mlmm-toolkit 0.2.2.dev0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- hessian_ff/__init__.py +50 -0
- hessian_ff/analytical_hessian.py +609 -0
- hessian_ff/constants.py +46 -0
- hessian_ff/forcefield.py +339 -0
- hessian_ff/loaders.py +608 -0
- hessian_ff/native/Makefile +8 -0
- hessian_ff/native/__init__.py +28 -0
- hessian_ff/native/analytical_hessian.py +88 -0
- hessian_ff/native/analytical_hessian_ext.cpp +258 -0
- hessian_ff/native/bonded.py +82 -0
- hessian_ff/native/bonded_ext.cpp +640 -0
- hessian_ff/native/loader.py +349 -0
- hessian_ff/native/nonbonded.py +118 -0
- hessian_ff/native/nonbonded_ext.cpp +1150 -0
- hessian_ff/prmtop_parmed.py +23 -0
- hessian_ff/system.py +107 -0
- hessian_ff/terms/__init__.py +14 -0
- hessian_ff/terms/angle.py +73 -0
- hessian_ff/terms/bond.py +44 -0
- hessian_ff/terms/cmap.py +406 -0
- hessian_ff/terms/dihedral.py +141 -0
- hessian_ff/terms/nonbonded.py +209 -0
- hessian_ff/tests/__init__.py +0 -0
- hessian_ff/tests/conftest.py +75 -0
- hessian_ff/tests/data/small/complex.parm7 +1346 -0
- hessian_ff/tests/data/small/complex.pdb +125 -0
- hessian_ff/tests/data/small/complex.rst7 +63 -0
- hessian_ff/tests/test_coords_input.py +44 -0
- hessian_ff/tests/test_energy_force.py +49 -0
- hessian_ff/tests/test_hessian.py +137 -0
- hessian_ff/tests/test_smoke.py +18 -0
- hessian_ff/tests/test_validation.py +40 -0
- hessian_ff/workflows.py +889 -0
- mlmm/__init__.py +36 -0
- mlmm/__main__.py +7 -0
- mlmm/_version.py +34 -0
- mlmm/add_elem_info.py +374 -0
- mlmm/advanced_help.py +91 -0
- mlmm/align_freeze_atoms.py +601 -0
- mlmm/all.py +3535 -0
- mlmm/bond_changes.py +231 -0
- mlmm/bool_compat.py +223 -0
- mlmm/cli.py +574 -0
- mlmm/cli_utils.py +166 -0
- mlmm/default_group.py +337 -0
- mlmm/defaults.py +467 -0
- mlmm/define_layer.py +526 -0
- mlmm/dft.py +1041 -0
- mlmm/energy_diagram.py +253 -0
- mlmm/extract.py +2213 -0
- mlmm/fix_altloc.py +464 -0
- mlmm/freq.py +1406 -0
- mlmm/harmonic_constraints.py +140 -0
- mlmm/hessian_cache.py +44 -0
- mlmm/hessian_calc.py +174 -0
- mlmm/irc.py +638 -0
- mlmm/mlmm_calc.py +2262 -0
- mlmm/mm_parm.py +945 -0
- mlmm/oniom_export.py +1983 -0
- mlmm/oniom_import.py +457 -0
- mlmm/opt.py +1742 -0
- mlmm/path_opt.py +1353 -0
- mlmm/path_search.py +2299 -0
- mlmm/preflight.py +88 -0
- mlmm/py.typed +1 -0
- mlmm/pysis_runner.py +45 -0
- mlmm/scan.py +1047 -0
- mlmm/scan2d.py +1226 -0
- mlmm/scan3d.py +1265 -0
- mlmm/scan_common.py +184 -0
- mlmm/summary_log.py +736 -0
- mlmm/trj2fig.py +448 -0
- mlmm/tsopt.py +2871 -0
- mlmm/utils.py +2309 -0
- mlmm/xtb_embedcharge_correction.py +475 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/METADATA +1159 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/RECORD +372 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/WHEEL +5 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/entry_points.txt +2 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/licenses/LICENSE +674 -0
- mlmm_toolkit-0.2.2.dev0.dist-info/top_level.txt +4 -0
- pysisyphus/Geometry.py +1667 -0
- pysisyphus/LICENSE +674 -0
- pysisyphus/TableFormatter.py +63 -0
- pysisyphus/TablePrinter.py +74 -0
- pysisyphus/__init__.py +12 -0
- pysisyphus/calculators/AFIR.py +452 -0
- pysisyphus/calculators/AnaPot.py +20 -0
- pysisyphus/calculators/AnaPot2.py +48 -0
- pysisyphus/calculators/AnaPot3.py +12 -0
- pysisyphus/calculators/AnaPot4.py +20 -0
- pysisyphus/calculators/AnaPotBase.py +337 -0
- pysisyphus/calculators/AnaPotCBM.py +25 -0
- pysisyphus/calculators/AtomAtomTransTorque.py +154 -0
- pysisyphus/calculators/CFOUR.py +250 -0
- pysisyphus/calculators/Calculator.py +844 -0
- pysisyphus/calculators/CerjanMiller.py +24 -0
- pysisyphus/calculators/Composite.py +123 -0
- pysisyphus/calculators/ConicalIntersection.py +171 -0
- pysisyphus/calculators/DFTBp.py +430 -0
- pysisyphus/calculators/DFTD3.py +66 -0
- pysisyphus/calculators/DFTD4.py +84 -0
- pysisyphus/calculators/Dalton.py +61 -0
- pysisyphus/calculators/Dimer.py +681 -0
- pysisyphus/calculators/Dummy.py +20 -0
- pysisyphus/calculators/EGO.py +76 -0
- pysisyphus/calculators/EnergyMin.py +224 -0
- pysisyphus/calculators/ExternalPotential.py +264 -0
- pysisyphus/calculators/FakeASE.py +35 -0
- pysisyphus/calculators/FourWellAnaPot.py +28 -0
- pysisyphus/calculators/FreeEndNEBPot.py +39 -0
- pysisyphus/calculators/Gaussian09.py +18 -0
- pysisyphus/calculators/Gaussian16.py +726 -0
- pysisyphus/calculators/HardSphere.py +159 -0
- pysisyphus/calculators/IDPPCalculator.py +49 -0
- pysisyphus/calculators/IPIClient.py +133 -0
- pysisyphus/calculators/IPIServer.py +234 -0
- pysisyphus/calculators/LEPSBase.py +24 -0
- pysisyphus/calculators/LEPSExpr.py +139 -0
- pysisyphus/calculators/LennardJones.py +80 -0
- pysisyphus/calculators/MOPAC.py +219 -0
- pysisyphus/calculators/MullerBrownSympyPot.py +51 -0
- pysisyphus/calculators/MultiCalc.py +85 -0
- pysisyphus/calculators/NFK.py +45 -0
