Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Bond_ListedForcesTest_Ifunc_4.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
index ce1c7556fcae50a1340b20bbdc9493a028eea333..ad2344fb66e8f5d204a6b7b01721541c1540d27b 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Bond_ListedForcesTest_Ifunc_4.xml
@@ -2,37 +2,109 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <FunctionType Name="BONDS">
-    <FEP Name="No">
-      <Real Name="Epot ">1.0503787975412509</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">0</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-18.033008588991056</Real>
-          <Real Name="Z">-18.033008588991056</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-1.9669914110089479</Real>
-          <Real Name="Z">18.033008588991056</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">20.000000000000004</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-      </Sequence>
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">0.006378093805285345</Real>
+        <Real Name="dVdlambda ">-0.08875853958701857</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">-0.97326747891234378</Real>
+            <Real Name="Y">-0.13490836341359236</Real>
+            <Real Name="Z">1.0985395306535377</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">1.0776521097102301</Real>
+            <Real Name="Y">-1.1651547656146142</Real>
+            <Real Name="Z">-0.46274223397551018</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-1.0807238088737079</Real>
+            <Real Name="Y">1.1578778118326993</Real>
+            <Real Name="Z">0.42585307171509801</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">0.9763391780758216</Real>
+            <Real Name="Y">0.14218531719550712</Real>
+            <Real Name="Z">-1.0616503683931255</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 ">0.033872970053074256</Real>
+        <Real Name="dVdlambda ">0.18373804457817416</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">2.0956632202441519</Real>
+            <Real Name="Y">0.29048797112295205</Real>
+            <Real Name="Z">-2.3654020505726097</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-2.3254539746781848</Real>
+            <Real Name="Y">2.571451425009974</Real>
+            <Real Name="Z">0.96576745538351583</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">2.3825051434812465</Real>
+            <Real Name="Y">-2.5484373006406154</Real>
+            <Real Name="Z">-0.94118105115350525</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-2.1527143890472136</Real>
+            <Real Name="Y">-0.31350209549231067</Real>
+            <Real Name="Z">2.3408156463425991</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 ">0.17511613838345949</Real>
+        <Real Name="dVdlambda ">0.36623462874336671</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">4.5042374857861454</Real>
+            <Real Name="Y">0.62434975050501096</Real>
+            <Real Name="Z">-5.0839908255408028</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-4.9962620871960688</Real>
+            <Real Name="Y">5.5035930125094232</Real>
+            <Real Name="Z">2.0871137078622137</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">5.1001437466211827</Real>
+            <Real Name="Y">-5.4568574506050318</Real>
+            <Real Name="Z">-2.0138932149783093</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-4.6081191452112593</Real>
+            <Real Name="Y">-0.67108531240940239</Real>
+            <Real Name="Z">5.0107703326568984</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>
 </ReferenceData>