biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Fix bonded tests
[alexxy/gromacs.git] / src / gromacs / listed_forces / tests / refdata / Angle_ListedForcesTest_Ifunc_15.xml
diff --git a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
index 6cf2b9294c18455a5b95617b6aeb6958b430bac8..d5ab6320bcb175f1bc7369cc2b2e6685d477ae7f 100644 (file)
--- a/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
+++ b/src/gromacs/listed_forces/tests/refdata/Angle_ListedForcesTest_Ifunc_15.xml
@@ -1,103 +1,109 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <FunctionType Name="ANGLES">
+  <FunctionType Name="LINEAR_ANGLES">
     <FEP Name="Yes">
       <Lambda Name="0">
-        <Real Name="Epot ">47.754363218123274</Real>
-        <Real Name="dVdlambda ">-23.341019125514077</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 ">0.40544900000000034</Real>
+        <Real Name="dVdlambda ">0.0461061999999995</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">75.63262801666059</Real>
-            <Real Name="Y">-120.73756120536734</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-0.94000000000000128</Real>
+            <Real Name="Y">1.532</Real>
+            <Real Name="Z">0.10800000000000157</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-231.44546404190362</Real>
-            <Real Name="Y">-202.05651342734745</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.6740000000000039</Real>
+            <Real Name="Y">-4.7460000000000013</Real>
+            <Real Name="Z">-1.078000000000003</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-81.250736811532079</Real>
-            <Real Name="Y">122.82602419582639</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-4.7200000000000042</Real>
+            <Real Name="Y">4.5880000000000036</Real>
+            <Real Name="Z">2.1819999999999995</Real>
           </Vector>
           <Vector>
-            <Real Name="X">237.06357283677511</Real>
-            <Real Name="Y">199.9680504368884</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.9860000000000011</Real>
+            <Real Name="Y">-1.3740000000000021</Real>
+            <Real Name="Z">-1.2119999999999984</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">0</Real>
+            <Real Name="Y">2.2204460492503131e-16</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
       <Lambda Name="0.5">
-        <Real Name="Epot ">36.588573194355654</Real>
-        <Real Name="dVdlambda ">-21.36253704713792</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 ">0.33630187500000042</Real>
+        <Real Name="dVdlambda ">-0.074801250000000333</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">67.581809515231726</Real>
-            <Real Name="Y">-107.88548641886848</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.2600000000000011</Real>
+            <Real Name="Y">1.38375</Real>
+            <Real Name="Z">0.52875000000000172</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-180.3541432882482</Real>
-            <Real Name="Y">-125.74251274376144</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.8025000000000033</Real>
+            <Real Name="Y">-4.1400000000000015</Real>
+            <Real Name="Z">-1.5637500000000026</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-70.458340724603119</Real>
-            <Real Name="Y">79.069117251435074</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-3.8250000000000033</Real>
+            <Real Name="Y">4.1287500000000019</Real>
+            <Real Name="Z">1.5412500000000002</Real>
           </Vector>
           <Vector>
-            <Real Name="X">183.23067449761959</Real>
-            <Real Name="Y">154.55888191119485</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">1.2825000000000011</Real>
+            <Real Name="Y">-1.3725000000000012</Real>
+            <Real Name="Z">-0.5062499999999992</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 ">26.351430093403899</Real>
-        <Real Name="dVdlambda ">-19.626431434250549</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 ">0.32441920000000046</Real>
+        <Real Name="dVdlambda ">-0.18298160000000019</Real>
         <Sequence Name="Forces">
           <Int Name="Length">4</Int>
           <Vector>
-            <Real Name="X">55.993137462851266</Real>
-            <Real Name="Y">-89.385692905082365</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-1.5600000000000007</Real>
+            <Real Name="Y">1.1136000000000001</Real>
+            <Real Name="Z">0.99840000000000195</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-131.66393650722983</Real>
-            <Real Name="Y">-67.379861059233576</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">3.747200000000003</Real>
+            <Real Name="Y">-3.6848000000000014</Real>
+            <Real Name="Z">-1.7744000000000029</Real>
           </Vector>
           <Vector>
-            <Real Name="X">-56.937068999985705</Real>
-            <Real Name="Y">44.908061359656728</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">-2.9520000000000031</Real>
+            <Real Name="Y">3.7904000000000018</Real>
+            <Real Name="Z">0.8496000000000008</Real>
           </Vector>
           <Vector>
-            <Real Name="X">132.60786804436427</Real>
-            <Real Name="Y">111.85749260465923</Real>
-            <Real Name="Z">0</Real>
+            <Real Name="X">0.76480000000000103</Real>
+            <Real Name="Y">-1.2192000000000007</Real>
+            <Real Name="Z">-0.073599999999999777</Real>
           </Vector>
         </Sequence>
+        <Shift-Forces Name="Shift-forces">
+          <Vector Name="Central">
+            <Real Name="X">2.2204460492503131e-16</Real>
+            <Real Name="Y">0</Real>
+            <Real Name="Z">0</Real>
+          </Vector>
+        </Shift-Forces>
       </Lambda>
     </FEP>
   </FunctionType>
Local GROMACS mirror with custom stuff