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38 * Tests for the surface area calculation used by the `sasa` analysis module.
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_trajectoryanalysis
45 #include "gromacs/trajectoryanalysis/modules/surfacearea.h"
49 #include <gtest/gtest.h>
51 #include "gromacs/math/utilities.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/random/threefry.h"
55 #include "gromacs/random/uniformrealdistribution.h"
56 #include "gromacs/utility/arrayref.h"
57 #include "gromacs/utility/gmxassert.h"
58 #include "gromacs/utility/smalloc.h"
60 #include "testutils/refdata.h"
61 #include "testutils/testasserts.h"
66 /********************************************************************
70 class SurfaceAreaTest : public ::testing::Test
83 ~SurfaceAreaTest() override
89 void addSphere(real x, real y, real z, real radius, bool bAddToIndex = true)
93 index_.push_back(x_.size());
95 x_.emplace_back(x, y, z);
96 radius_.push_back(radius);
99 void generateRandomPosition(rvec x, real* radius)
102 gmx::UniformRealDistribution<real> dist;
108 *radius = 1.5 * dist(rng_) + 0.5;
111 void generateRandomPositions(int count)
114 radius_.reserve(count);
115 index_.reserve(count);
116 for (int i = 0; i < count; ++i)
120 generateRandomPosition(x, &radius);
121 addSphere(x[XX], x[YY], x[ZZ], radius);
124 void translatePoints(real x, real y, real z)
126 for (size_t i = 0; i < x_.size(); ++i)
134 void calculate(int ndots, int flags, bool bPBC)
145 set_pbc(&pbc, epbcXYZ, box_);
147 ASSERT_NO_THROW_GMX({
148 gmx::SurfaceAreaCalculator calculator;
149 calculator.setDotCount(ndots);
150 calculator.setRadii(radius_);
151 calculator.calculate(as_rvec_array(x_.data()), bPBC ? &pbc : nullptr, index_.size(),
152 index_.data(), flags, &area_, &volume_, &atomArea_, &dots_, &dotCount_);
155 real resultArea() const { return area_; }
156 real resultVolume() const { return volume_; }
157 real atomArea(int index) const { return atomArea_[index]; }
159 void checkReference(gmx::test::TestReferenceChecker* checker, const char* id, bool checkDotCoordinates)
161 gmx::test::TestReferenceChecker compound(checker->checkCompound("SASA", id));
162 compound.checkReal(area_, "Area");
165 compound.checkReal(volume_, "Volume");
167 if (atomArea_ != nullptr)
169 compound.checkSequenceArray(index_.size(), atomArea_, "AtomArea");
171 if (dots_ != nullptr)
173 if (checkDotCoordinates)
175 // The algorithm may produce the dots in different order in
176 // single and double precision due to some internal
178 std::qsort(dots_, dotCount_, sizeof(rvec), &dotComparer);
179 compound.checkSequenceArray(3 * dotCount_, dots_, "Dots");
183 compound.checkInteger(dotCount_, "DotCount");
188 gmx::test::TestReferenceData data_;
192 static int dotComparer(const void* a, const void* b)
194 for (int d = DIM - 1; d >= 0; --d)
196 const real ad = reinterpret_cast<const real*>(a)[d];
197 const real bd = reinterpret_cast<const real*>(b)[d];
198 // A fudge factor is needed to get an ordering that is the same
199 // in single and double precision, since the points are not
200 // exactly on the same Z plane even though in exact arithmetic
201 // they probably would be.
206 else if (ad > bd + 0.001)
214 gmx::DefaultRandomEngine rng_;
215 std::vector<gmx::RVec> x_;
216 std::vector<real> radius_;
217 std::vector<int> index_;
226 TEST_F(SurfaceAreaTest, ComputesSinglePoint)
228 gmx::test::FloatingPointTolerance tolerance(gmx::test::defaultRealTolerance());
229 addSphere(1, 1, 1, 1);
230 ASSERT_NO_FATAL_FAILURE(calculate(24, FLAG_VOLUME | FLAG_ATOM_AREA, false));
231 EXPECT_REAL_EQ_TOL(4 * M_PI, resultArea(), tolerance);
232 EXPECT_REAL_EQ_TOL(4 * M_PI, atomArea(0), tolerance);
233 EXPECT_REAL_EQ_TOL(4 * M_PI / 3, resultVolume(), tolerance);
236 TEST_F(SurfaceAreaTest, ComputesTwoPoints)
238 gmx::test::FloatingPointTolerance tolerance(gmx::test::relativeToleranceAsFloatingPoint(1.0, 0.005));
239 addSphere(1, 1, 1, 1);
240 addSphere(2, 1, 1, 1);
241 ASSERT_NO_FATAL_FAILURE(calculate(1000, FLAG_ATOM_AREA, false));
242 EXPECT_REAL_EQ_TOL(2 * 2 * M_PI * 1.5, resultArea(), tolerance);
243 EXPECT_REAL_EQ_TOL(2 * M_PI * 1.5, atomArea(0), tolerance);
