struct SettleTestParameters
{
//! Number of water molecules (SETTLEs) [1, 2, 4, 5, 7, 10, 12, 15, 17]
- int numSettles;
+ int numSettles;
//! If the velocities should be updated while constraining [true/false]
- bool updateVelocities;
+ bool updateVelocities;
//! If the virial should be computed [true/false]
- bool calcVirial;
+ bool calcVirial;
//! Periodic boundary conditions [PBCXYZ/PBCNone]
std::string pbcName;
};
/*! \brief Sets of parameters on which to run the tests.
*/
-const SettleTestParameters parametersSets[] = {{ 1, false, false, "PBCXYZ" }, // 1 water molecule
- { 2, false, false, "PBCXYZ" }, // 2 water molecules
- { 4, false, false, "PBCXYZ" }, // 4 water molecules
- { 5, false, false, "PBCXYZ" }, // 5 water molecules
- { 6, false, false, "PBCXYZ" }, // 6 water molecules
- {10, false, false, "PBCXYZ" }, // 10 water molecules
- {12, false, false, "PBCXYZ" }, // 12 water molecules
- {15, false, false, "PBCXYZ" }, // 15 water molecules
- {17, true, false, "PBCXYZ" }, // Update velocities
- {17, false, true, "PBCXYZ" }, // Compute virial
- {17, false, false, "PBCNone"}, // No periodic boundary
- {17, true, true, "PBCNone"}, // Update velocities, compute virial, without PBC
- {17, true, true, "PBCXYZ" }}; // Update velocities, compute virial, with PBC
+const SettleTestParameters parametersSets[] = {
+ { 1, false, false, "PBCXYZ" }, // 1 water molecule
+ { 2, false, false, "PBCXYZ" }, // 2 water molecules
+ { 4, false, false, "PBCXYZ" }, // 4 water molecules
+ { 5, false, false, "PBCXYZ" }, // 5 water molecules
+ { 6, false, false, "PBCXYZ" }, // 6 water molecules
+ { 10, false, false, "PBCXYZ" }, // 10 water molecules
+ { 12, false, false, "PBCXYZ" }, // 12 water molecules
+ { 15, false, false, "PBCXYZ" }, // 15 water molecules
+ { 17, true, false, "PBCXYZ" }, // Update velocities
+ { 17, false, true, "PBCXYZ" }, // Compute virial
+ { 17, false, false, "PBCNone" }, // No periodic boundary
+ { 17, true, true, "PBCNone" }, // Update velocities, compute virial, without PBC
+ { 17, true, true, "PBCXYZ" }
+}; // Update velocities, compute virial, with PBC
/*! \brief Test fixture for testing SETTLE.
*/
class SettleTest : public ::testing::TestWithParam<SettleTestParameters>
{
- public:
- //! PBC setups
- std::unordered_map <std::string, t_pbc> pbcs_;
- //! Runners (CPU and GPU versions of SETTLE)
- std::unordered_map <std::string, void(*)(SettleTestData *testData,
- const t_pbc pbc,
- const bool updateVelocities,
- const bool calcVirial,
- const std::string &testDescription)> runners_;
- //! Reference data
- TestReferenceData refData_;
- //! Checker for reference data
- TestReferenceChecker checker_;
-
- /*! \brief Test setup function.
- *
- * Setting up the PBCs and algorithms. Note, that corresponding string keywords
- * have to be explicitly specified when parameters are initialied.
- *
- */
- SettleTest() :
- checker_(refData_.rootChecker())
- {
+public:
+ //! PBC setups
+ std::unordered_map<std::string, t_pbc> pbcs_;
+ //! Runners (CPU and GPU versions of SETTLE)
+ std::unordered_map<std::string,
+ void (*)(SettleTestData* testData, const t_pbc pbc, const bool updateVelocities, const bool calcVirial, const std::string& testDescription)>
+ runners_;
+ //! Reference data
+ TestReferenceData refData_;
+ //! Checker for reference data
+ TestReferenceChecker checker_;
+
+ /*! \brief Test setup function.
+ *
+ * Setting up the PBCs and algorithms. Note, that corresponding string keywords
+ * have to be explicitly specified when parameters are initialied.
