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37 * Implements test of bonded force routines
39 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
40 * \ingroup module_listed_forces
44 #include "gromacs/listed_forces/bonded.h"
49 #include <unordered_map>
51 #include <gtest/gtest.h>
53 #include "gromacs/listed_forces/listed_forces.h"
54 #include "gromacs/math/units.h"
55 #include "gromacs/math/vec.h"
56 #include "gromacs/math/vectypes.h"
57 #include "gromacs/mdtypes/mdatom.h"
58 #include "gromacs/pbcutil/ishift.h"
59 #include "gromacs/pbcutil/pbc.h"
60 #include "gromacs/topology/idef.h"
61 #include "gromacs/utility/strconvert.h"
62 #include "gromacs/utility/stringstream.h"
63 #include "gromacs/utility/textwriter.h"
65 #include "testutils/refdata.h"
66 #include "testutils/testasserts.h"
73 //! Number of atoms used in these tests.
74 constexpr int c_numAtoms = 4;
76 /*! \brief Output from bonded kernels
78 * \todo Later this might turn into the actual output struct. */
79 struct OutputQuantities
81 //! Energy of this interaction
83 //! Derivative with respect to lambda
86 rvec fshift[N_IVEC] = { { 0 } };
88 rvec4 f[c_numAtoms] = { { 0 } };
91 /*! \brief Utility to check the output from bonded tests
93 * \param[in] checker Reference checker
94 * \param[in] output The output from the test to check
96 void checkOutput(test::TestReferenceChecker* checker, const OutputQuantities& output)
98 checker->checkReal(output.energy, "Epot ");
99 // Should still be zero if not doing FEP, so may as well test it.
100 checker->checkReal(output.dvdlambda, "dVdlambda ");
101 checker->checkVector(output.fshift[CENTRAL], "Central shift forces");
102 checker->checkSequence(std::begin(output.f), std::end(output.f), "Forces");
105 /*! \brief Input structure for listed forces tests
112 //! Tolerance for float evaluation
114 //! Tolerance for double evaluation
115 double dtoler = 1e-8;
116 //! Do free energy perturbation?
118 //! Interaction parameters
119 t_iparams iparams = { { 0 } };
121 friend std::ostream& operator<<(std::ostream& out, const iListInput& input);
126 /*! \brief Constructor with tolerance
128 * \param[in] ftol Single precision tolerance
129 * \param[in] dtol Double precision tolerance
131 iListInput(float ftol, double dtol)
136 /*! \brief Set parameters for harmonic potential
138 * Free energy perturbation is turned on when A
139 * and B parameters are different.
140 * \param[in] ft Function type
141 * \param[in] rA Equilibrium value A
142 * \param[in] krA Force constant A
143 * \param[in] rB Equilibrium value B
144 * \param[in] krB Force constant B
145 * \return The structure itself.
147 iListInput setHarmonic(int ft, real rA, real krA, real rB, real krB)
149 iparams.harmonic.rA = rA;
150 iparams.harmonic.rB = rB;
151 iparams.harmonic.krA = krA;
152 iparams.harmonic.krB = krB;
154 fep = (rA != rB || krA != krB);
157 /*! \brief Set parameters for harmonic potential
159 * \param[in] ft Function type
160 * \param[in] rA Equilibrium value
161 * \param[in] krA Force constant
162 * \return The structure itself.
164 iListInput setHarmonic(int ft, real rA, real krA) { return setHarmonic(ft, rA, krA, rA, krA); }
165 /*! \brief Set parameters for cubic potential
167 * \param[in] b0 Equilibrium bond length
168 * \param[in] kb Harmonic force constant
169 * \param[in] kcub Cubic force constant
170 * \return The structure itself.
172 iListInput setCubic(real b0, real kb, real kcub)
174 ftype = F_CUBICBONDS;
175 iparams.cubic.b0 = b0;
176 iparams.cubic.kb = kb;
177 iparams.cubic.kcub = kcub;
180 /*! \brief Set parameters for morse potential
182 * Free energy perturbation is turned on when A
183 * and B parameters are different.
184 * \param[in] b0A Equilibrium value A
185 * \param[in] cbA Force constant A
186 * \param[in] betaA Steepness parameter A
187 * \param[in] b0B Equilibrium value B
188 * \param[in] cbB Force constant B
189 * \param[in] betaB Steepness parameter B
190 * \return The structure itself.