- pysisyphus/calculators/OBabel.py +87 -0
- pysisyphus/calculators/ONIOMv2.py +1129 -0
- pysisyphus/calculators/ORCA.py +893 -0
- pysisyphus/calculators/ORCA5.py +6 -0
- pysisyphus/calculators/OpenMM.py +88 -0
- pysisyphus/calculators/OpenMolcas.py +281 -0
- pysisyphus/calculators/OverlapCalculator.py +908 -0
- pysisyphus/calculators/Psi4.py +218 -0
- pysisyphus/calculators/PyPsi4.py +37 -0
- pysisyphus/calculators/PySCF.py +341 -0
- pysisyphus/calculators/PyXTB.py +73 -0
- pysisyphus/calculators/QCEngine.py +106 -0
- pysisyphus/calculators/Rastrigin.py +22 -0
- pysisyphus/calculators/Remote.py +76 -0
- pysisyphus/calculators/Rosenbrock.py +15 -0
- pysisyphus/calculators/SocketCalc.py +97 -0
- pysisyphus/calculators/TIP3P.py +111 -0
- pysisyphus/calculators/TransTorque.py +161 -0
- pysisyphus/calculators/Turbomole.py +965 -0
- pysisyphus/calculators/VRIPot.py +37 -0
- pysisyphus/calculators/WFOWrapper.py +333 -0
- pysisyphus/calculators/WFOWrapper2.py +341 -0
- pysisyphus/calculators/XTB.py +418 -0
- pysisyphus/calculators/__init__.py +81 -0
- pysisyphus/calculators/cosmo_data.py +139 -0
- pysisyphus/calculators/parser.py +150 -0
- pysisyphus/color.py +19 -0
- pysisyphus/config.py +133 -0
- pysisyphus/constants.py +65 -0
- pysisyphus/cos/AdaptiveNEB.py +230 -0
- pysisyphus/cos/ChainOfStates.py +725 -0
- pysisyphus/cos/FreeEndNEB.py +25 -0
- pysisyphus/cos/FreezingString.py +103 -0
- pysisyphus/cos/GrowingChainOfStates.py +71 -0
- pysisyphus/cos/GrowingNT.py +309 -0
- pysisyphus/cos/GrowingString.py +508 -0
- pysisyphus/cos/NEB.py +189 -0
- pysisyphus/cos/SimpleZTS.py +64 -0
- pysisyphus/cos/__init__.py +22 -0
- pysisyphus/cos/stiffness.py +199 -0
- pysisyphus/drivers/__init__.py +17 -0
- pysisyphus/drivers/afir.py +855 -0
- pysisyphus/drivers/barriers.py +271 -0
- pysisyphus/drivers/birkholz.py +138 -0
- pysisyphus/drivers/cluster.py +318 -0
- pysisyphus/drivers/diabatization.py +133 -0
- pysisyphus/drivers/merge.py +368 -0
- pysisyphus/drivers/merge_mol2.py +322 -0
- pysisyphus/drivers/opt.py +375 -0
- pysisyphus/drivers/perf.py +91 -0
- pysisyphus/drivers/pka.py +52 -0
- pysisyphus/drivers/precon_pos_rot.py +669 -0
- pysisyphus/drivers/rates.py +480 -0
- pysisyphus/drivers/replace.py +219 -0
- pysisyphus/drivers/scan.py +212 -0
- pysisyphus/drivers/spectrum.py +166 -0
- pysisyphus/drivers/thermo.py +31 -0
- pysisyphus/dynamics/Gaussian.py +103 -0
- pysisyphus/dynamics/__init__.py +20 -0
- pysisyphus/dynamics/colvars.py +136 -0
- pysisyphus/dynamics/driver.py +297 -0
- pysisyphus/dynamics/helpers.py +256 -0
- pysisyphus/dynamics/lincs.py +105 -0
- pysisyphus/dynamics/mdp.py +364 -0
- pysisyphus/dynamics/rattle.py +121 -0
- pysisyphus/dynamics/thermostats.py +128 -0
- pysisyphus/dynamics/wigner.py +266 -0
- pysisyphus/elem_data.py +3473 -0
- pysisyphus/exceptions.py +2 -0
- pysisyphus/filtertrj.py +69 -0
- pysisyphus/helpers.py +623 -0
- pysisyphus/helpers_pure.py +649 -0
- pysisyphus/init_logging.py +50 -0
- pysisyphus/intcoords/Bend.py +69 -0
- pysisyphus/intcoords/Bend2.py +25 -0
- pysisyphus/intcoords/BondedFragment.py +32 -0
- pysisyphus/intcoords/Cartesian.py +41 -0
- pysisyphus/intcoords/CartesianCoords.py +140 -0
- pysisyphus/intcoords/Coords.py +56 -0
- pysisyphus/intcoords/DLC.py +197 -0
- pysisyphus/intcoords/DistanceFunction.py +34 -0
- pysisyphus/intcoords/DummyImproper.py +70 -0
- pysisyphus/intcoords/DummyTorsion.py +72 -0
- pysisyphus/intcoords/LinearBend.py +105 -0
- pysisyphus/intcoords/LinearDisplacement.py +80 -0
- pysisyphus/intcoords/OutOfPlane.py +59 -0
- pysisyphus/intcoords/PrimTypes.py +286 -0
- pysisyphus/intcoords/Primitive.py +137 -0
- pysisyphus/intcoords/RedundantCoords.py +659 -0
- pysisyphus/intcoords/RobustTorsion.py +59 -0
- pysisyphus/intcoords/Rotation.py +147 -0
- pysisyphus/intcoords/Stretch.py +31 -0
- pysisyphus/intcoords/Torsion.py +101 -0
- pysisyphus/intcoords/Torsion2.py +25 -0
- pysisyphus/intcoords/Translation.py +45 -0
- pysisyphus/intcoords/__init__.py +61 -0
- pysisyphus/intcoords/augment_bonds.py +126 -0
- pysisyphus/intcoords/derivatives.py +10512 -0
- pysisyphus/intcoords/eval.py +80 -0
- pysisyphus/intcoords/exceptions.py +37 -0
- pysisyphus/intcoords/findiffs.py +48 -0
- pysisyphus/intcoords/generate_derivatives.py +414 -0
- pysisyphus/intcoords/helpers.py +235 -0
- pysisyphus/intcoords/logging_conf.py +10 -0
- pysisyphus/intcoords/mp_derivatives.py +10836 -0
- pysisyphus/intcoords/setup.py +962 -0
- pysisyphus/intcoords/setup_fast.py +176 -0
- pysisyphus/intcoords/update.py +272 -0
- pysisyphus/intcoords/valid.py +89 -0
- pysisyphus/interpolate/Geodesic.py +93 -0
- pysisyphus/interpolate/IDPP.py +55 -0
- pysisyphus/interpolate/Interpolator.py +116 -0
- pysisyphus/interpolate/LST.py +70 -0
- pysisyphus/interpolate/Redund.py +152 -0
- pysisyphus/interpolate/__init__.py +9 -0
- pysisyphus/interpolate/helpers.py +34 -0
- pysisyphus/io/__init__.py +22 -0
