Fix bonded tests

[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Dihedral_ListedForcesTest_Ifunc_3.xml

diff --git a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml
index ec3c1d1b28b0319f5b1c6cb6b990e9f814b7142a..00d88caeb3aa123b90b5b99aa22c2a71d9064f88 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Dihedral_ListedForcesTest_Ifunc_3.xml
@@ -2,103 +2,39 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <FunctionType Name="PDIHS">
-    <FEP Name="Yes">
-      <Lambda Name="0">
-        <Real Name="Epot ">8.2635182233306974</Real>
-        <Real Name="dVdlambda ">11.701145781176724</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">2.8421709430404007e-14</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+    <FEP Name="No">
+      <Real Name="Epot ">10.51231076457359</Real>
+      <Real Name="dVdlambda ">0</Real>
+      <Sequence Name="Forces">
+        <Int Name="Length">4</Int>
+        <Vector>
+          <Real Name="X">-135.10405414684615</Real>
+          <Real Name="Y">-73.819456288273358</Real>
+          <Real Name="Z">-128.76299874444976</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">185.69713075200505</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-583.61955379201584</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">651.14578315638141</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-253.22336011637057</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="0.5">
-        <Real Name="Epot ">15</Real>
-        <Real Name="dVdlambda ">15.23598775598299</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">5.6843418860808015e-14</Real>
-          <Real Name="Y">0</Real>
-          <Real Name="Z">0</Real>
+        <Vector>
+          <Real Name="X">136.34191572916239</Real>
+          <Real Name="Y">73.506242011746963</Real>
+          <Real Name="Z">127.91931466550059</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">282.84271247461902</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-888.93423920594546</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">991.78613465126159</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-385.69460791993509</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
-      <Lambda Name="1">
-        <Real Name="Epot ">23.472963553338609</Real>
-        <Real Name="dVdlambda ">18.611736892361357</Real>
-        <Vector Name="Central shift forces">
-          <Real Name="X">5.6843418860808015e-14</Real>
-          <Real Name="Y">0</Real>
+        <Vector>
+          <Real Name="X">130.73623897988989</Real>
+          <Real Name="Y">75.168180443792124</Real>
+          <Real Name="Z">132.23794167195112</Real>
+        </Vector>
+        <Vector>
+          <Real Name="X">-131.9741005622061</Real>
+          <Real Name="Y">-74.854966167265744</Real>
+          <Real Name="Z">-131.39425759300195</Real>
+        </Vector>
+      </Sequence>
+      <Shift-Forces Name="Shift-forces">
+        <Vector Name="Central">
+          <Real Name="X">2.8421709430404007e-14</Real>
+          <Real Name="Y">-1.4210854715202004e-14</Real>
           <Real Name="Z">0</Real>
         </Vector>
-        <Sequence Name="Forces">
-          <Int Name="Length">4</Int>
-          <Vector>
-            <Real Name="X">371.3942615040101</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-1167.2391075840317</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">1302.2915663127628</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-          <Vector>
-            <Real Name="X">-506.44672023274114</Real>
-            <Real Name="Y">0</Real>
-            <Real Name="Z">0</Real>
-          </Vector>
-        </Sequence>
-      </Lambda>
+      </Shift-Forces>
     </FEP>
   </FunctionType>
 </ReferenceData>