+ *
+ */
+ SettleTest() : checker_(refData_.rootChecker())
+ {
- //
- // PBC initialization
- //
- t_pbc pbc;
-
- // Infinitely small box
- matrix boxNone = { {0, 0, 0}, {0, 0, 0}, {0, 0, 0} };
- set_pbc(&pbc, epbcNONE, boxNone);
- pbcs_["PBCNone"] = pbc;
-
- // Rectangular box
- matrix boxXyz = {{real(1.86206), 0, 0}, {0, real(1.86206), 0}, {0, 0, real(1.86206)}};
- set_pbc(&pbc, epbcXYZ, boxXyz);
- pbcs_["PBCXYZ"] = pbc;
-
- //
- // All SETTLE runners should be registered here under appropriate conditions
- //
- runners_["SETTLE"] = applySettle;
-
- // CUDA version will be tested only if:
- // 1. The code was compiled with CUDA
- // 2. There is a CUDA-capable GPU in a system
- // 3. This GPU is detectable
- // 4. GPU detection was not disabled by GMX_DISABLE_GPU_DETECTION environment variable
- if (s_hasCompatibleGpus)
+ //
+ // PBC initialization
+ //
+ t_pbc pbc;
+
+ // Infinitely small box
+ matrix boxNone = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
+ set_pbc(&pbc, epbcNONE, boxNone);
+ pbcs_["PBCNone"] = pbc;
+
+ // Rectangular box
+ matrix boxXyz = { { real(1.86206), 0, 0 }, { 0, real(1.86206), 0 }, { 0, 0, real(1.86206) } };
+ set_pbc(&pbc, epbcXYZ, boxXyz);
+ pbcs_["PBCXYZ"] = pbc;
+
+ //
+ // All SETTLE runners should be registered here under appropriate conditions
+ //
+ runners_["SETTLE"] = applySettle;
+
+ // CUDA version will be tested only if:
+ // 1. The code was compiled with CUDA
+ // 2. There is a CUDA-capable GPU in a system
+ // 3. This GPU is detectable
+ // 4. GPU detection was not disabled by GMX_DISABLE_GPU_DETECTION environment variable
+ if (s_hasCompatibleGpus)
+ {
+ if (GMX_GPU == GMX_GPU_CUDA && s_hasCompatibleGpus)
{
- if (GMX_GPU == GMX_GPU_CUDA && s_hasCompatibleGpus)
- {
- runners_["SETTLE_GPU"] = applySettleGpu;
- }
+ runners_["SETTLE_GPU"] = applySettleGpu;
}
}
+ }
- /*! \brief Check if the final interatomic distances are equal to target set by constraints.
- *
- * \param[in] numSettles Number of water molecules in the tested system.
- * \param[in] tolerance Tolerance to compare floating point numbers.
- * \param[in] testData An object, containing all the data structures needed by SETTLE.
- */
- void checkConstrainsSatisfied(const int numSettles,
- const FloatingPointTolerance tolerance,
- const SettleTestData &testData)
+ /*! \brief Check if the final interatomic distances are equal to target set by constraints.
+ *
+ * \param[in] numSettles Number of water molecules in the tested system.
+ * \param[in] tolerance Tolerance to compare floating point numbers.
+ * \param[in] testData An object, containing all the data structures needed by SETTLE.
+ */
+ void checkConstrainsSatisfied(const int numSettles,
+ const FloatingPointTolerance tolerance,
+ const SettleTestData& testData)
+ {
+ for (int i = 0; i < numSettles; ++i)
{
- for (int i = 0; i < numSettles; ++i)
- {
- const gmx::RVec &positionO = testData.xPrime_[i*testData.atomsPerSettle_ + 0];
- const gmx::RVec &positionH1 = testData.xPrime_[i*testData.atomsPerSettle_ + 1];
- const gmx::RVec &positionH2 = testData.xPrime_[i*testData.atomsPerSettle_ + 2];
-
- real dOH = testData.dOH_;
- real dHH = testData.dHH_;
-
- EXPECT_REAL_EQ_TOL(dOH*dOH, distance2(positionO, positionH1), tolerance) << formatString("for water %d. ", i);
- EXPECT_REAL_EQ_TOL(dOH*dOH, distance2(positionO, positionH2), tolerance) << formatString("for water %d. ", i);
- EXPECT_REAL_EQ_TOL(dHH*dHH, distance2(positionH1, positionH2), tolerance) << formatString("for water %d. ", i);
-
- }
+ const gmx::RVec& positionO = testData.xPrime_[i * testData.atomsPerSettle_ + 0];
+ const gmx::RVec& positionH1 = testData.xPrime_[i * testData.atomsPerSettle_ + 1];
+ const gmx::RVec& positionH2 = testData.xPrime_[i * testData.atomsPerSettle_ + 2];
+
+ real dOH = testData.dOH_;
+ real dHH = testData.dHH_;
+
+ EXPECT_REAL_EQ_TOL(dOH * dOH, distance2(positionO, positionH1), tolerance)
+ << formatString("for water %d. ", i);
+ EXPECT_REAL_EQ_TOL(dOH * dOH, distance2(positionO, positionH2), tolerance)
+ << formatString("for water %d. ", i);
+ EXPECT_REAL_EQ_TOL(dHH * dHH, distance2(positionH1, positionH2), tolerance)
+ << formatString("for water %d. ", i);
}
+ }
- /*! \brief Check if the virial was updated and symmetric.