- pysisyphus/io/aomix.py +178 -0
- pysisyphus/io/cjson.py +24 -0
- pysisyphus/io/crd.py +101 -0
- pysisyphus/io/cube.py +220 -0
- pysisyphus/io/fchk.py +184 -0
- pysisyphus/io/hdf5.py +49 -0
- pysisyphus/io/hessian.py +72 -0
- pysisyphus/io/mol2.py +146 -0
- pysisyphus/io/molden.py +293 -0
- pysisyphus/io/orca.py +189 -0
- pysisyphus/io/pdb.py +269 -0
- pysisyphus/io/psf.py +79 -0
- pysisyphus/io/pubchem.py +31 -0
- pysisyphus/io/qcschema.py +34 -0
- pysisyphus/io/sdf.py +29 -0
- pysisyphus/io/xyz.py +61 -0
- pysisyphus/io/zmat.py +175 -0
- pysisyphus/irc/DWI.py +108 -0
- pysisyphus/irc/DampedVelocityVerlet.py +134 -0
- pysisyphus/irc/Euler.py +22 -0
- pysisyphus/irc/EulerPC.py +345 -0
- pysisyphus/irc/GonzalezSchlegel.py +187 -0
- pysisyphus/irc/IMKMod.py +164 -0
- pysisyphus/irc/IRC.py +878 -0
- pysisyphus/irc/IRCDummy.py +10 -0
- pysisyphus/irc/Instanton.py +307 -0
- pysisyphus/irc/LQA.py +53 -0
- pysisyphus/irc/ModeKill.py +136 -0
- pysisyphus/irc/ParamPlot.py +53 -0
- pysisyphus/irc/RK4.py +36 -0
- pysisyphus/irc/__init__.py +31 -0
- pysisyphus/irc/initial_displ.py +219 -0
- pysisyphus/linalg.py +411 -0
- pysisyphus/line_searches/Backtracking.py +88 -0
- pysisyphus/line_searches/HagerZhang.py +184 -0
- pysisyphus/line_searches/LineSearch.py +232 -0
- pysisyphus/line_searches/StrongWolfe.py +108 -0
- pysisyphus/line_searches/__init__.py +9 -0
- pysisyphus/line_searches/interpol.py +15 -0
- pysisyphus/modefollow/NormalMode.py +40 -0
- pysisyphus/modefollow/__init__.py +10 -0
- pysisyphus/modefollow/davidson.py +199 -0
- pysisyphus/modefollow/lanczos.py +95 -0
- pysisyphus/optimizers/BFGS.py +99 -0
- pysisyphus/optimizers/BacktrackingOptimizer.py +113 -0
- pysisyphus/optimizers/ConjugateGradient.py +98 -0
- pysisyphus/optimizers/CubicNewton.py +75 -0
- pysisyphus/optimizers/FIRE.py +113 -0
- pysisyphus/optimizers/HessianOptimizer.py +1176 -0
- pysisyphus/optimizers/LBFGS.py +228 -0
- pysisyphus/optimizers/LayerOpt.py +411 -0
- pysisyphus/optimizers/MicroOptimizer.py +169 -0
- pysisyphus/optimizers/NCOptimizer.py +90 -0
- pysisyphus/optimizers/Optimizer.py +1084 -0
- pysisyphus/optimizers/PreconLBFGS.py +260 -0
- pysisyphus/optimizers/PreconSteepestDescent.py +7 -0
- pysisyphus/optimizers/QuickMin.py +74 -0
- pysisyphus/optimizers/RFOptimizer.py +181 -0
- pysisyphus/optimizers/RSA.py +99 -0
- pysisyphus/optimizers/StabilizedQNMethod.py +248 -0
- pysisyphus/optimizers/SteepestDescent.py +23 -0
- pysisyphus/optimizers/StringOptimizer.py +173 -0
- pysisyphus/optimizers/__init__.py +41 -0
- pysisyphus/optimizers/closures.py +301 -0
- pysisyphus/optimizers/cls_map.py +58 -0
- pysisyphus/optimizers/exceptions.py +6 -0
- pysisyphus/optimizers/gdiis.py +280 -0
- pysisyphus/optimizers/guess_hessians.py +311 -0
- pysisyphus/optimizers/hessian_updates.py +355 -0
- pysisyphus/optimizers/poly_fit.py +285 -0
- pysisyphus/optimizers/precon.py +153 -0
- pysisyphus/optimizers/restrict_step.py +24 -0
- pysisyphus/pack.py +172 -0
- pysisyphus/peakdetect.py +948 -0
- pysisyphus/plot.py +1031 -0
- pysisyphus/run.py +2106 -0
- pysisyphus/socket_helper.py +74 -0
- pysisyphus/stocastic/FragmentKick.py +132 -0
- pysisyphus/stocastic/Kick.py +81 -0
- pysisyphus/stocastic/Pipeline.py +303 -0
- pysisyphus/stocastic/__init__.py +21 -0
- pysisyphus/stocastic/align.py +127 -0
- pysisyphus/testing.py +96 -0
- pysisyphus/thermo.py +156 -0
- pysisyphus/trj.py +824 -0
- pysisyphus/tsoptimizers/RSIRFOptimizer.py +56 -0
- pysisyphus/tsoptimizers/RSPRFOptimizer.py +182 -0
- pysisyphus/tsoptimizers/TRIM.py +59 -0
- pysisyphus/tsoptimizers/TSHessianOptimizer.py +463 -0
- pysisyphus/tsoptimizers/__init__.py +23 -0
- pysisyphus/wavefunction/Basis.py +239 -0
- pysisyphus/wavefunction/DIIS.py +76 -0
- pysisyphus/wavefunction/__init__.py +25 -0
- pysisyphus/wavefunction/build_ext.py +42 -0
- pysisyphus/wavefunction/cart2sph.py +190 -0
- pysisyphus/wavefunction/diabatization.py +304 -0
- pysisyphus/wavefunction/excited_states.py +435 -0
- pysisyphus/wavefunction/gen_ints.py +1811 -0
- pysisyphus/wavefunction/helpers.py +104 -0
- pysisyphus/wavefunction/ints/__init__.py +0 -0
- pysisyphus/wavefunction/ints/boys.py +193 -0
- pysisyphus/wavefunction/ints/boys_table_N_64_xasym_27.1_step_0.01.npy +0 -0
- pysisyphus/wavefunction/ints/cart_gto3d.py +176 -0
- pysisyphus/wavefunction/ints/coulomb3d.py +25928 -0
- pysisyphus/wavefunction/ints/diag_quadrupole3d.py +10036 -0
- pysisyphus/wavefunction/ints/dipole3d.py +8762 -0
- pysisyphus/wavefunction/ints/int2c2e3d.py +7198 -0
- pysisyphus/wavefunction/ints/int3c2e3d_sph.py +65040 -0
- pysisyphus/wavefunction/ints/kinetic3d.py +8240 -0
- pysisyphus/wavefunction/ints/ovlp3d.py +3777 -0
- pysisyphus/wavefunction/ints/quadrupole3d.py +15054 -0
- pysisyphus/wavefunction/ints/self_ovlp3d.py +198 -0
- pysisyphus/wavefunction/localization.py +458 -0
- pysisyphus/wavefunction/multipole.py +159 -0
