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36 * \brief SHAKE and LINCS tests.
38 * \todo Better tests for virial are needed.
39 * \todo Tests for bigger systems to test threads synchronization,
40 * reduction, etc. on the GPU.
41 * \todo Tests for algorithms for derivatives.
42 * \todo Free-energy perturbation tests
44 * \author Artem Zhmurov <zhmurov@gmail.com>
45 * \ingroup module_mdlib
53 #include <unordered_map>
56 #include <gtest/gtest.h>
58 #include "gromacs/math/vec.h"
59 #include "gromacs/math/vectypes.h"
60 #include "gromacs/pbcutil/pbc.h"
61 #include "gromacs/utility/stringutil.h"
63 #include "testutils/testasserts.h"
65 #include "constrtestdata.h"
66 #include "constrtestrunners.h"
75 /*! \brief The two-dimensional parameter space for test.
77 * The test will run for all possible combinations of accessible
79 * 1. PBC setup ("PBCNONE" or "PBCXYZ")
80 * 2. The algorithm ("SHAKE", "LINCS" or "LINCS_GPU").
82 typedef std::tuple<std::string, std::string> ConstraintsTestParameters;
84 //! Names of all availible runners
85 std::vector<std::string> runnersNames;
87 //! Method that fills and returns runnersNames to the test macros.
88 std::vector<std::string> getRunnersNames()
90 runnersNames.emplace_back("SHAKE");
91 runnersNames.emplace_back("LINCS");
92 if (GMX_GPU_CUDA && canComputeOnDevice())
94 runnersNames.emplace_back("LINCS_GPU");
99 /*! \brief Test fixture for constraints.
101 * The fixture uses following test systems:
102 * 1. Two atoms, connected with one constraint (e.g. NH).
103 * 2. Three atoms, connected consequently with two constraints (e.g. CH2).
104 * 3. Three atoms, constrained to the fourth atom (e.g. CH3).
105 * 4. Four atoms, connected by two independent constraints.
106 * 5. Three atoms, connected by three constraints in a triangle
107 * (e.g. H2O with constrained H-O-H angle).
108 * 6. Four atoms, connected by three consequential constraints.
110 * For all systems, the final lengths of the constraints are tested against the
111 * reference values, the direction of each constraint is checked.
112 * Test also verifies that the center of mass has not been
113 * shifted by the constraints and that its velocity has not changed.
114 * For some systems, the value for scaled virial tensor is checked against
117 class ConstraintsTest : public ::testing::TestWithParam<ConstraintsTestParameters>
121 std::unordered_map<std::string, t_pbc> pbcs_;
122 //! Algorithms (SHAKE and LINCS)
123 std::unordered_map<std::string, void (*)(ConstraintsTestData* testData, t_pbc pbc)> algorithms_;
125 /*! \brief Test setup function.
127 * Setting up the pbcs and algorithms. Note, that corresponding string keywords
128 * have to be explicitly added at the end of this file when the tests are called.
131 void SetUp() override
135 // PBC initialization
139 // Infinitely small box
140 matrix boxNone = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
141 set_pbc(&pbc, PbcType::No, boxNone);
142 pbcs_["PBCNone"] = pbc;
145 matrix boxXyz = { { 10.0, 0.0, 0.0 }, { 0.0, 20.0, 0.0 }, { 0.0, 0.0, 15.0 } };
146 set_pbc(&pbc, PbcType::Xyz, boxXyz);
147 pbcs_["PBCXYZ"] = pbc;
153 algorithms_["SHAKE"] = applyShake;
155 algorithms_["LINCS"] = applyLincs;
156 // LINCS using GPU (will only be called if GPU is available)
157 algorithms_["LINCS_GPU"] = applyLincsGpu;
161 * The test on the final length of constrained bonds.
163 * Goes through all the constraints and checks if the final length of all the constraints is
164 * equal to the target length with provided tolerance.
166 * \param[in] tolerance Allowed tolerance in final lengths.
167 * \param[in] testData Test data structure.
168 * \param[in] pbc Periodic boundary data.
