Fix invalid triclinic box in the PME test data

An assert for unit cell correctness is added to the PME tests'
initialization routine. The input box in the spline/spread test
is corrected along with the reference outputs.

Change-Id: Ide1ead2bd7e58f18cf0527c3387f0ec80e6f2654

diff --git a/src/gromacs/ewald/tests/pmesplinespreadtest.cpp b/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
index c26bf7370e8246da11157508170cb54341aca5d7..608f71a5acfff021031f5f92adf41d2ee364975b 100644 (file)
--- a/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
+++ b/src/gromacs/ewald/tests/pmesplinespreadtest.cpp
@@ -227,8 +227,8 @@ static std::vector<Matrix3x3> const sampleBoxes
     // triclinic box
     Matrix3x3 {{
                    7.0f, 0.0f, 0.0f,
-                   0.0f, 3.1f, 0.0f,
-                   6.0f, 4.0f, 3.2f
+                   0.0f, 4.1f, 0.0f,
+                   3.5f, 2.0f, 12.2f
                }},
 };
 

diff --git a/src/gromacs/ewald/tests/pmetestcommon.cpp b/src/gromacs/ewald/tests/pmetestcommon.cpp
index 8881ced6a91e8716707c880d18af5c998ac4a10f..5e42204e1caa43ef74d9519186848d7775e58d98 100644 (file)
--- a/src/gromacs/ewald/tests/pmetestcommon.cpp
+++ b/src/gromacs/ewald/tests/pmetestcommon.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/ewald/pme-spread.h"
 #include "gromacs/fft/parallel_3dfft.h"
 #include "gromacs/math/invertmatrix.h"
+#include "gromacs/pbcutil/pbc.h"
 #include "gromacs/utility/exceptions.h"
 #include "gromacs/utility/gmxassert.h"
 #include "gromacs/utility/stringutil.h"
@@ -99,6 +100,8 @@ PmeSafePointer pmeInitWithAtoms(const t_inputrec        *inputRec,
             boxTemp[i][j] = box[i * DIM + j];
         }
     }
+    const char *boxError = check_box(-1, boxTemp);
+    GMX_RELEASE_ASSERT(boxError == nullptr, boxError);
     invertBoxMatrix(boxTemp, pmeSafe->recipbox);
 
     return pmeSafe;

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml b/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml
index dcc170e024052db27663ef9b311109ba3cda99f4..92309fafc8fe9528bca75679ae78d64382adeacb 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_10.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_11.xml b/src/gromacs/ewald/tests/refdata/SaneInput13_PmeSplineAndSpreadTest_ReproducesOutputs_11.xml
index 952fb9a89097d2ba929085c713346da903b59750..a4efff5ed93dfea168b4a13bc89bcb8008a915dd 100644 (file)
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index 5e5d15b798dbc16093224d08cde812cd76342ab3..dfb0aa0e1c3cabf28e40dd99fa30fb2a25740aae 100644 (file)
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index 6a164e8791fbcdd0acf41148d297c932e3a6501f..094e4e994c15162d0ac8996df0091f9b2389247f 100644 (file)
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index 0a141230a66fb6c5de77b52bc976e4ec97b2237e..068304a5ae68fa7e7e3d9e9955d3fcc87d32944b 100644 (file)
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