192 iListInput setMorse(real b0A, real cbA, real betaA, real b0B, real cbB, real betaB)
195 iparams.morse.b0A = b0A;
196 iparams.morse.cbA = cbA;
197 iparams.morse.betaA = betaA;
198 iparams.morse.b0B = b0B;
199 iparams.morse.cbB = cbB;
200 iparams.morse.betaB = betaB;
201 fep = (b0A != b0B || cbA != cbB || betaA != betaB);
204 /*! \brief Set parameters for morse potential
206 * \param[in] b0A Equilibrium value
207 * \param[in] cbA Force constant
208 * \param[in] betaA Steepness parameter
209 * \return The structure itself.
211 iListInput setMorse(real b0A, real cbA, real betaA)
213 return setMorse(b0A, cbA, betaA, b0A, cbA, betaA);
215 /*! \brief Set parameters for fene potential
217 * \param[in] bm Equilibrium bond length
218 * \param[in] kb Force constant
219 * \return The structure itself.
221 iListInput setFene(real bm, real kb)
224 iparams.fene.bm = bm;
225 iparams.fene.kb = kb;
228 /*! \brief Set parameters for linear angle potential
230 * Free energy perturbation is turned on when A
231 * and B parameters are different.
232 * \param[in] klinA Force constant A
233 * \param[in] aA The position of the central atom A
234 * \param[in] klinB Force constant B
235 * \param[in] aB The position of the central atom B
236 * \return The structure itself.
238 iListInput setLinearAngle(real klinA, real aA, real klinB, real aB)
240 ftype = F_LINEAR_ANGLES;
241 iparams.linangle.klinA = klinA;
242 iparams.linangle.aA = aA;
243 iparams.linangle.klinB = klinB;
244 iparams.linangle.aB = aB;
245 fep = (klinA != klinB || aA != aB);
248 /*! \brief Set parameters for linear angle potential
250 * \param[in] klinA Force constant
251 * \param[in] aA The position of the central atom
252 * \return The structure itself.
254 iListInput setLinearAngle(real klinA, real aA) { return setLinearAngle(klinA, aA, klinA, aA); }
255 /*! \brief Set parameters for Urey Bradley potential
257 * Free energy perturbation is turned on when A
258 * and B parameters are different.
259 * \param[in] thetaA Equilibrium angle A
260 * \param[in] kthetaA Force constant A
261 * \param[in] r13A The distance between i and k atoms A
262 * \param[in] kUBA The force constant for 1-3 distance A
263 * \param[in] thetaB Equilibrium angle B
264 * \param[in] kthetaB Force constant B
265 * \param[in] r13B The distance between i and k atoms B
266 * \param[in] kUBB The force constant for 1-3 distance B
267 * \return The structure itself.
270 setUreyBradley(real thetaA, real kthetaA, real r13A, real kUBA, real thetaB, real kthetaB, real r13B, real kUBB)
272 ftype = F_UREY_BRADLEY;
273 iparams.u_b.thetaA = thetaA;
274 iparams.u_b.kthetaA = kthetaA;
275 iparams.u_b.r13A = r13A;
276 iparams.u_b.kUBA = kUBA;
277 iparams.u_b.thetaB = thetaB;
278 iparams.u_b.kthetaB = kthetaB;
279 iparams.u_b.r13B = r13B;
280 iparams.u_b.kUBB = kUBB;
281 fep = (thetaA != thetaB || kthetaA != kthetaB || r13A != r13B || kUBA != kUBB);
284 /*! \brief Set parameters for Urey Bradley potential
286 * \param[in] thetaA Equilibrium angle
287 * \param[in] kthetaA Force constant
288 * \param[in] r13A The distance between i and k atoms
289 * \param[in] kUBA The force constant for 1-3 distance
290 * \return The structure itself.
292 iListInput setUreyBradley(real thetaA, real kthetaA, real r13A, real kUBA)
294 return setUreyBradley(thetaA, kthetaA, r13A, kUBA, thetaA, kthetaA, r13A, kUBA);
296 /*! \brief Set parameters for Cross Bond Bonds potential
298 * \param[in] r1e First bond length i-j
299 * \param[in] r2e Second bond length i-k
300 * \param[in] krr The force constant
301 * \return The structure itself.
303 iListInput setCrossBondBonds(real r1e, real r2e, real krr)
305 ftype = F_CROSS_BOND_BONDS;
306 iparams.cross_bb.r1e = r1e;
307 iparams.cross_bb.r2e = r2e;
308 iparams.cross_bb.krr = krr;
311 /*! \brief Set parameters for Cross Bond Angles potential
313 * \param[in] r1e First bond length i-j
314 * \param[in] r2e Second bond length j-k
315 * \param[in] r3e Third bond length i-k
316 * \param[in] krt The force constant
317 * \return The structure itself.
319 iListInput setCrossBondAngles(real r1e, real r2e, real r3e, real krt)
321 ftype = F_CROSS_BOND_ANGLES;
322 iparams.cross_ba.r1e = r1e;
323 iparams.cross_ba.r2e = r2e;
324 iparams.cross_ba.r3e = r3e;
325 iparams.cross_ba.krt = krt;
328 /*! \brief Set parameters for Quartic Angles potential
330 * \param[in] theta Angle
331 * \param[in] c Array of parameters
332 * \return The structure itself.
334 iListInput setQuarticAngles(real theta, const real c[5])
336 ftype = F_QUARTIC_ANGLES;
337 iparams.qangle.theta = theta;
338 iparams.qangle.c[0] = c[0];
339 iparams.qangle.c[1] = c[1];
340 iparams.qangle.c[2] = c[2];
341 iparams.qangle.c[3] = c[3];
342 iparams.qangle.c[4] = c[4];
345 /*! \brief Set parameters for proper dihedrals potential
347 * Free energy perturbation is turned on when A
348 * and B parameters are different.
349 * \param[in] ft Function type
350 * \param[in] phiA Dihedral angle A
351 * \param[in] cpA Force constant A
352 * \param[in] mult Multiplicity of the angle
353 * \param[in] phiB Dihedral angle B
354 * \param[in] cpB Force constant B
355 * \return The structure itself.
357 iListInput setPDihedrals(int ft, real phiA, real cpA, int mult, real phiB, real cpB)
360 iparams.pdihs.phiA = phiA;
361 iparams.pdihs.cpA = cpA;
362 iparams.pdihs.phiB = phiB;
363 iparams.pdihs.cpB = cpB;
364 iparams.pdihs.mult = mult;
365 fep = (phiA != phiB || cpA != cpB);
368 /*! \brief Set parameters for proper dihedrals potential
370 * \param[in] ft Function type
371 * \param[in] phiA Dihedral angle
372 * \param[in] cpA Force constant
373 * \param[in] mult Multiplicity of the angle
374 * \return The structure itself.
376 iListInput setPDihedrals(int ft, real phiA, real cpA, int mult)
378 return setPDihedrals(ft, phiA, cpA, mult, phiA, cpA);
380 /*! \brief Set parameters for Ryckaert-Bellemans dihedrals potential
382 * Free energy perturbation is turned on when A
383 * and B parameters are different.
384 * \param[in] rbcA Force constants A
385 * \param[in] rbcB Force constants B
386 * \return The structure itself.
388 iListInput setRbDihedrals(const real rbcA[NR_RBDIHS], const real rbcB[NR_RBDIHS])
392 for (int i = 0; i < NR_RBDIHS; i++)
394 iparams.rbdihs.rbcA[i] = rbcA[i];
395 iparams.rbdihs.rbcB[i] = rbcB[i];
396 fep = fep || (rbcA[i] != rbcB[i]);
400 /*! \brief Set parameters for Ryckaert-Bellemans dihedrals potential
402 * \param[in] rbc Force constants
403 * \return The structure itself.
405 iListInput setRbDihedrals(const real rbc[NR_RBDIHS]) { return setRbDihedrals(rbc, rbc); }
406 /*! \brief Set parameters for Polarization
408 * \param[in] alpha Polarizability
409 * \return The structure itself.
411 iListInput setPolarization(real alpha)
413 ftype = F_POLARIZATION;
415 iparams.polarize.alpha = alpha;
418 /*! \brief Set parameters for Anharmonic Polarization
420 * \param[in] alpha Polarizability (nm^3)
421 * \param[in] drcut The cut-off distance (nm) after which the
422 * fourth power kicks in
423 * \param[in] khyp The force constant for the fourth power
424 * \return The structure itself.
426 iListInput setAnharmPolarization(real alpha, real drcut, real khyp)
428 ftype = F_ANHARM_POL;
430 iparams.anharm_polarize.alpha = alpha;
431 iparams.anharm_polarize.drcut = drcut;
432 iparams.anharm_polarize.khyp = khyp;
435 /*! \brief Set parameters for Thole Polarization
437 * \param[in] a Thole factor
438 * \param[in] alpha1 Polarizability 1 (nm^3)
439 * \param[in] alpha2 Polarizability 2 (nm^3)
440 * \param[in] rfac Distance factor
441 * \return The structure itself.
443 iListInput setTholePolarization(real a, real alpha1, real alpha2, real rfac)
448 iparams.thole.alpha1 = alpha1;
449 iparams.thole.alpha2 = alpha2;
450 iparams.thole.rfac = rfac;
453 /*! \brief Set parameters for Water Polarization
455 * \param[in] alpha_x Polarizability X (nm^3)
456 * \param[in] alpha_y Polarizability Y (nm^3)
457 * \param[in] alpha_z Polarizability Z (nm^3)
458 * \param[in] rOH Oxygen-Hydrogen distance
459 * \param[in] rHH Hydrogen-Hydrogen distance
460 * \param[in] rOD Oxygen-Dummy distance
461 * \return The structure itself.
463 iListInput setWaterPolarization(real alpha_x, real alpha_y, real alpha_z, real rOH, real rHH, real rOD)
467 iparams.wpol.al_x = alpha_x;
468 iparams.wpol.al_y = alpha_y;
469 iparams.wpol.al_z = alpha_z;
470 iparams.wpol.rOH = rOH;
471 iparams.wpol.rHH = rHH;
472 iparams.wpol.rOD = rOD;
477 //! Prints the interaction and parameters to a stream
478 std::ostream& operator<<(std::ostream& out, const iListInput& input)
481 out << "Function type " << input.ftype << " called " << interaction_function[input.ftype].name
482 << " ie. labelled '" << interaction_function[input.ftype].longname << "' in an energy file"
485 // Organize to print the legacy C union t_iparams, whose
486 // relevant contents vary with ftype.
487 StringOutputStream stream;
489 TextWriter writer(&stream);
490 printInteractionParameters(&writer, input.ftype, input.iparams);
492 out << "Function parameters " << stream.toString();
493 out << "Parameters trigger FEP? " << (input.fep ? "true" : "false") << endl;
497 /*! \brief Utility to fill iatoms struct
499 * \param[in] ftype Function type
500 * \param[out] iatoms Pointer to iatoms struct
502 void fillIatoms(int ftype, std::vector<t_iatom>* iatoms)
504 std::unordered_map<int, std::vector<int>> ia = { { 2, { 0, 0, 1, 0, 1, 2, 0, 2, 3 } },
505 { 3, { 0, 0, 1, 2, 0, 1, 2, 3 } },
506 { 4, { 0, 0, 1, 2, 3 } },
507 { 5, { 0, 0, 1, 2, 3, 0 } } };
508 EXPECT_TRUE(ftype >= 0 && ftype < F_NRE);
509 int nral = interaction_function[ftype].nratoms;
510 for (auto& i : ia[nral])
512 iatoms->push_back(i);
516 class ListedForcesTest :
517 public ::testing::TestWithParam<std::tuple<iListInput, std::vector<gmx::RVec>, PbcType>>
522 std::vector<gmx::RVec> x_;
525 test::TestReferenceData refData_;
526 test::TestReferenceChecker checker_;
527 ListedForcesTest() : checker_(refData_.rootChecker())
529 input_ = std::get<0>(GetParam());
530 x_ = std::get<1>(GetParam());
531 pbcType_ = std::get<2>(GetParam());
533 box_[0][0] = box_[1][1] = box_[2][2] = 1.5;
534 set_pbc(&pbc_, pbcType_, box_);
535 // We need quite specific tolerances here since angle functions
536 // etc. are not very precise and reproducible.
537 test::FloatingPointTolerance tolerance(test::FloatingPointTolerance(
538 input_.ftoler, 1.0e-6, input_.dtoler, 1.0e-12, 10000, 100, false));
539 checker_.setDefaultTolerance(tolerance);
541 void testOneIfunc(test::TestReferenceChecker* checker, const std::vector<t_iatom>& iatoms, const real lambda)
543 SCOPED_TRACE(std::string("Testing PBC ") + c_pbcTypeNames[pbcType_]);
544 std::vector<int> ddgatindex = { 0, 1, 2, 3 };
545 std::vector<real> chargeA = { 1.5, -2.0, 1.5, -1.0 };
546 t_mdatoms mdatoms = { 0 };
547 mdatoms.chargeA = chargeA.data();
548 OutputQuantities output;
549 output.energy = calculateSimpleBond(
550 input_.ftype, iatoms.size(), iatoms.data(), &input_.iparams,
551 as_rvec_array(x_.data()), output.f, output.fshift, &pbc_,
552 /* const struct t_graph *g */ nullptr, lambda, &output.dvdlambda, &mdatoms,
553 /* struct t_fcdata * */ nullptr, ddgatindex.data(),
554 BondedKernelFlavor::ForcesAndVirialAndEnergy);
555 // Internal consistency test of both test input
556 // and bonded functions.
557 EXPECT_TRUE((input_.fep || (output.dvdlambda == 0.0))) << "dvdlambda was " << output.dvdlambda;
558 checkOutput(checker, output);
562 test::TestReferenceChecker thisChecker =
563 checker_.checkCompound("FunctionType", interaction_function[input_.ftype].name)
564 .checkCompound("FEP", (input_.fep ? "Yes" : "No"));
565 std::vector<t_iatom> iatoms;
566 fillIatoms(input_.ftype, &iatoms);
569 const int numLambdas = 3;
570 for (int i = 0; i < numLambdas; ++i)
572 const real lambda = i / (numLambdas - 1.0);
573 auto valueChecker = thisChecker.checkCompound("Lambda", toString(lambda));
574 testOneIfunc(&valueChecker, iatoms, lambda);
579 testOneIfunc(&thisChecker, iatoms, 0.0);
584 TEST_P(ListedForcesTest, Ifunc)
589 //! Function types for testing bonds. Add new terms at the end.
590 std::vector<iListInput> c_InputBonds = {
591 { iListInput().setHarmonic(F_BONDS, 0.15, 500.0) },
592 { iListInput(2e-6F, 1e-8).setHarmonic(F_BONDS, 0.15, 500.0, 0.17, 400.0) },
593 { iListInput(1e-4F, 1e-8).setHarmonic(F_G96BONDS, 0.15, 50.0) },
594 { iListInput().setHarmonic(F_G96BONDS, 0.15, 50.0, 0.17, 40.0) },
595 { iListInput().setCubic(0.16, 50.0, 2.0) },
596 { iListInput(2e-6F, 1e-8).setMorse(0.15, 50.0, 2.0, 0.17, 40.0, 1.6) },
597 { iListInput(2e-6F, 1e-8).setMorse(0.15, 30.0, 2.7) },
598 { iListInput().setFene(0.4, 5.0) }
601 //! Constants for Quartic Angles
602 const real cQuarticAngles[5] = { 1.1, 2.3, 4.6, 7.8, 9.2 };
604 //! Function types for testing angles. Add new terms at the end.
605 std::vector<iListInput> c_InputAngles = {
606 { iListInput(2e-3, 1e-8).setHarmonic(F_ANGLES, 100.0, 50.0) },
607 { iListInput(2e-3, 1e-8).setHarmonic(F_ANGLES, 100.15, 50.0, 95.0, 30.0) },
608 { iListInput(8e-3, 1e-8).setHarmonic(F_G96ANGLES, 100.0, 50.0) },
609 { iListInput(8e-3, 1e-8).setHarmonic(F_G96ANGLES, 100.0, 50.0, 95.0, 30.0) },
610 { iListInput().setLinearAngle(50.0, 0.4) },
611 { iListInput().setLinearAngle(50.0, 0.4, 40.0, 0.6) },
612 { iListInput(2e-6, 1e-8).setCrossBondBonds(0.8, 0.7, 45.0) },
613 { iListInput(3e-6, 1e-8).setCrossBondAngles(0.8, 0.7, 0.3, 45.0) },
614 { iListInput(2e-2, 1e-8).setUreyBradley(950.0, 46.0, 0.3, 5.0) },
615 { iListInput(2e-2, 1e-8).setUreyBradley(100.0, 45.0, 0.3, 5.0, 90.0, 47.0, 0.32, 7.0) },
616 { iListInput(2e-3, 1e-8).setQuarticAngles(87.0, cQuarticAngles) }
619 //! Constants for Ryckaert-Bellemans A
620 const real rbcA[NR_RBDIHS] = { -5.35, 13.6, 8.4, -16.7, 0.3, 12.4 };
622 //! Constants for Ryckaert-Bellemans B
623 const real rbcB[NR_RBDIHS] = { -6.35, 12.6, 8.1, -10.7, 0.9, 15.4 };
625 //! Constants for Ryckaert-Bellemans without FEP
626 const real rbc[NR_RBDIHS] = { -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 };
628 //! Function types for testing dihedrals. Add new terms at the end.
629 std::vector<iListInput> c_InputDihs = {
630 { iListInput(5e-4, 1e-8).setPDihedrals(F_PDIHS, -100.0, 10.0, 2, -80.0, 20.0) },
631 { iListInput(1e-4, 1e-8).setPDihedrals(F_PDIHS, -105.0, 15.0, 2) },
632 { iListInput(2e-4, 1e-8).setHarmonic(F_IDIHS, 100.0, 50.0) },
633 { iListInput(2e-4, 1e-8).setHarmonic(F_IDIHS, 100.15, 50.0, 95.0, 30.0) },
634 { iListInput(4e-4, 1e-8).setRbDihedrals(rbcA, rbcB) },
635 { iListInput(4e-4, 1e-8).setRbDihedrals(rbc) }
638 //! Function types for testing polarization. Add new terms at the end.
639 std::vector<iListInput> c_InputPols = {
640 { iListInput(2e-5, 1e-8).setPolarization(0.12) },
641 { iListInput(2e-3, 1e-8).setAnharmPolarization(0.0013, 0.02, 1235.6) },
642 { iListInput(1.4e-3, 1e-8).setTholePolarization(0.26, 0.07, 0.09, 1.6) },
643 { iListInput(2e-3, 1e-8).setWaterPolarization(0.001, 0.0012, 0.0016, 0.095, 0.15, 0.02) },
646 //! Function types for testing polarization. Add new terms at the end.
647 std::vector<iListInput> c_InputRestraints = {
648 { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRES, -100.0, 10.0, 2, -80.0, 20.0) },
649 { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRES, -105.0, 15.0, 2) },
650 { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -100.0, 10.0, 2, -80.0, 20.0) },
651 { iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -105.0, 15.0, 2) },
652 { iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0) },
653 { iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0, 110.0, 45.0) }
656 //! Coordinates for testing
657 std::vector<std::vector<gmx::RVec>> c_coordinatesForTests = {
658 { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 } },
659 { { 0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 } },
660 { { -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 } }
663 //! PBC values for testing
664 std::vector<PbcType> c_pbcForTests = { PbcType::No, PbcType::XY, PbcType::Xyz };
666 // Those tests give errors with the intel compiler and nothing else, so we disable them only there.
667 #ifndef __INTEL_COMPILER
668 INSTANTIATE_TEST_CASE_P(Bond,
670 ::testing::Combine(::testing::ValuesIn(c_InputBonds),
671 ::testing::ValuesIn(c_coordinatesForTests),
672 ::testing::ValuesIn(c_pbcForTests)));
674 INSTANTIATE_TEST_CASE_P(Angle,
676 ::testing::Combine(::testing::ValuesIn(c_InputAngles),
677 ::testing::ValuesIn(c_coordinatesForTests),
678 ::testing::ValuesIn(c_pbcForTests)));
680 INSTANTIATE_TEST_CASE_P(Dihedral,
682 ::testing::Combine(::testing::ValuesIn(c_InputDihs),
683 ::testing::ValuesIn(c_coordinatesForTests),
684 ::testing::ValuesIn(c_pbcForTests)));
686 INSTANTIATE_TEST_CASE_P(Polarize,
688 ::testing::Combine(::testing::ValuesIn(c_InputPols),
689 ::testing::ValuesIn(c_coordinatesForTests),
690 ::testing::ValuesIn(c_pbcForTests)));
692 INSTANTIATE_TEST_CASE_P(Restraints,
694 ::testing::Combine(::testing::ValuesIn(c_InputRestraints),
695 ::testing::ValuesIn(c_coordinatesForTests),
696 ::testing::ValuesIn(c_pbcForTests)));