170 static void checkConstrainsLength(FloatingPointTolerance tolerance,
171 const ConstraintsTestData& testData,
175 // Test if all the constraints are satisfied
176 for (index c = 0; c < ssize(testData.constraints_) / 3; c++)
178 real r0 = testData.constraintsR0_.at(testData.constraints_.at(3 * c));
179 int i = testData.constraints_.at(3 * c + 1);
180 int j = testData.constraints_.at(3 * c + 2);
183 if (pbc.pbcType == PbcType::Xyz)
185 pbc_dx_aiuc(&pbc, testData.x_[i], testData.x_[j], xij0);
186 pbc_dx_aiuc(&pbc, testData.xPrime_[i], testData.xPrime_[j], xij1);
190 rvec_sub(testData.x_[i], testData.x_[j], xij0);
191 rvec_sub(testData.xPrime_[i], testData.xPrime_[j], xij1);
195 EXPECT_REAL_EQ_TOL(r0, d1, tolerance) << gmx::formatString(
196 "rij = %f, which is not equal to r0 = %f for constraint #%zd, between atoms %d "
198 " (before constraining rij was %f).",
199 d1, r0, c, i, j, d0);
204 * The test on the final length of constrained bonds.
206 * Goes through all the constraints and checks if the direction of constraint has not changed
207 * by the algorithm (i.e. the constraints algorithm arrived to the solution that is closest
208 * to the initial system conformation).
210 * \param[in] testData Test data structure.
211 * \param[in] pbc Periodic boundary data.
213 static void checkConstrainsDirection(const ConstraintsTestData& testData, t_pbc pbc)
216 for (index c = 0; c < ssize(testData.constraints_) / 3; c++)
218 int i = testData.constraints_.at(3 * c + 1);
219 int j = testData.constraints_.at(3 * c + 2);
221 if (pbc.pbcType == PbcType::Xyz)
223 pbc_dx_aiuc(&pbc, testData.x_[i], testData.x_[j], xij0);
224 pbc_dx_aiuc(&pbc, testData.xPrime_[i], testData.xPrime_[j], xij1);
228 rvec_sub(testData.x_[i], testData.x_[j], xij0);
229 rvec_sub(testData.xPrime_[i], testData.xPrime_[j], xij1);
232 real dot = xij0.dot(xij1);
234 EXPECT_GE(dot, 0.0) << gmx::formatString(
235 "The constraint %zd changed direction. Constraining algorithm might have "
236 "returned the wrong root "
237 "of the constraints equation.",
243 * The test on the coordinates of the center of the mass (COM) of the system.
245 * Checks if the center of mass has not been shifted by the constraints. Note,
246 * that this test does not take into account the periodic boundary conditions.
247 * Hence it will not work should the constraints decide to move atoms across
250 * \param[in] tolerance Allowed tolerance in COM coordinates.
251 * \param[in] testData Test data structure.
253 static void checkCOMCoordinates(FloatingPointTolerance tolerance, const ConstraintsTestData& testData)
256 RVec comPrime0({ 0.0, 0.0, 0.0 });
257 RVec comPrime({ 0.0, 0.0, 0.0 });
258 for (int i = 0; i < testData.numAtoms_; i++)
260 comPrime0 += testData.masses_[i] * testData.xPrime0_[i];
261 comPrime += testData.masses_[i] * testData.xPrime_[i];
264 comPrime0 /= testData.numAtoms_;
265 comPrime /= testData.numAtoms_;
267 EXPECT_REAL_EQ_TOL(comPrime[XX], comPrime0[XX], tolerance)
268 << "Center of mass was shifted by constraints in x-direction.";
269 EXPECT_REAL_EQ_TOL(comPrime[YY], comPrime0[YY], tolerance)
270 << "Center of mass was shifted by constraints in y-direction.";
271 EXPECT_REAL_EQ_TOL(comPrime[ZZ], comPrime0[ZZ], tolerance)
272 << "Center of mass was shifted by constraints in z-direction.";
276 * The test on the velocity of the center of the mass (COM) of the system.
278 * Checks if the velocity of the center of mass has not changed.
280 * \param[in] tolerance Allowed tolerance in COM velocity components.
281 * \param[in] testData Test data structure.
283 static void checkCOMVelocity(FloatingPointTolerance tolerance, const ConstraintsTestData& testData)
286 RVec comV0({ 0.0, 0.0, 0.0 });
287 RVec comV({ 0.0, 0.0, 0.0 });
288 for (int i = 0; i < testData.numAtoms_; i++)
290 comV0 += testData.masses_[i] * testData.v0_[i];
291 comV += testData.masses_[i] * testData.v_[i];
293 comV0 /= testData.numAtoms_;
294 comV /= testData.numAtoms_;
296 EXPECT_REAL_EQ_TOL(comV[XX], comV0[XX], tolerance)
297 << "Velocity of the center of mass in x-direction has been changed by constraints.";
298 EXPECT_REAL_EQ_TOL(comV[YY], comV0[YY], tolerance)
299 << "Velocity of the center of mass in y-direction has been changed by constraints.";
300 EXPECT_REAL_EQ_TOL(comV[ZZ], comV0[ZZ], tolerance)
301 << "Velocity of the center of mass in z-direction has been changed by constraints.";
305 * The test of virial tensor.