- pysisyphus/wavefunction/normalization.py +36 -0
- pysisyphus/wavefunction/pop_analysis.py +134 -0
- pysisyphus/wavefunction/shells.py +1171 -0
- pysisyphus/wavefunction/wavefunction.py +504 -0
- pysisyphus/wrapper/__init__.py +11 -0
- pysisyphus/wrapper/exceptions.py +2 -0
- pysisyphus/wrapper/jmol.py +120 -0
- pysisyphus/wrapper/mwfn.py +169 -0
- pysisyphus/wrapper/packmol.py +71 -0
- pysisyphus/xyzloader.py +168 -0
- pysisyphus/yaml_mods.py +45 -0
- thermoanalysis/LICENSE +674 -0
- thermoanalysis/QCData.py +244 -0
- thermoanalysis/__init__.py +0 -0
- thermoanalysis/config.py +3 -0
- thermoanalysis/constants.py +20 -0
- thermoanalysis/thermo.py +1011 -0
pysisyphus/peakdetect.py
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# Copyright (C) 2016 Sixten Bergman
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# You can redistribute it and/or modify it under the terms of the Do What The
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# Fuck You Want To Public License, Version 2, as published by Sam Hocevar. See
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# note that the function peakdetect is derived from code which was released to
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# public domain see: http://billauer.co.il/peakdet.html
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+
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# They seem to have changed it at one point
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+
try:
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from scipy import fft, ifft
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25
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+
except ImportError:
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+
from scipy.fft import fft, ifft
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+
from scipy.optimize import curve_fit
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+
from scipy.signal import cspline1d_eval, cspline1d
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+
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30
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+
__all__ = [
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+
"peakdetect",
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32
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+
"peakdetect_fft",
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33
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+
"peakdetect_parabola",
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34
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+
"peakdetect_sine",
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35
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+
"peakdetect_sine_locked",
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"peakdetect_spline",
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+
"peakdetect_zero_crossing",
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+
"zero_crossings",
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"zero_crossings_sine_fit",
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+
]
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+
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42
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+
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43
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+
def _datacheck_peakdetect(x_axis, y_axis):
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+
if x_axis is None:
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+
x_axis = range(len(y_axis))
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+
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47
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+
if len(y_axis) != len(x_axis):
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raise ValueError("Input vectors y_axis and x_axis must have same length")
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+
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+
# needs to be a numpy array
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+
y_axis = np.array(y_axis)
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x_axis = np.array(x_axis)
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+
return x_axis, y_axis
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+
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+
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+
def _pad(fft_data, pad_len):
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"""
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+
Pads fft data to interpolate in time domain
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+
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+
keyword arguments:
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fft_data -- the fft
