Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_14.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
index c42748f94ed8426e4ee3dc49974eb4cb878280ee..4ec069ce059c1079ed835e40ce1497db4132de36 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_14.xml
@@ -1,104 +1,40 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGLES">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">18.498235511145133</Real>
-        <Real Name="dVdlambda ">-1.9320969084811583</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">0</Real>
-          <Real Name="Y">-2.8421709430404007e-14</Real>
-          <Real Name="Z">0</Real>
+  <FunctionType Name="LINEAR_ANGLES">
+    <FEP Name="No">
+      <Real Name="Epot ">0.40544900000000034</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-0.94000000000000128</Real>
+          <Real Name="Y">1.532</Real>
+          <Real Name="Z">0.10800000000000157</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">202.74908144000796</Real>
-            <Real Name="Z">-2.8421709430404007e-14</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-202.74908144000807</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">8.5265128291212022e-14</Real>
-            <Real Name="Z">276.47602014546533</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">-276.47602014546533</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">17.066259482469789</Real>
-        <Real Name="dVdlambda ">-3.8362032838016598</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">3.6740000000000039</Real>
+          <Real Name="Y">-4.7460000000000013</Real>
+          <Real Name="Z">-1.078000000000003</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-4.7200000000000042</Real>
+          <Real Name="Y">4.5880000000000036</Real>
+          <Real Name="Z">2.1819999999999995</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">1.9860000000000011</Real>
+          <Real Name="Y">-1.3740000000000021</Real>
+          <Real Name="Z">-1.2119999999999984</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">174.18385934903407</Real>
-            <Real Name="Z">-5.6843418860808015e-14</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-174.18385934903424</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">1.9895196601282805e-13</Real>
-            <Real Name="Z">237.52344456686464</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-2.8421709430404007e-14</Real>
-            <Real Name="Z">-237.52344456686458</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">14.621636149762006</Real>
-        <Real Name="dVdlambda ">-5.9826861246109555</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="Y">2.2204460492503131e-16</Real>
           <Real Name="Z">0</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">139.62634015954637</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-139.62634015954643</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">8.5265128291212022e-14</Real>
-            <Real Name="Z">190.39955476301776</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">0</Real>
-            <Real Name="Y">-2.8421709430404007e-14</Real>
-            <Real Name="Z">-190.39955476301776</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>