Add a fourth coordinate to virial tests

diff --git a/src/gromacs/mdlib/tests/calcvir.cpp b/src/gromacs/mdlib/tests/calcvir.cpp
index 55043968c47b4287f624749acec4ed954dfc1f30..af09438bee8243905a728029355aabdd13ce1e6a 100644 (file)
--- a/src/gromacs/mdlib/tests/calcvir.cpp
+++ b/src/gromacs/mdlib/tests/calcvir.cpp
@@ -74,8 +74,9 @@ public:
                               5,
                               6,
                       },
-                      { 7, 8, 9 } },
-        forces_{ { 0.9, 0.1, 0.3 }, { 0.4, 0.7, 0.2 }, { 0.5, 1, 0.6 } },
+                      { 7, 8, 9 },
+                      { 1, 5, 9 } },
+        forces_{ { 0.9, 0.1, 0.3 }, { 0.4, 0.7, 0.2 }, { 0.5, 1, 0.6 }, { 0.9, 0.7, 0.6 } },
         numVirialAtoms_(coordinates_.size())
     {
         checker_.setDefaultTolerance(tolerances);

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBox.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBox.xml
index 68e13d9d89b01052313d96c25bbfa08505b392e7..a5fae734224d1b01aa43261fb7d5c1502515bcd8 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBox.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBox.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-3</Real>
-    <Real Name="Y">-4.9500000000000002</Real>
-    <Real Name="Z">-2.6499999999999999</Real>
+    <Real Name="X">-3.4500000000000002</Real>
+    <Real Name="Y">-5.2999999999999998</Real>
+    <Real Name="Z">-2.9499999999999997</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-3.9000000000000004</Real>
-    <Real Name="Y">-5.8499999999999996</Real>
-    <Real Name="Z">-3.2000000000000002</Real>
+    <Real Name="X">-6.1500000000000004</Real>
+    <Real Name="Y">-7.5999999999999996</Real>
+    <Real Name="Z">-4.7000000000000002</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-4.8000000000000007</Real>
-    <Real Name="Y">-6.75</Real>
-    <Real Name="Z">-3.75</Real>
+    <Real Name="X">-8.8500000000000014</Real>
+    <Real Name="Y">-9.9000000000000004</Real>
+    <Real Name="Z">-6.4500000000000002</Real>
   </Vector>
 </ReferenceData>

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBoxScrew.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBoxScrew.xml
index bf2f13361b1600567cccbecc028ffe145481c0e5..a30fc18702a7bbb0115b578e07db323ddf728183 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBoxScrew.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAllAtomsInBoxScrew.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-5</Real>
-    <Real Name="Y">-8.4499999999999993</Real>
-    <Real Name="Z">-3.6499999999999999</Real>
+    <Real Name="X">-9.9500000000000011</Real>
+    <Real Name="Y">-12.299999999999999</Real>
+    <Real Name="Z">-6.9499999999999993</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-6.3000000000000007</Real>
-    <Real Name="Y">-10.050000000000001</Real>
-    <Real Name="Z">-4.4000000000000004</Real>
+    <Real Name="X">-13.950000000000001</Real>
+    <Real Name="Y">-16</Real>
+    <Real Name="Z">-9.5</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-7.6000000000000005</Real>
-    <Real Name="Y">-11.649999999999999</Real>
-    <Real Name="Z">-5.1500000000000004</Real>
+    <Real Name="X">-17.949999999999999</Real>
+    <Real Name="Y">-19.699999999999999</Real>
+    <Real Name="Z">-12.050000000000001</Real>
   </Vector>
 </ReferenceData>

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewX.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewX.xml
index b95987f9151beb6aaa1ef093c3ccb7ce868da71a..0e0448094258325834b1faa7c06de1db24293c58 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewX.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewX.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-4</Real>
-    <Real Name="Y">-6.6999999999999993</Real>
-    <Real Name="Z">-3.1499999999999999</Real>
+    <Real Name="X">-6.7000000000000002</Real>
+    <Real Name="Y">-8.7999999999999989</Real>
+    <Real Name="Z">-4.9499999999999993</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-5.9000000000000004</Real>
-    <Real Name="Y">-9.3499999999999996</Real>
-    <Real Name="Z">-4.2000000000000002</Real>
+    <Real Name="X">-12.65</Real>
+    <Real Name="Y">-14.6</Real>
+    <Real Name="Z">-8.6999999999999993</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-7.2000000000000002</Real>
-    <Real Name="Y">-10.949999999999999</Real>
-    <Real Name="Z">-4.9500000000000002</Real>
+    <Real Name="X">-16.649999999999999</Real>
+    <Real Name="Y">-18.300000000000001</Real>
+    <Real Name="Z">-11.25</Real>
   </Vector>
 </ReferenceData>

