Avoid rounding errors affecting results in one test

Change the input for one of 'gmx gangle' tests such that it does not
produce angles that are exactly at an edge of the three-bin histogram
used in the test.  Rounding could affect the bin into which the angle
was assigned to, causing the test to fail erroneously.

Fixes #1716

Change-Id: I9979a8dfee0b870b3904fa28e274540f892f542d

diff --git a/src/gromacs/trajectoryanalysis/tests/angle.cpp b/src/gromacs/trajectoryanalysis/tests/angle.cpp
index 11c51d1f676f08a4aaacf742c2478c27ef8b99c3..06f9af93ee3036914e9698ef207fafaff11bff29 100644 (file)
--- a/src/gromacs/trajectoryanalysis/tests/angle.cpp
+++ b/src/gromacs/trajectoryanalysis/tests/angle.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -190,7 +190,7 @@ TEST_F(AngleModuleTest, HandlesOneVsMultipleVectorGroupsAngles)
         "angle",
         "-g1", "vector",
         "-group1",
-        "resname RV1 and name A1 A2",
+        "resname RV2 and name A1 A2",
         "resname RV3 RV4 and name A1 A2",
         "-g2", "plane",
         "-group2",

diff --git a/src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_HandlesOneVsMultipleVectorGroupsAngles.xml b/src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_HandlesOneVsMultipleVectorGroupsAngles.xml
index 954ac5fb4e7059b9e903e335ce4e65be3c3aa869..26f0b5f1da0eb95d679b4399f2af205df334d908 100644 (file)
--- a/src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_HandlesOneVsMultipleVectorGroupsAngles.xml
+++ b/src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_HandlesOneVsMultipleVectorGroupsAngles.xml
@@ -1,7 +1,7 @@
 <?xml version="1.0"?>
 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
 <ReferenceData>
-  <String Name="CommandLine">angle -g1 vector -group1 'resname RV1 and name A1 A2' 'resname RV3 RV4 and name A1 A2' -g2 plane -group2 'resname RP1 RP2 and name A1 A2 A3' -binw 60</String>
+  <String Name="CommandLine">angle -g1 vector -group1 'resname RV2 and name A1 A2' 'resname RV3 RV4 and name A1 A2' -g2 plane -group2 'resname RP1 RP2 and name A1 A2 A3' -binw 60</String>
   <OutputData Name="Data">
     <AnalysisData Name="angle">
       <DataFrame Name="Frame0">
@@ -10,10 +10,10 @@
           <Int Name="Count">2</Int>
           <Int Name="DataSet">0</Int>
           <DataValue>
-            <Real Name="Value">90</Real>
+            <Real Name="Value">180</Real>
           </DataValue>
           <DataValue>
-            <Real Name="Value">120.00000000000001</Real>
+            <Real Name="Value">45</Real>
           </DataValue>
         </DataValues>
         <DataValues>
@@ -34,7 +34,7 @@
         <DataValues>
           <Int Name="Count">2</Int>
           <DataValue>
-            <Real Name="Value">105</Real>
+            <Real Name="Value">112.5</Real>
           </DataValue>
           <DataValue>
             <Real Name="Value">112.5</Real>
@@ -48,7 +48,7 @@
         <DataValues>
           <Int Name="Count">2</Int>
           <DataValue>
-            <Real Name="Value">0</Real>
+            <Real Name="Value">0.0083333333333333332</Real>
             <Real Name="Error">0</Real>
           </DataValue>
           <DataValue>
@@ -62,7 +62,7 @@
         <DataValues>
           <Int Name="Count">2</Int>
           <DataValue>
-            <Real Name="Value">0.0083333333333333332</Real>
+            <Real Name="Value">0</Real>
             <Real Name="Error">0</Real>
           </DataValue>
           <DataValue>