307 * Checks if the values in the scaled virial tensor are equal to pre-computed values.
309 * \param[in] tolerance Tolerance for the tensor values.
310 * \param[in] testData Test data structure.
312 static void checkVirialTensor(FloatingPointTolerance tolerance, const ConstraintsTestData& testData)
314 for (int i = 0; i < DIM; i++)
316 for (int j = 0; j < DIM; j++)
318 EXPECT_REAL_EQ_TOL(testData.virialScaledRef_[i][j], testData.virialScaled_[i][j], tolerance)
319 << gmx::formatString(
320 "Values in virial tensor at [%d][%d] are not within the "
321 "tolerance from reference value.",
328 TEST_P(ConstraintsTest, SingleConstraint)
330 std::string title = "one constraint (e.g. OH)";
333 std::vector<real> masses = { 1.0, 12.0 };
334 std::vector<int> constraints = { 0, 0, 1 };
335 std::vector<real> constraintsR0 = { 0.1 };
337 real oneTenthOverSqrtTwo = 0.1_real / std::sqrt(2.0_real);
339 std::vector<RVec> x = { { 0.0, oneTenthOverSqrtTwo, 0.0 }, { oneTenthOverSqrtTwo, 0.0, 0.0 } };
340 std::vector<RVec> xPrime = { { 0.01, 0.08, 0.01 }, { 0.06, 0.01, -0.01 } };
341 std::vector<RVec> v = { { 1.0, 2.0, 3.0 }, { 3.0, 2.0, 1.0 } };
343 tensor virialScaledRef = { { -5.58e-04, 5.58e-04, 0.00e+00 },
344 { 5.58e-04, -5.58e-04, 0.00e+00 },
345 { 0.00e+00, 0.00e+00, 0.00e+00 } };
347 real shakeTolerance = 0.0001;
348 gmx_bool shakeUseSOR = false;
351 int lincslincsExpansionOrder = 4;
352 real lincsWarnAngle = 30.0;
354 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
355 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
356 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
357 lincslincsExpansionOrder, lincsWarnAngle);
359 std::string algorithmName;
360 std::tie(pbcName, algorithmName) = GetParam();
361 t_pbc pbc = pbcs_.at(pbcName);
364 algorithms_.at(algorithmName)(testData.get(), pbc);
366 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
367 checkConstrainsDirection(*testData, pbc);
368 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
369 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
371 checkVirialTensor(absoluteTolerance(0.0001), *testData);
374 TEST_P(ConstraintsTest, TwoDisjointConstraints)
377 std::string title = "two disjoint constraints";
379 std::vector<real> masses = { 0.5, 1.0 / 3.0, 0.25, 1.0 };
380 std::vector<int> constraints = { 0, 0, 1, 1, 2, 3 };
381 std::vector<real> constraintsR0 = { 2.0, 1.0 };
384 std::vector<RVec> x = {
385 { 2.50, -3.10, 15.70 }, { 0.51, -3.02, 15.55 }, { -0.50, -3.00, 15.20 }, { -1.51, -2.95, 15.05 }
388 std::vector<RVec> xPrime = {
389 { 2.50, -3.10, 15.70 }, { 0.51, -3.02, 15.55 }, { -0.50, -3.00, 15.20 }, { -1.51, -2.95, 15.05 }
392 std::vector<RVec> v = { { 0.0, 1.0, 0.0 }, { 1.0, 0.0, 0.0 }, { 0.0, 0.0, 1.0 }, { 0.0, 0.0, 0.0 } };
394 tensor virialScaledRef = { { 3.3e-03, -1.7e-04, 5.6e-04 },
395 { -1.7e-04, 8.9e-06, -2.8e-05 },
396 { 5.6e-04, -2.8e-05, 8.9e-05 } };
398 real shakeTolerance = 0.0001;
399 gmx_bool shakeUseSOR = false;
402 int lincslincsExpansionOrder = 4;
403 real lincsWarnAngle = 30.0;
405 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
406 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
407 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
408 lincslincsExpansionOrder, lincsWarnAngle);
411 std::string algorithmName;
412 std::tie(pbcName, algorithmName) = GetParam();
413 t_pbc pbc = pbcs_.at(pbcName);
416 algorithms_.at(algorithmName)(testData.get(), pbc);
418 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
419 checkConstrainsDirection(*testData, pbc);