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pad_len -- By how many times the time resolution should be increased by
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63
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+
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+
return: padded list
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+
"""
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+
l = len(fft_data)
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+
n = _n(l * pad_len)
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68
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+
fft_data = list(fft_data)
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69
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+
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70
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+
return fft_data[: l // 2] + [0] * (2**n - l) + fft_data[l // 2 :]
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71
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+
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72
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+
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73
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+
def _n(x):
|
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+
"""
|
|
75
|
+
Find the smallest value for n, which fulfils 2**n >= x
|
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76
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+
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|
77
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+
keyword arguments:
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78
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+
x -- the value, which 2**n must surpass
|
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79
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+
|
|
80
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+
return: the integer n
|
|
81
|
+
"""
|
|
82
|
+
return int(log(x) / log(2)) + 1
|
|
83
|
+
|
|
84
|
+
|
|
85
|
+
def _peakdetect_parabola_fitter(raw_peaks, x_axis, y_axis, points):
|
|
86
|
+
"""
|
|
87
|
+
Performs the actual parabola fitting for the peakdetect_parabola function.
|
|
88
|
+
|
|
89
|
+
keyword arguments:
|
|
90
|
+
raw_peaks -- A list of either the maxima or the minima peaks, as given
|
|
91
|
+
by the peakdetect functions, with index used as x-axis
|
|
92
|
+
|
|
93
|
+
x_axis -- A numpy array of all the x values
|
|
94
|
+
|
|
95
|
+
y_axis -- A numpy array of all the y values
|
|
96
|
+
|
|
97
|
+
points -- How many points around the peak should be used during curve
|
|
98
|
+
fitting, must be odd.
|
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99
|
+
|
|
100
|
+
|
|
101
|
+
return: A list giving all the peaks and the fitted waveform, format:
|
|
102
|
+
[[x, y, [fitted_x, fitted_y]]]
|
|
103
|
+
|
|
104
|
+
"""
|
|
105
|
+
func = lambda x, a, tau, c: a * ((x - tau) ** 2) + c
|
|
106
|
+
fitted_peaks = []
|
|
107
|
+
distance = abs(x_axis[raw_peaks[1][0]] - x_axis[raw_peaks[0][0]]) / 4
|
|
108
|
+
for peak in raw_peaks:
|
|
109
|
+
index = peak[0]
|
|
110
|
+
x_data = x_axis[index - points // 2 : index + points // 2 + 1]
|
|
111
|
+
y_data = y_axis[index - points // 2 : index + points // 2 + 1]
|
|
112
|
+
# get a first approximation of tau (peak position in time)
|
|
113
|
+
tau = x_axis[index]
|
|
114
|
+
# get a first approximation of peak amplitude
|
|
115
|
+
c = peak[1]
|
|
116
|
+
a = np.sign(c) * (-1) * (np.sqrt(abs(c)) / distance) ** 2
|
|
117
|
+
"""Derived from ABC formula to result in a solution where A=(rot(c)/t)**2"""
|
|
118
|
+
|
|
119
|
+
# build list of approximations
|
|
120
|
+
|
|
121
|
+
p0 = (a, tau, c)
|
|
122
|
+
popt, pcov = curve_fit(func, x_data, y_data, p0)
|
|
123
|
+
# retrieve tau and c i.e x and y value of peak
|
|
124
|
+
x, y = popt[1:3]
|
|
125
|
+
|
|
126
|
+
# create a high resolution data set for the fitted waveform
|
|
127
|
+
x2 = np.linspace(x_data[0], x_data[-1], points * 10)
|
|
128
|
+
y2 = func(x2, *popt)
|
|
129
|
+
|
|
130
|
+
fitted_peaks.append([x, y, [x2, y2]])
|
|
131
|
+
|
|
132
|
+
return fitted_peaks
|
|
133
|
+
|
|
134
|
+
|
|
135
|
+
def peakdetect_parabole(*args, **kwargs):
|
|
136
|
+
"""
|
|
137
|
+
Misspelling of peakdetect_parabola
|
|
138
|
+
function is deprecated please use peakdetect_parabola
|
|
139
|
+
"""
|
|
140
|
+
logging.warn(
|
|
141
|
+
"peakdetect_parabole is deprecated due to misspelling use: peakdetect_parabola"
|
|
142
|
+
)
|
|
143
|
+
|
|
144
|
+
return peakdetect_parabola(*args, **kwargs)
|
|
145
|
+
|
|
146
|
+
|
|
147
|
+
def peakdetect(y_axis, x_axis=None, lookahead=200, delta=0):
|
|
148
|
+
"""
|
|
149
|
+
Converted from/based on a MATLAB script at:
|
|
150
|
+
http://billauer.co.il/peakdet.html
|
|
151
|
+
|
|
152
|
+
function for detecting local maxima and minima in a signal.
