Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_3.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
index 8f130f806f18733533c5eaae778535e81d260988..4daa51f8a46cca0377931fbaf38074ec9e3aba17 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_3.xml
@@ -2,37 +2,109 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <FunctionType Name="ANGLES">
-    <FEP Name="No">
-      <Real Name="Epot ">18.6578169619359</Real>
-      <Real Name="dVdlambda ">0</Real>
-      <Vector Name="Central shift forces">
-        <Real Name="X">0</Real>
-        <Real Name="Y">2.8421709430404007e-14</Real>
-        <Real Name="Z">0</Real>
-      </Vector>
-      <Sequence Name="Forces">
-        <Int Name="Length">4</Int>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">203.62174606600516</Real>
-          <Real Name="Z">0</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-203.62174606600516</Real>
-          <Real Name="Z">8.5265128291212022e-14</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">8.5265128291212022e-14</Real>
-          <Real Name="Z">277.66601736273412</Real>
-        </Vector>
-        <Vector>
-          <Real Name="X">0</Real>
-          <Real Name="Y">-5.6843418860808015e-14</Real>
-          <Real Name="Z">-277.66601736273424</Real>
-        </Vector>
-      </Sequence>
+    <FEP Name="Yes">
+      <Lambda Name="0">
+        <Real Name="Epot ">1.8420009529166703</Real>
+        <Real Name="dVdlambda ">0.98841649194105452</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">20.926691599045498</Real>
+            <Real Name="Y">-58.177445880833616</Real>
+            <Real Name="Z">11.395715869929145</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-114.19236766425828</Real>
+            <Real Name="Y">88.923115812722017</Real>
+            <Real Name="Z">66.784570956728587</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">114.4025527585371</Real>
+            <Real Name="Y">-88.544178523467849</Real>
+            <Real Name="Z">-66.482780839704887</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-21.136876693324318</Real>
+            <Real Name="Y">57.798508591579449</Real>
+            <Real Name="Z">-11.697505986952844</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-7.1054273576010019e-15</Real>
+            <Real Name="Y">-7.1054273576010019e-15</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="0.5">
+        <Real Name="Epot ">2.2444796667393527</Real>
+        <Real Name="dVdlambda ">0.58110228576821976</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">20.653737894841058</Real>
+            <Real Name="Y">-57.418618367216929</Real>
+            <Real Name="Z">11.247077809104457</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-112.73717904544873</Real>
+            <Real Name="Y">87.774272811412487</Real>
+            <Real Name="Z">65.941616392559609</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">112.96003627549626</Real>
+            <Real Name="Y">-87.442426543778907</Real>
+            <Real Name="Z">-65.63523244836243</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-20.876595124888606</Real>
+            <Real Name="Y">57.086772099583349</Real>
+            <Real Name="Z">-11.553461753301633</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">-1.0658141036401503e-14</Real>
+            <Real Name="Y">-7.1054273576010019e-15</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
+      <Lambda Name="1">
+        <Real Name="Epot ">2.3827071611034247</Real>
+        <Real Name="dVdlambda ">-0.068588385893404769</Real>
+        <Sequence Name="Forces">
+          <Int Name="Length">4</Int>
+          <Vector>
+            <Real Name="X">18.424591882834299</Real>
+            <Real Name="Y">-51.221460022325253</Real>
+            <Real Name="Z">10.033187191699204</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-100.59034796961816</Real>
+            <Real Name="Y">78.307539729485569</Real>
+            <Real Name="Z">58.841682014802281</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">100.7985227581222</Real>
+            <Real Name="Y">-78.037132701587694</Real>
+            <Real Name="Z">-58.563180168720741</Real>
+          </Vector>
+          <Vector>
+            <Real Name="X">-18.632766671338334</Real>
+            <Real Name="Y">50.951052994427378</Real>
+            <Real Name="Z">-10.311689037780745</Real>
+          </Vector>
+        </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">3.5527136788005009e-15</Real>
+            <Real Name="Y">-7.1054273576010019e-15</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
+      </Lambda>
     </FEP>
   </FunctionType>
 </ReferenceData>