420 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
421 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
423 checkVirialTensor(absoluteTolerance(0.0001), *testData);
426 TEST_P(ConstraintsTest, ThreeSequentialConstraints)
429 std::string title = "three atoms, connected longitudinally (e.g. CH2)";
431 std::vector<real> masses = { 1.0, 12.0, 16.0 };
432 std::vector<int> constraints = { 0, 0, 1, 1, 1, 2 };
433 std::vector<real> constraintsR0 = { 0.1, 0.2 };
435 real oneTenthOverSqrtTwo = 0.1_real / std::sqrt(2.0_real);
436 real twoTenthsOverSqrtThree = 0.2_real / std::sqrt(3.0_real);
438 std::vector<RVec> x = { { oneTenthOverSqrtTwo, oneTenthOverSqrtTwo, 0.0 },
440 { twoTenthsOverSqrtThree, twoTenthsOverSqrtThree, twoTenthsOverSqrtThree } };
442 std::vector<RVec> xPrime = { { 0.08, 0.07, 0.01 }, { -0.02, 0.01, -0.02 }, { 0.10, 0.12, 0.11 } };
444 std::vector<RVec> v = { { 1.0, 0.0, 0.0 }, { 0.0, 1.0, 0.0 }, { 0.0, 0.0, 1.0 } };
446 tensor virialScaledRef = { { 4.14e-03, 4.14e-03, 3.31e-03 },
447 { 4.14e-03, 4.14e-03, 3.31e-03 },
448 { 3.31e-03, 3.31e-03, 3.31e-03 } };
450 real shakeTolerance = 0.0001;
451 gmx_bool shakeUseSOR = false;
454 int lincslincsExpansionOrder = 4;
455 real lincsWarnAngle = 30.0;
457 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
458 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
459 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
460 lincslincsExpansionOrder, lincsWarnAngle);
463 std::string algorithmName;
464 std::tie(pbcName, algorithmName) = GetParam();
465 t_pbc pbc = pbcs_.at(pbcName);
468 algorithms_.at(algorithmName)(testData.get(), pbc);
470 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
471 checkConstrainsDirection(*testData, pbc);
472 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
473 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
475 checkVirialTensor(absoluteTolerance(0.0001), *testData);
478 TEST_P(ConstraintsTest, ThreeConstraintsWithCentralAtom)
481 std::string title = "three atoms, connected to the central atom (e.g. CH3)";
483 std::vector<real> masses = { 12.0, 1.0, 1.0, 1.0 };
484 std::vector<int> constraints = { 0, 0, 1, 0, 0, 2, 0, 0, 3 };
485 std::vector<real> constraintsR0 = { 0.1 };
488 std::vector<RVec> x = {
489 { 0.00, 0.00, 0.00 }, { 0.10, 0.00, 0.00 }, { 0.00, -0.10, 0.00 }, { 0.00, 0.00, 0.10 }
492 std::vector<RVec> xPrime = { { 0.004, 0.009, -0.010 },
493 { 0.110, -0.006, 0.003 },
494 { -0.007, -0.102, -0.007 },
495 { -0.005, 0.011, 0.102 } };
497 std::vector<RVec> v = { { 1.0, 0.0, 0.0 }, { 1.0, 0.0, 0.0 }, { 1.0, 0.0, 0.0 }, { 1.0, 0.0, 0.0 } };
499 tensor virialScaledRef = { { 7.14e-04, 0.00e+00, 0.00e+00 },
500 { 0.00e+00, 1.08e-03, 0.00e+00 },
501 { 0.00e+00, 0.00e+00, 1.15e-03 } };
503 real shakeTolerance = 0.0001;
504 gmx_bool shakeUseSOR = false;
507 int lincslincsExpansionOrder = 4;
508 real lincsWarnAngle = 30.0;
510 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
511 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
512 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
513 lincslincsExpansionOrder, lincsWarnAngle);
516 std::string algorithmName;
517 std::tie(pbcName, algorithmName) = GetParam();
518 t_pbc pbc = pbcs_.at(pbcName);
521 algorithms_.at(algorithmName)(testData.get(), pbc);
523 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
524 checkConstrainsDirection(*testData, pbc);
525 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
526 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
528 checkVirialTensor(absoluteTolerance(0.0001), *testData);