- *
- * The two tests on virial are:
- * 1. If it was updated in case calcVirial is true.
- * 2. If it is symmetrical.
- *
- * \param[in] calcVirial If the virial is computed.
- * \param[in] tolerance Tolerance to compare floating point numbers.
- * \param[in] testData An object, containing all the data structures needed by SETTLE.
- */
- void checkVirialSymmetric(const bool calcVirial,
- const FloatingPointTolerance tolerance,
- const SettleTestData &testData)
+ /*! \brief Check if the virial was updated and symmetric.
+ *
+ * The two tests on virial are:
+ * 1. If it was updated in case calcVirial is true.
+ * 2. If it is symmetrical.
+ *
+ * \param[in] calcVirial If the virial is computed.
+ * \param[in] tolerance Tolerance to compare floating point numbers.
+ * \param[in] testData An object, containing all the data structures needed by SETTLE.
+ */
+ void checkVirialSymmetric(const bool calcVirial,
+ const FloatingPointTolerance tolerance,
+ const SettleTestData& testData)
+ {
+ for (int d = 0; d < DIM; ++d)
{
- for (int d = 0; d < DIM; ++d)
+ for (int dd = 0; dd < DIM; ++dd)
{
- for (int dd = 0; dd < DIM; ++dd)
- {
- EXPECT_TRUE(calcVirial == (0. != testData.virial_[d][dd]))
- << formatString("for virial component[%d][%d]. ", d, dd);
+ EXPECT_TRUE(calcVirial == (0. != testData.virial_[d][dd]))
+ << formatString("for virial component[%d][%d]. ", d, dd);
- if (calcVirial)
- {
- EXPECT_REAL_EQ_TOL(testData.virial_[d][dd], testData.virial_[dd][d], tolerance)
- << formatString("Virial is not symmetrical for [%d][%d]. ", d, dd);
- }
+ if (calcVirial)
+ {
+ EXPECT_REAL_EQ_TOL(testData.virial_[d][dd], testData.virial_[dd][d], tolerance)
+ << formatString("Virial is not symmetrical for [%d][%d]. ", d, dd);
}
}
}
+ }
- /*! \brief Check if the final positions correspond to reference values.
- *
- * \param[in] numSettles Number of water molecules in the tested system.
- * \param[in] testData An object, containing all the data structures needed by SETTLE.
- */
- void checkFinalPositions(const int numSettles,
- const SettleTestData &testData)
+ /*! \brief Check if the final positions correspond to reference values.
+ *
+ * \param[in] numSettles Number of water molecules in the tested system.
+ * \param[in] testData An object, containing all the data structures needed by SETTLE.
+ */
+ void checkFinalPositions(const int numSettles, const SettleTestData& testData)
+ {
+ TestReferenceChecker finalCoordinatesRef(
+ checker_.checkSequenceCompound("FinalCoordinates", numSettles));
+ for (int i = 0; i < numSettles; ++i)
{
- TestReferenceChecker finalCoordinatesRef(checker_.checkSequenceCompound("FinalCoordinates", numSettles));
- for (int i = 0; i < numSettles; ++i)
+ TestReferenceChecker settlerRef(finalCoordinatesRef.checkCompound("Settler", nullptr));
+ TestReferenceChecker atomsRef(
+ settlerRef.checkSequenceCompound("Atoms", testData.atomsPerSettle_));
+ for (int j = 0; j < testData.atomsPerSettle_; ++j)
{
- TestReferenceChecker settlerRef(finalCoordinatesRef.checkCompound("Settler", nullptr));
- TestReferenceChecker atomsRef(settlerRef.checkSequenceCompound("Atoms", testData.atomsPerSettle_));
- for (int j = 0; j < testData.atomsPerSettle_; ++j)
- {
- const gmx::RVec &xPrime = testData.xPrime_[testData.atomsPerSettle_*i + j];
- TestReferenceChecker xPrimeRef(atomsRef.checkCompound("Atom", nullptr));
- xPrimeRef.checkReal(xPrime[XX], "XX");
- xPrimeRef.checkReal(xPrime[YY], "YY");
- xPrimeRef.checkReal(xPrime[ZZ], "ZZ");
- }
+ const gmx::RVec& xPrime = testData.xPrime_[testData.atomsPerSettle_ * i + j];
+ TestReferenceChecker xPrimeRef(atomsRef.checkCompound("Atom", nullptr));
+ xPrimeRef.checkReal(xPrime[XX], "XX");
+ xPrimeRef.checkReal(xPrime[YY], "YY");
+ xPrimeRef.checkReal(xPrime[ZZ], "ZZ");
}
}
+ }
- /*! \brief Check if the final velocities correspond to reference values.
