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2adf5211e6
* Add many new c++ catch2 performance benchmarks. * inline splitmix64 from boost, splitmix64 is not always available in boost. fun fact, this version is ~twice as fast * reduce intensity of memory pressure test, target 200MB usage. * new bench compound; accept suggestion from code review * bench MolToCXSmiles * Update Code/Bench/stereo.cpp * impl first part of the suggestions from code reveiw * impl second part of the suggestions from code reveiw
54 lines
2.0 KiB
C++
54 lines
2.0 KiB
C++
#pragma once
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#include <cstdint>
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#include <limits>
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#include <vector>
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#include <GraphMol/ROMol.h>
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namespace bench_common {
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constexpr const char *SAMPLES[] = {
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// highly fused/bridged ring system
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"O=C1N2[C@H]3N4CN5C(=O)N6C7C5N(C2)C(=O)N7CN2C(=O)N5CN1[C@@H]3N(CN1C5C2N(C1=O)C6)C4=O",
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// multiple stereo groups
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"OC[C@]12[C@](O)(CC[C@H]3[C@]4(O)[C@@](C)([C@@H](C5COC(=O)C5)CC4)C[C@@H](O)[C@H]13)C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C[C@H]2O",
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// randomly selected
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"C[C@H](NS(/C=C/c1ccccc1)(=O)=O)C(OCC(N1CCC(C)CC1)=O)=O",
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"COc1ccc(-n2cc(CNC(C)c3ncncc3)c(-c3cc(F)ccc3)n2)cc1",
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"O=C1N=C([n+]2ccccc2)/C(=C/[O-])N1c1ccccc1",
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"c1csc(CNC(=O)C2CCC(CNS(c3ccccc3)(=O)=O)CC2)c1",
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"CC1=C2C(c3ccc(C)cc3)C3=C(N=C2NN1)CC(C)(C)CC3=O",
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"NC(N)=NN/C=C1\\C=CC=C([N+]([O-])=O)C1=O",
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"CCc1c2c(oc(=O)c1)c(CN1CCN(C)CC1)c(O)c(Cl)c2",
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"COc1ccc(C2CC(C(F)(F)F)N3NC=C(C(Nc4c(C)n(C)n(-c5ccccc5)c4=O)=O)C3=N2)cc1",
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"Cc1ccc(CC(=O)O/N=C(\\N)Cc2ccc([N+]([O-])=O)cc2)cc1",
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"Br.COc1ccc(/N=C/C=C2/OC(C)(C)OC(c3ccccc3)=C2)cc1",
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};
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std::vector<RDKit::ROMol> load_samples();
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constexpr uint64_t nth_random(uint64_t n) noexcept {
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// https://xoshiro.di.unimi.it/splitmix64.c
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// inlined here becuse <boost/random/splitmix64.hpp> is not always available
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std::uint64_t seed = 1;
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std::uint64_t z = seed + (n + 1) * 0x9E3779B97F4A7C15;
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z = (z ^ (z >> 30)) * 0xBF58476D1CE4E5B9;
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z = (z ^ (z >> 27)) * 0x94D049BB133111EB;
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return z ^ (z >> 31);
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}
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static_assert(0x910a2dec89025cc1 == nth_random(0));
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static_assert(0xbeeb8da1658eec67 == nth_random(1));
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static_assert(0xf893a2eefb32555e == nth_random(2));
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static_assert(0x71c18690ee42c90b == nth_random(3));
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static_assert(0x71bb54d8d101b5b9 == nth_random(4));
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static_assert(0x7760003b54a685ae == nth_random(1000));
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static_assert(0x28a1928f0674d152 == nth_random(1000000000000));
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static_assert(0x5692161d100b05e5 ==
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nth_random(std::numeric_limits<uint64_t>::max()));
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} // namespace bench_common
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