531 TEST_P(ConstraintsTest, FourSequentialConstraints)
534 std::string title = "four atoms, connected longitudinally";
536 std::vector<real> masses = { 0.5, 1.0 / 3.0, 0.25, 1.0 };
537 std::vector<int> constraints = { 0, 0, 1, 1, 1, 2, 2, 2, 3 };
538 std::vector<real> constraintsR0 = { 2.0, 1.0, 1.0 };
541 std::vector<RVec> x = {
542 { 2.50, -3.10, 15.70 }, { 0.51, -3.02, 15.55 }, { -0.50, -3.00, 15.20 }, { -1.51, -2.95, 15.05 }
545 std::vector<RVec> xPrime = {
546 { 2.50, -3.10, 15.70 }, { 0.51, -3.02, 15.55 }, { -0.50, -3.00, 15.20 }, { -1.51, -2.95, 15.05 }
549 std::vector<RVec> v = { { 0.0, 0.0, 2.0 }, { 0.0, 0.0, 3.0 }, { 0.0, 0.0, -4.0 }, { 0.0, 0.0, -1.0 } };
551 tensor virialScaledRef = { { 1.15e-01, -4.20e-03, 2.12e-02 },
552 { -4.20e-03, 1.70e-04, -6.41e-04 },
553 { 2.12e-02, -6.41e-04, 5.45e-03 } };
555 real shakeTolerance = 0.0001;
556 gmx_bool shakeUseSOR = false;
559 int lincslincsExpansionOrder = 8;
560 real lincsWarnAngle = 30.0;
562 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
563 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
564 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
565 lincslincsExpansionOrder, lincsWarnAngle);
568 std::string algorithmName;
569 std::tie(pbcName, algorithmName) = GetParam();
570 t_pbc pbc = pbcs_.at(pbcName);
573 algorithms_.at(algorithmName)(testData.get(), pbc);
575 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
576 checkConstrainsDirection(*testData, pbc);
577 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
578 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
580 checkVirialTensor(absoluteTolerance(0.01), *testData);
583 TEST_P(ConstraintsTest, TriangleOfConstraints)
586 std::string title = "basic triangle (tree atoms, connected to each other)";
588 std::vector<real> masses = { 1.0, 1.0, 1.0 };
589 std::vector<int> constraints = { 0, 0, 1, 2, 0, 2, 1, 1, 2 };
590 std::vector<real> constraintsR0 = { 0.1, 0.1, 0.1 };
592 real oneTenthOverSqrtTwo = 0.1_real / std::sqrt(2.0_real);
594 std::vector<RVec> x = { { oneTenthOverSqrtTwo, 0.0, 0.0 },
595 { 0.0, oneTenthOverSqrtTwo, 0.0 },
596 { 0.0, 0.0, oneTenthOverSqrtTwo } };
598 std::vector<RVec> xPrime = { { 0.09, -0.02, 0.01 }, { -0.02, 0.10, -0.02 }, { 0.03, -0.01, 0.07 } };
600 std::vector<RVec> v = { { 1.0, 1.0, 1.0 }, { -2.0, -2.0, -2.0 }, { 1.0, 1.0, 1.0 } };
602 tensor virialScaledRef = { { 6.00e-04, -1.61e-03, 1.01e-03 },
603 { -1.61e-03, 2.53e-03, -9.25e-04 },
604 { 1.01e-03, -9.25e-04, -8.05e-05 } };
606 real shakeTolerance = 0.0001;
607 gmx_bool shakeUseSOR = false;
610 int lincslincsExpansionOrder = 4;
611 real lincsWarnAngle = 30.0;
613 std::unique_ptr<ConstraintsTestData> testData = std::make_unique<ConstraintsTestData>(
614 title, numAtoms, masses, constraints, constraintsR0, true, virialScaledRef, false, 0,
615 real(0.0), real(0.001), x, xPrime, v, shakeTolerance, shakeUseSOR, lincsNIter,
616 lincslincsExpansionOrder, lincsWarnAngle);
619 std::string runnerName;
620 std::tie(pbcName, runnerName) = GetParam();
621 t_pbc pbc = pbcs_.at(pbcName);
624 algorithms_.at(runnerName)(testData.get(), pbc);
626 checkConstrainsLength(absoluteTolerance(0.0002), *testData, pbc);
627 checkConstrainsDirection(*testData, pbc);
628 checkCOMCoordinates(absoluteTolerance(0.0001), *testData);
629 checkCOMVelocity(absoluteTolerance(0.0001), *testData);
631 checkVirialTensor(absoluteTolerance(0.00001), *testData);
635 INSTANTIATE_TEST_CASE_P(WithParameters,
637 ::testing::Combine(::testing::Values("PBCNone", "PBCXYZ"),
638 ::testing::ValuesIn(getRunnersNames())));