Use lambdas to get the list of PBC names from the map of PBCs in constraints tests

Extracting the names directly from the map allows to avoid repeating
and matching the names when the list is created to when the parametrized
test is called.

diff --git a/src/gromacs/mdlib/tests/constr.cpp b/src/gromacs/mdlib/tests/constr.cpp
index 75b691ef07813703da3cc1bdb0e9febe4a82a10c..6c74a5a989d5e4cbe7aeb07336084071ae477ef8 100644 (file)
--- a/src/gromacs/mdlib/tests/constr.cpp
+++ b/src/gromacs/mdlib/tests/constr.cpp
@@ -73,6 +73,24 @@ namespace test
 namespace
 {
 
+// Define the set of PBCs to run the test for
+const std::vector<t_pbc> c_pbcs = [] {
+    std::vector<t_pbc> pbcs;
+    t_pbc              pbc;
+
+    // Infinitely small box
+    matrix boxNone = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
+    set_pbc(&pbc, PbcType::No, boxNone);
+    pbcs.emplace_back(pbc);
+
+    // Rectangular box
+    matrix boxXyz = { { 10.0, 0.0, 0.0 }, { 0.0, 20.0, 0.0 }, { 0.0, 0.0, 15.0 } };
+    set_pbc(&pbc, PbcType::Xyz, boxXyz);
+    pbcs.emplace_back(pbc);
+
+    return pbcs;
+}();
+
 /*! \brief Test fixture for constraints.
  *
  * The fixture uses following test systems:
@@ -91,37 +109,9 @@ namespace
  * For some systems, the value for scaled virial tensor is checked against
  * pre-computed data.
  */
-class ConstraintsTest : public ::testing::TestWithParam<std::string>
+class ConstraintsTest : public ::testing::TestWithParam<t_pbc>
 {
 public:
-    //! PBC setups
-    std::unordered_map<std::string, t_pbc> pbcs_;
-
-    /*! \brief Test setup function.
-     *
-     * Setting up the pbcs and algorithms. Note, that corresponding string keywords
-     * have to be explicitly added at the end of this file when the tests are called.
-     *
-     */
-    void SetUp() override
-    {
-
-        //
-        // PBC initialization
-        //
-        t_pbc pbc;
-
-        // Infinitely small box
-        matrix boxNone = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
-        set_pbc(&pbc, PbcType::No, boxNone);
-        pbcs_["PBCNone"] = pbc;
-
-        // Rectangular box
-        matrix boxXyz = { { 10.0, 0.0, 0.0 }, { 0.0, 20.0, 0.0 }, { 0.0, 0.0, 15.0 } };
-        set_pbc(&pbc, PbcType::Xyz, boxXyz);
-        pbcs_["PBCXYZ"] = pbc;
-    }
-
     /*! \brief
      * The test on the final length of constrained bonds.
      *
@@ -338,14 +328,13 @@ TEST_P(ConstraintsTest, SingleConstraint)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -397,14 +386,13 @@ TEST_P(ConstraintsTest, TwoDisjointConstraints)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -456,14 +444,13 @@ TEST_P(ConstraintsTest, ThreeSequentialConstraints)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -516,14 +503,13 @@ TEST_P(ConstraintsTest, ThreeConstraintsWithCentralAtom)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -575,14 +561,13 @@ TEST_P(ConstraintsTest, FourSequentialConstraints)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -633,14 +618,13 @@ TEST_P(ConstraintsTest, TriangleOfConstraints)
             real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
             lincslincsExpansionOrder, lincsWarnAngle);
 
-    std::string pbcName = GetParam();
-    t_pbc       pbc     = pbcs_.at(pbcName);
+    t_pbc pbc = GetParam();
 
     // Cycle through all available runners
     for (const auto& runner : getRunners())
     {
-        SCOPED_TRACE(formatString("Testing %s with %s using %s.", testData->title_.c_str(),
-                                  pbcName.c_str(), runner->name().c_str()));
+        SCOPED_TRACE(formatString("Testing %s with %s PBC using %s.", testData->title_.c_str(),
+                                  c_pbcTypeNames[pbc.pbcType].c_str(), runner->name().c_str()));
 
         testData->reset();
 
@@ -656,8 +640,7 @@ TEST_P(ConstraintsTest, TriangleOfConstraints)
     }
 }
 
-
-INSTANTIATE_TEST_CASE_P(WithParameters, ConstraintsTest, ::testing::Values("PBCNone", "PBCXYZ"));
+INSTANTIATE_TEST_CASE_P(WithParameters, ConstraintsTest, ::testing::ValuesIn(c_pbcs));
 
 } // namespace
 } // namespace test