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewXYZ.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewXYZ.xml
index 42b61b501b407815539395fd40a99bd4ca899a3e..2ba024bc05e6d41dcd2921cf3cc819cae48ae258 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewXYZ.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewXYZ.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-3.7999999999999998</Real>
-    <Real Name="Y">-6.3499999999999996</Real>
-    <Real Name="Z">-3.0499999999999998</Real>
+    <Real Name="X">-6.0499999999999998</Real>
+    <Real Name="Y">-8.0999999999999996</Real>
+    <Real Name="Z">-4.5499999999999998</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-4.9000000000000004</Real>
-    <Real Name="Y">-7.5999999999999996</Real>
-    <Real Name="Z">-3.7000000000000002</Real>
+    <Real Name="X">-9.4000000000000004</Real>
+    <Real Name="Y">-11.1</Real>
+    <Real Name="Z">-6.7000000000000002</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-6</Real>
-    <Real Name="Y">-8.8499999999999996</Real>
-    <Real Name="Z">-4.3499999999999996</Real>
+    <Real Name="X">-12.75</Real>
+    <Real Name="Y">-14.1</Real>
+    <Real Name="Z">-8.8499999999999996</Real>
   </Vector>
 </ReferenceData>

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
index e7b0dc78d78e3f344fd9b09153f2358021aa06e9..9edd969666dbc482eb42d285c94a8d5617774797 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewY.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-5</Real>
-    <Real Name="Y">-8.4499999999999993</Real>
-    <Real Name="Z">-3.6499999999999999</Real>
+    <Real Name="X">-9.9500000000000011</Real>
+    <Real Name="Y">-12.299999999999999</Real>
+    <Real Name="Z">-6.9499999999999993</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-4.9000000000000004</Real>
-    <Real Name="Y">-7.5999999999999996</Real>
-    <Real Name="Z">-3.7000000000000002</Real>
+    <Real Name="X">-9.4000000000000004</Real>
+    <Real Name="Y">-11.1</Real>
+    <Real Name="Z">-6.7000000000000002</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-7.2000000000000002</Real>
-    <Real Name="Y">-10.949999999999999</Real>
-    <Real Name="Z">-4.9500000000000002</Real>
+    <Real Name="X">-16.649999999999999</Real>
+    <Real Name="Y">-18.300000000000001</Real>
+    <Real Name="Z">-11.25</Real>
   </Vector>
 </ReferenceData>

diff --git a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml
index b619e9441e8ba3c86431a1be375fd9a50eba4e3f..26221b2808f984e48d249f978504dc64b88392c8 100644 (file)
--- a/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml
+++ b/src/gromacs/mdlib/tests/refdata/CalcvirTest_CanCalculateVirialAtomsOutOfBoxScrewZ.xml
@@ -2,18 +2,18 @@
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
   <Vector Name="Virial x">
-    <Real Name="X">-5</Real>
-    <Real Name="Y">-8.4499999999999993</Real>
-    <Real Name="Z">-3.6499999999999999</Real>
+    <Real Name="X">-9.9500000000000011</Real>
+    <Real Name="Y">-12.299999999999999</Real>
+    <Real Name="Z">-6.9499999999999993</Real>
   </Vector>
   <Vector Name="Virial y">
-    <Real Name="X">-6.3000000000000007</Real>
-    <Real Name="Y">-10.050000000000001</Real>
-    <Real Name="Z">-4.4000000000000004</Real>
+    <Real Name="X">-13.950000000000001</Real>
+    <Real Name="Y">-16</Real>
+    <Real Name="Z">-9.5</Real>
   </Vector>
   <Vector Name="Virial z">
-    <Real Name="X">-5.8000000000000007</Real>
-    <Real Name="Y">-8.5</Real>
-    <Real Name="Z">-4.25</Real>
+    <Real Name="X">-12.100000000000001</Real>
+    <Real Name="Y">-13.4</Real>
+    <Real Name="Z">-8.4499999999999993</Real>
   </Vector>
 </ReferenceData>