|
|
153
|
+
Discovers peaks by searching for values which are surrounded by lower
|
|
154
|
+
or larger values for maxima and minima respectively
|
|
155
|
+
|
|
156
|
+
keyword arguments:
|
|
157
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
158
|
+
|
|
159
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
160
|
+
in the return to specify the position of the peaks. If omitted an
|
|
161
|
+
index of the y_axis is used.
|
|
162
|
+
(default: None)
|
|
163
|
+
|
|
164
|
+
lookahead -- distance to look ahead from a peak candidate to determine if
|
|
165
|
+
it is the actual peak
|
|
166
|
+
(default: 200)
|
|
167
|
+
'(samples / period) / f' where '4 >= f >= 1.25' might be a good value
|
|
168
|
+
|
|
169
|
+
delta -- this specifies a minimum difference between a peak and
|
|
170
|
+
the following points, before a peak may be considered a peak. Useful
|
|
171
|
+
to hinder the function from picking up false peaks towards to end of
|
|
172
|
+
the signal. To work well delta should be set to delta >= RMSnoise * 5.
|
|
173
|
+
(default: 0)
|
|
174
|
+
When omitted delta function causes a 20% decrease in speed.
|
|
175
|
+
When used Correctly it can double the speed of the function
|
|
176
|
+
|
|
177
|
+
|
|
178
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
179
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
180
|
+
of: (position, peak_value)
|
|
181
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
182
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
183
|
+
x, y = zip(*max_peaks)
|
|
184
|
+
"""
|
|
185
|
+
max_peaks = []
|
|
186
|
+
min_peaks = []
|
|
187
|
+
dump = [] # Used to pop the first hit which almost always is false
|
|
188
|
+
|
|
189
|
+
# check input data
|
|
190
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
191
|
+
# store data length for later use
|
|
192
|
+
length = len(y_axis)
|
|
193
|
+
|
|
194
|
+
# perform some checks
|
|
195
|
+
if lookahead < 1:
|
|
196
|
+
raise ValueError("Lookahead must be '1' or above in value")
|
|
197
|
+
if not (np.isscalar(delta) and delta >= 0):
|
|
198
|
+
raise ValueError("delta must be a positive number")
|
|
199
|
+
|
|
200
|
+
# maxima and minima candidates are temporarily stored in
|
|
201
|
+
# mx and mn respectively
|
|
202
|
+
mn, mx = np.inf, -np.inf
|
|
203
|
+
|
|
204
|
+
# Only detect peak if there is 'lookahead' amount of points after it
|
|
205
|
+
for index, (x, y) in enumerate(zip(x_axis[:-lookahead], y_axis[:-lookahead])):
|
|
206
|
+
if y > mx:
|
|
207
|
+
mx = y
|
|
208
|
+
mxpos = x
|
|
209
|
+
if y < mn:
|
|
210
|
+
mn = y
|
|
211
|
+
mnpos = x
|
|
212
|
+
|
|
213
|
+
####look for max####
|
|
214
|
+
if y < mx - delta and mx != np.inf:
|
|
215
|
+
# Maxima peak candidate found
|
|
216
|
+
# look ahead in signal to ensure that this is a peak and not jitter
|
|
217
|
+
if y_axis[index : index + lookahead].max() < mx:
|
|
218
|
+
max_peaks.append([mxpos, mx])
|
|
219
|
+
dump.append(True)
|
|
220
|
+
# set algorithm to only find minima now
|
|
221
|
+
mx = np.inf
|
|
222
|
+
mn = np.inf
|
|
223
|
+
if index + lookahead >= length:
|
|
224
|
+
# end is within lookahead no more peaks can be found
|
|
225
|
+
break
|
|
226
|
+
continue
|
|
227
|
+
# else: #slows shit down this does
|
|
228
|
+
# mx = ahead
|
|
229
|
+
# mxpos = x_axis[np.where(y_axis[index:index+lookahead]==mx)]
|
|
230
|
+
|
|
231
|
+
####look for min####
|
|
232
|
+
if y > mn + delta and mn != -np.inf:
|
|
233
|
+
# Minima peak candidate found
|
|
234
|
+
# look ahead in signal to ensure that this is a peak and not jitter
|
|
235
|
+
if y_axis[index : index + lookahead].min() > mn:
|
|
236
|
+
min_peaks.append([mnpos, mn])
|
|
237
|
+
dump.append(False)
|
|
238
|
+
# set algorithm to only find maxima now
|
|
239
|
+
mn = -np.inf
|
|
240
|
+
mx = -np.inf
|
|
241
|
+
if index + lookahead >= length:
|
|
242
|
+
# end is within lookahead no more peaks can be found
|
|
243
|
+
break
|
|
244
|
+
# else: #slows shit down this does
|
|
245
|
+
# mn = ahead
|
|
246
|
+
# mnpos = x_axis[np.where(y_axis[index:index+lookahead]==mn)]
|
|
247
|
+
|
|
248
|
+
# Remove the false hit on the first value of the y_axis
|
|
249
|
+
try:
|
|
250
|
+
if dump[0]:
|
|
251
|
+
max_peaks.pop(0)
|
|
252
|
+
else:
|
|
253
|
+
min_peaks.pop(0)
|
|
254
|
+
del dump
|
|
255
|
+
except IndexError:
|
|
256
|
+
# no peaks were found, should the function return empty lists?
|
|
257
|
+
pass
|
|
258
|
+
|
|
259
|
+
return [max_peaks, min_peaks]
|
|
260
|
+
|
|
261
|
+
|
|
262
|
+
def peakdetect_fft(y_axis, x_axis, pad_len=20):
|
|
263
|
+
"""
|
|
264
|
+
Performs a FFT calculation on the data and zero-pads the results to
|
|
265
|
+
increase the time domain resolution after performing the inverse fft and
|
|
266
|
+
send the data to the 'peakdetect' function for peak
|
|
267
|
+
detection.