- *
- * \param[in] numSettles Number of water molecules in the tested system.
- * \param[in] testData An object, containing all the data structures needed by SETTLE.
- */
- void checkFinalVelocities(const int numSettles,
- const SettleTestData &testData)
+ /*! \brief Check if the final velocities correspond to reference values.
+ *
+ * \param[in] numSettles Number of water molecules in the tested system.
+ * \param[in] testData An object, containing all the data structures needed by SETTLE.
+ */
+ void checkFinalVelocities(const int numSettles, const SettleTestData& testData)
+ {
+ TestReferenceChecker finalCoordinatesRef(
+ checker_.checkSequenceCompound("FinalVelocities", numSettles));
+ for (int i = 0; i < numSettles; ++i)
{
- TestReferenceChecker finalCoordinatesRef(checker_.checkSequenceCompound("FinalVelocities", numSettles));
- for (int i = 0; i < numSettles; ++i)
+ TestReferenceChecker settlerRef(finalCoordinatesRef.checkCompound("Settler", nullptr));
+ TestReferenceChecker atomsRef(
+ settlerRef.checkSequenceCompound("Atoms", testData.atomsPerSettle_));
+ for (int j = 0; j < testData.atomsPerSettle_; ++j)
{
- TestReferenceChecker settlerRef(finalCoordinatesRef.checkCompound("Settler", nullptr));
- TestReferenceChecker atomsRef(settlerRef.checkSequenceCompound("Atoms", testData.atomsPerSettle_));
- for (int j = 0; j < testData.atomsPerSettle_; ++j)
- {
- const gmx::RVec &v = testData.v_[testData.atomsPerSettle_*i + j];
- TestReferenceChecker vRef(atomsRef.checkCompound("Atom", nullptr));
- vRef.checkReal(v[XX], "XX");
- vRef.checkReal(v[YY], "YY");
- vRef.checkReal(v[ZZ], "ZZ");
- }
+ const gmx::RVec& v = testData.v_[testData.atomsPerSettle_ * i + j];
+ TestReferenceChecker vRef(atomsRef.checkCompound("Atom", nullptr));
+ vRef.checkReal(v[XX], "XX");
+ vRef.checkReal(v[YY], "YY");
+ vRef.checkReal(v[ZZ], "ZZ");
}
}
+ }
- /*! \brief Check if the computed virial correspond to reference values.
- *
- * \param[in] testData An object, containing all the data structures needed by SETTLE.
- */
- void checkVirial(const SettleTestData &testData)
- {
- const tensor &virial = testData.virial_;
- TestReferenceChecker virialRef(checker_.checkCompound("Virial", nullptr));
-
- // TODO: Is it worth it to make this in a loop??
- virialRef.checkReal(virial[XX][XX], "XX");
- virialRef.checkReal(virial[XX][YY], "XY");
- virialRef.checkReal(virial[XX][ZZ], "XZ");
- virialRef.checkReal(virial[YY][XX], "YX");
- virialRef.checkReal(virial[YY][YY], "YY");
- virialRef.checkReal(virial[YY][ZZ], "YZ");
- virialRef.checkReal(virial[ZZ][XX], "ZX");
- virialRef.checkReal(virial[ZZ][YY], "ZY");
- virialRef.checkReal(virial[ZZ][ZZ], "ZZ");
- }
+ /*! \brief Check if the computed virial correspond to reference values.
+ *
+ * \param[in] testData An object, containing all the data structures needed by SETTLE.
+ */
+ void checkVirial(const SettleTestData& testData)
+ {
+ const tensor& virial = testData.virial_;
+ TestReferenceChecker virialRef(checker_.checkCompound("Virial", nullptr));
+
+ // TODO: Is it worth it to make this in a loop??
