y">14.138869809275654</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-2.6650605026150114</Real>
+            <Real Name="Y">2.936004177483631</Real>
+            <Real Name="Z">1.1131011843894061</Real>
           </Vector>
           <Vector>
-            <Real Name="X">2.4831704647891826</Real>
-            <Real Name="Y">6.7822614010234989</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">2.7207612857445689</Real>
+            <Real Name="Y">-2.9110329903309924</Real>
+            <Real Name="Z">-1.0743600984820236</Real>
           </Vector>
           <Vector>
-            <Real Name="X">11.35573610648196</Real>
-            <Real Name="Y">-13.462307442177165</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-2.4582839818644269</Real>
+            <Real Name="Y">-0.35800252163073948</Real>
+            <Real Name="Z">2.6730854948428693</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>