|
|
268
|
+
|
|
269
|
+
Omitting the x_axis is forbidden as it would make the resulting x_axis
|
|
270
|
+
value silly if it was returned as the index 50.234 or similar.
|
|
271
|
+
|
|
272
|
+
Will find at least 1 less peak then the 'peakdetect_zero_crossing'
|
|
273
|
+
function, but should result in a more precise value of the peak as
|
|
274
|
+
resolution has been increased. Some peaks are lost in an attempt to
|
|
275
|
+
minimize spectral leakage by calculating the fft between two zero
|
|
276
|
+
crossings for n amount of signal periods.
|
|
277
|
+
|
|
278
|
+
The biggest time eater in this function is the ifft and thereafter it's
|
|
279
|
+
the 'peakdetect' function which takes only half the time of the ifft.
|
|
280
|
+
Speed improvements could include to check if 2**n points could be used for
|
|
281
|
+
fft and ifft or change the 'peakdetect' to the 'peakdetect_zero_crossing',
|
|
282
|
+
which is maybe 10 times faster than 'peakdetct'. The pro of 'peakdetect'
|
|
283
|
+
is that it results in one less lost peak. It should also be noted that the
|
|
284
|
+
time used by the ifft function can change greatly depending on the input.
|
|
285
|
+
|
|
286
|
+
keyword arguments:
|
|
287
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
288
|
+
|
|
289
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
290
|
+
in the return to specify the position of the peaks.
|
|
291
|
+
|
|
292
|
+
pad_len -- By how many times the time resolution should be
|
|
293
|
+
increased by, e.g. 1 doubles the resolution. The amount is rounded up
|
|
294
|
+
to the nearest 2**n amount
|
|
295
|
+
(default: 20)
|
|
296
|
+
|
|
297
|
+
|
|
298
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
299
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
300
|
+
of: (position, peak_value)
|
|
301
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
302
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
303
|
+
x, y = zip(*max_peaks)
|
|
304
|
+
"""
|
|
305
|
+
# check input data
|
|
306
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
307
|
+
zero_indices = zero_crossings(y_axis, window_len=11)
|
|
308
|
+
# select a n amount of periods
|
|
309
|
+
last_indice = -1 - (1 - len(zero_indices) & 1)
|
|
310
|
+
###
|
|
311
|
+
# Calculate the fft between the first and last zero crossing
|
|
312
|
+
# this method could be ignored if the beginning and the end of the signal
|
|
313
|
+
# are unnecessary as any errors induced from not using whole periods
|
|
314
|
+
# should mainly manifest in the beginning and the end of the signal, but
|
|
315
|
+
# not in the rest of the signal
|
|
316
|
+
# this is also unnecessary if the given data is an amount of whole periods
|
|
317
|
+
###
|
|
318
|
+
fft_data = fft(y_axis[zero_indices[0] : zero_indices[last_indice]])
|
|
319
|
+
padd = lambda x, c: x[: len(x) // 2] + [0] * c + x[len(x) // 2 :]
|
|
320
|
+
n = lambda x: int(log(x) / log(2)) + 1
|
|
321
|
+
# pads to 2**n amount of samples
|
|
322
|
+
fft_padded = padd(list(fft_data), 2 ** n(len(fft_data) * pad_len) - len(fft_data))
|
|
323
|
+
|
|
324
|
+
# There is amplitude decrease directly proportional to the sample increase
|
|
325
|
+
sf = len(fft_padded) / float(len(fft_data))
|
|
326
|
+
# There might be a leakage giving the result an imaginary component
|
|
327
|
+
# Return only the real component
|
|
328
|
+
y_axis_ifft = ifft(fft_padded).real * sf # (pad_len + 1)
|
|
329
|
+
x_axis_ifft = np.linspace(
|
|
330
|
+
x_axis[zero_indices[0]], x_axis[zero_indices[last_indice]], len(y_axis_ifft)
|
|
331
|
+
)
|
|
332
|
+
# get the peaks to the interpolated waveform
|
|
333
|
+
max_peaks, min_peaks = peakdetect(
|
|
334
|
+
y_axis_ifft, x_axis_ifft, 500, delta=abs(np.diff(y_axis).max() * 2)
|
|
335
|
+
)
|
|
336
|
+
# max_peaks, min_peaks = peakdetect_zero_crossing(y_axis_ifft, x_axis_ifft)
|
|
337
|
+
|
|
338
|
+
# store one 20th of a period as waveform data
|
|
339
|
+
data_len = int(np.diff(zero_indices).mean()) / 10
|
|
340
|
+
data_len += 1 - data_len & 1
|
|
341
|
+
|
|
342
|
+
return [max_peaks, min_peaks]
|
|
343
|
+
|
|
344
|
+
|
|
345
|
+
def peakdetect_parabola(y_axis, x_axis, points=31):
|
|
346
|
+
"""
|
|
347
|
+
Function for detecting local maxima and minima in a signal.
|
|
348
|
+
Discovers peaks by fitting the model function: y = k (x - tau) ** 2 + m
|
|
349
|
+
to the peaks. The amount of points used in the fitting is set by the
|
|
350
|
+
points argument.
|
|
351
|
+
|
|
352
|
+
Omitting the x_axis is forbidden as it would make the resulting x_axis
|
|
353
|
+
value silly, if it was returned as index 50.234 or similar.
|
|
354
|
+
|
|
355
|
+
will find the same amount of peaks as the 'peakdetect_zero_crossing'
|
|
356
|
+
function, but might result in a more precise value of the peak.