244 EXPECT_REAL_EQ_TOL(2 * M_PI * 1.5, atomArea(1), tolerance);
247 TEST_F(SurfaceAreaTest, ComputesTwoPointsOfUnequalRadius)
249 gmx::test::FloatingPointTolerance tolerance(gmx::test::relativeToleranceAsFloatingPoint(1.0, 0.005));
250 // Spheres of radius 1 and 2 with intersection at 1.5
251 const real dist = 0.5 + sqrt(3.25);
252 addSphere(1.0, 1.0, 1.0, 1);
253 addSphere(1.0 + dist, 1.0, 1.0, 2);
254 ASSERT_NO_FATAL_FAILURE(calculate(1000, FLAG_ATOM_AREA, false));
255 EXPECT_REAL_EQ_TOL(2 * M_PI * (1.5 + (dist - 0.5 + 2) * 2), resultArea(), tolerance);
256 EXPECT_REAL_EQ_TOL(2 * M_PI * 1.5, atomArea(0), tolerance);
257 EXPECT_REAL_EQ_TOL(2 * M_PI * (dist - 0.5 + 2) * 2, atomArea(1), tolerance);
260 TEST_F(SurfaceAreaTest, SurfacePoints12)
262 gmx::test::TestReferenceChecker checker(data_.rootChecker());
263 addSphere(0, 0, 0, 1);
264 ASSERT_NO_FATAL_FAILURE(calculate(12, FLAG_DOTS, false));
265 checkReference(&checker, "Surface", true);
268 TEST_F(SurfaceAreaTest, SurfacePoints32)
270 gmx::test::TestReferenceChecker checker(data_.rootChecker());
271 addSphere(0, 0, 0, 1);
272 ASSERT_NO_FATAL_FAILURE(calculate(32, FLAG_DOTS, false));
273 checkReference(&checker, "Surface", true);
276 TEST_F(SurfaceAreaTest, SurfacePoints42)
278 gmx::test::TestReferenceChecker checker(data_.rootChecker());
279 addSphere(0, 0, 0, 1);
280 ASSERT_NO_FATAL_FAILURE(calculate(42, FLAG_DOTS, false));
281 checkReference(&checker, "Surface", true);
284 TEST_F(SurfaceAreaTest, SurfacePoints122)
286 gmx::test::TestReferenceChecker checker(data_.rootChecker());
287 addSphere(0, 0, 0, 1);
288 ASSERT_NO_FATAL_FAILURE(calculate(122, FLAG_DOTS, false));
289 checkReference(&checker, "Surface", true);
292 TEST_F(SurfaceAreaTest, Computes100Points)
294 gmx::test::TestReferenceChecker checker(data_.rootChecker());
295 checker.setDefaultTolerance(gmx::test::absoluteTolerance(0.001));
299 generateRandomPositions(100);
300 ASSERT_NO_FATAL_FAILURE(calculate(24, FLAG_VOLUME | FLAG_ATOM_AREA | FLAG_DOTS, false));
301 checkReference(&checker, "100Points", false);
304 TEST_F(SurfaceAreaTest, Computes100PointsWithRectangularPBC)
306 // TODO: It would be nice to check that this produces the same result as
307 // without PBC, without duplicating the reference files.
308 gmx::test::TestReferenceChecker checker(data_.rootChecker());
309 checker.setDefaultTolerance(gmx::test::absoluteTolerance(0.001));
313 generateRandomPositions(100);
317 const int flags = FLAG_ATOM_AREA | FLAG_VOLUME | FLAG_DOTS;
318 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
319 checkReference(&checker, "100Points", false);
321 translatePoints(15.0, 0, 0);
322 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
323 checkReference(&checker, "100Points", false);
325 translatePoints(-15.0, 15.0, 0);
326 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
327 checkReference(&checker, "100Points", false);
329 translatePoints(0, -15.0, 15.0);
330 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
331 checkReference(&checker, "100Points", false);
334 TEST_F(SurfaceAreaTest, Computes100PointsWithTriclinicPBC)
336 // TODO: It would be nice to check that this produces the same result as
337 // without PBC, without duplicating the reference files.
338 gmx::test::TestReferenceChecker checker(data_.rootChecker());
339 checker.setDefaultTolerance(gmx::test::absoluteTolerance(0.001));
343 generateRandomPositions(100);
346 box_[YY][YY] = 10.0 * sqrt(3.0);
348 box_[ZZ][YY] = 10.0 * sqrt(1.0 / 3.0);
349 box_[ZZ][ZZ] = 20.0 * sqrt(2.0 / 3.0);
351 const int flags = FLAG_ATOM_AREA | FLAG_VOLUME | FLAG_DOTS;
352 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
353 checkReference(&checker, "100Points", false);
355 translatePoints(15.0, 0, 0);
356 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
357 checkReference(&checker, "100Points", false);
359 translatePoints(-15.0, box_[YY][YY] - 5.0, 0);
360 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
361 checkReference(&checker, "100Points", false);
363 translatePoints(0, -(box_[YY][YY] - 5.0), 15.0);
364 ASSERT_NO_FATAL_FAILURE(calculate(24, flags, true));
365 checkReference(&checker, "100Points", false);