+ virialRef.checkReal(virial[XX][XX], "XX");
+ virialRef.checkReal(virial[XX][YY], "XY");
+ virialRef.checkReal(virial[XX][ZZ], "XZ");
+ virialRef.checkReal(virial[YY][XX], "YX");
+ virialRef.checkReal(virial[YY][YY], "YY");
+ virialRef.checkReal(virial[YY][ZZ], "YZ");
+ virialRef.checkReal(virial[ZZ][XX], "ZX");
+ virialRef.checkReal(virial[ZZ][YY], "ZY");
+ virialRef.checkReal(virial[ZZ][ZZ], "ZZ");
+ }
- //! Store whether any compatible GPUs exist.
- static bool s_hasCompatibleGpus;
- //! Before any test is run, work out whether any compatible GPUs exist.
- static void SetUpTestCase()
- {
- s_hasCompatibleGpus = canComputeOnGpu();
- }
+ //! Store whether any compatible GPUs exist.
+ static bool s_hasCompatibleGpus;
+ //! Before any test is run, work out whether any compatible GPUs exist.
+ static void SetUpTestCase() { s_hasCompatibleGpus = canComputeOnGpu(); }
};
bool SettleTest::s_hasCompatibleGpus = false;
TEST_P(SettleTest, SatisfiesConstraints)
{
// Cycle through all available runners
- for (const auto &runner : runners_)
+ for (const auto& runner : runners_)
{
std::string runnerName = runner.first;
// Make some symbolic names for the parameter combination.
- SettleTestParameters params = GetParam();
+ SettleTestParameters params = GetParam();
- int numSettles = params.numSettles;
- bool updateVelocities = params.updateVelocities;
- bool calcVirial = params.calcVirial;
- std::string pbcName = params.pbcName;
+ int numSettles = params.numSettles;
+ bool updateVelocities = params.updateVelocities;
+ bool calcVirial = params.calcVirial;
+ std::string pbcName = params.pbcName;
// Make a string that describes which parameter combination is
// being tested, to help make failing tests comprehensible.
- std::string testDescription = formatString("Testing %s with %d SETTLEs, %s, %svelocities and %scalculating the virial.",
- runnerName.c_str(),
- numSettles,
- pbcName.c_str(),
- updateVelocities ? "with " : "without ",
- calcVirial ? "" : "not ");
+ std::string testDescription = formatString(
+ "Testing %s with %d SETTLEs, %s, %svelocities and %scalculating the virial.",
+ runnerName.c_str(), numSettles, pbcName.c_str(),
+ updateVelocities ? "with " : "without ", calcVirial ? "" : "not ");
SCOPED_TRACE(testDescription);
auto testData = std::make_unique<SettleTestData>(numSettles);
- ASSERT_LE(numSettles, testData->xPrime_.size() / testData->atomsPerSettle_) << "cannot test that many SETTLEs. " << testDescription;
+ ASSERT_LE(numSettles, testData->xPrime_.size() / testData->atomsPerSettle_)
+ << "cannot test that many SETTLEs. " << testDescription;
- t_pbc pbc = pbcs_.at(pbcName);
+ t_pbc pbc = pbcs_.at(pbcName);
// Apply SETTLE
- runner.second(testData.get(),
- pbc,
- updateVelocities,
- calcVirial,
- testDescription);
+ runner.second(testData.get(), pbc, updateVelocities, calcVirial, testDescription);
// The necessary tolerances for the test to pass were determined
// empirically. This isn't nice, but the required behavior that
// SETTLE produces constrained coordinates consistent with
// sensible sampling needs to be tested at a much higher level.
// TODO: Re-evaluate the tolerances.
- real dOH = testData->dOH_;
- FloatingPointTolerance tolerance = relativeToleranceAsPrecisionDependentUlp(dOH*dOH, 80, 380);
+ real dOH = testData->dOH_;
+ FloatingPointTolerance tolerance = relativeToleranceAsPrecisionDependentUlp(dOH * dOH, 80, 380);
FloatingPointTolerance toleranceVirial = absoluteTolerance(0.000001);
FloatingPointTolerance tolerancePositions = absoluteTolerance(0.000001);
// The test will cycle through all available runners, including CPU and, if applicable, GPU implementations of SETTLE.
INSTANTIATE_TEST_CASE_P(WithParameters, SettleTest, ::testing::ValuesIn(parametersSets));
-} // namespace
-} // namespace test
-} // namespace gmx
+} // namespace
+} // namespace test
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff