Searched refs:inverseMasses (Results 1 – 8 of 8) sorted by relevance
| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/tests/ |
| H A D | shake.cpp | 92 const std::vector<real>& inverseMasses) in computeHalfOfReducedMasses() argument
102 halfOfReducedMasses.push_back(0.5 / (inverseMasses[atom_i] + inverseMasses[atom_j])); in computeHalfOfReducedMasses()
154 const std::vector<real>& inverseMasses, in runTest() argument
160 assert(numAtoms == inverseMasses.size()); in runTest()
200 halfOfReducedMasses, omega_, inverseMasses.data(), distanceSquaredTolerances, in runTest()
254 std::vector<real> inverseMasses(inverseMassesDatabase_.begin(), in TEST_F() local
258 runTest(numAtoms, numConstraints, iatom, constrainedDistances, inverseMasses, positions); in TEST_F()
279 std::vector<real> inverseMasses(inverseMassesDatabase_.begin(), in TEST_F() local
283 runTest(numAtoms, numConstraints, iatom, constrainedDistances, inverseMasses, positions); in TEST_F()
304 std::vector<real> inverseMasses(inverseMassesDatabase_.begin(), in TEST_F() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | leapfrog_gpu.cu | 316 const real* inverseMasses, in set() argument
327 copyToDeviceBuffer(&d_inverseMasses_, (float*)inverseMasses, 0, numAtoms_, deviceStream_, in set()
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| H A D | leapfrog_gpu_sycl.cpp | 278 const real* inverseMasses, in set() argument
287 copyToDeviceBuffer(&d_inverseMasses_, inverseMasses, 0, numAtoms_, deviceStream_, in set()
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| H A D | leapfrog_gpu.h | 148 const real* inverseMasses,
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| H A D | constr.cpp | 116 real* inverseMasses,
910 real* inverseMasses, in setConstraints() argument
918 inverseMasses_ = inverseMasses; in setConstraints()
967 real* inverseMasses, in setConstraints() argument
972 impl_->setConstraints(top, numAtoms, numHomeAtoms, masses, inverseMasses, hasMassPerturbedAtoms, in setConstraints()
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| H A D | settle.h | 127 const real* inverseMasses);
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| H A D | constr.h | 139 real* inverseMasses,
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| H A D | settle.cpp | 203 const real* inverseMasses) in setConstraints() argument
225 masses[firstO], masses[firstH], inverseMasses[firstO], inverseMasses[firstH], in setConstraints()
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