|
|
357
|
+
|
|
358
|
+
keyword arguments:
|
|
359
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
360
|
+
|
|
361
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
362
|
+
in the return to specify the position of the peaks.
|
|
363
|
+
|
|
364
|
+
points -- How many points around the peak should be used during curve
|
|
365
|
+
fitting (default: 31)
|
|
366
|
+
|
|
367
|
+
|
|
368
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
369
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
370
|
+
of: (position, peak_value)
|
|
371
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
372
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
373
|
+
x, y = zip(*max_peaks)
|
|
374
|
+
"""
|
|
375
|
+
# check input data
|
|
376
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
377
|
+
# make the points argument odd
|
|
378
|
+
points += 1 - points % 2
|
|
379
|
+
# points += 1 - int(points) & 1 slower when int conversion needed
|
|
380
|
+
|
|
381
|
+
# get raw peaks
|
|
382
|
+
max_raw, min_raw = peakdetect_zero_crossing(y_axis)
|
|
383
|
+
|
|
384
|
+
# define output variable
|
|
385
|
+
max_peaks = []
|
|
386
|
+
min_peaks = []
|
|
387
|
+
|
|
388
|
+
max_ = _peakdetect_parabola_fitter(max_raw, x_axis, y_axis, points)
|
|
389
|
+
min_ = _peakdetect_parabola_fitter(min_raw, x_axis, y_axis, points)
|
|
390
|
+
|
|
391
|
+
max_peaks = map(lambda x: [x[0], x[1]], max_)
|
|
392
|
+
max_fitted = map(lambda x: x[-1], max_)
|
|
393
|
+
min_peaks = map(lambda x: [x[0], x[1]], min_)
|
|
394
|
+
min_fitted = map(lambda x: x[-1], min_)
|
|
395
|
+
|
|
396
|
+
return [max_peaks, min_peaks]
|
|
397
|
+
|
|
398
|
+
|
|
399
|
+
def peakdetect_sine(y_axis, x_axis, points=31, lock_frequency=False):
|
|
400
|
+
"""
|
|
401
|
+
Function for detecting local maxima and minima in a signal.
|
|
402
|
+
Discovers peaks by fitting the model function:
|
|
403
|
+
y = A * sin(2 * pi * f * (x - tau)) to the peaks. The amount of points used
|
|
404
|
+
in the fitting is set by the points argument.
|
|
405
|
+
|
|
406
|
+
Omitting the x_axis is forbidden as it would make the resulting x_axis
|
|
407
|
+
value silly if it was returned as index 50.234 or similar.
|
|
408
|
+
|
|
409
|
+
will find the same amount of peaks as the 'peakdetect_zero_crossing'
|
|
410
|
+
function, but might result in a more precise value of the peak.
|
|
411
|
+
|
|
412
|
+
The function might have some problems if the sine wave has a
|
|
413
|
+
non-negligible total angle i.e. a k*x component, as this messes with the
|
|
414
|
+
internal offset calculation of the peaks, might be fixed by fitting a
|
|
415
|
+
y = k * x + m function to the peaks for offset calculation.
|
|
416
|
+
|
|
417
|
+
keyword arguments:
|
|
418
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
419
|
+
|
|
420
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
421
|
+
in the return to specify the position of the peaks.
|
|
422
|
+
|
|
423
|
+
points -- How many points around the peak should be used during curve
|
|
424
|
+
fitting (default: 31)
|
|
425
|
+
|
|
426
|
+
lock_frequency -- Specifies if the frequency argument of the model
|
|
427
|
+
function should be locked to the value calculated from the raw peaks
|
|
428
|
+
or if optimization process may tinker with it.
|
|
429
|
+
(default: False)
|
|
430
|
+
|
|
431
|
+
|
|
432
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
433
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
434
|
+
of: (position, peak_value)
|
|
435
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
436
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
437
|
+
x, y = zip(*max_peaks)
|
|
438
|
+
"""
|
|
439
|
+
# check input data
|
|
440
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
441
|
+
# make the points argument odd
|
|
442
|
+
points += 1 - points % 2
|
|
443
|
+
# points += 1 - int(points) & 1 slower when int conversion needed
|
|
444
|
+
|
|
445
|
+
# get raw peaks
|
|
446
|
+
max_raw, min_raw = peakdetect_zero_crossing(y_axis)
|
|
447
|
+
|
|
448
|
+
# define output variable
|
|
449
|
+
max_peaks = []
|
|
450
|
+
min_peaks = []
|
|
451
|
+
|
|
452
|
+
# get global offset
|
|
453
|
+
offset = np.mean([np.mean(max_raw, 0)[1], np.mean(min_raw, 0)[1]])
|
|
454
|
+
# fitting a k * x + m function to the peaks might be better
|
|
455
|
+
# offset_func = lambda x, k, m: k * x + m
|
|
456
|
+
|
|
457
|
+
# calculate an approximate frequency of the signal
|
|
458
|
+
Hz_h_peak = np.diff(zip(*max_raw)[0]).mean()
|
|
459
|
+
Hz_l_peak = np.diff(zip(*min_raw)[0]).mean()
|
|
460
|
+
Hz = 1 / np.mean([Hz_h_peak, Hz_l_peak])
|
|
461
|
+
|
|
462
|
+
# model function
|
|
463
|
+
# if cosine is used then tau could equal the x position of the peak
|
|
464
|
+
# if sine were to be used then tau would be the first zero crossing
|
|
465
|
+
if lock_frequency:
|
|
466
|
+
func = lambda x_ax, A, tau: A * np.sin(2 * pi * Hz * (x_ax - tau) + pi / 2)
|
|
467
|
+
else:
|
|
468
|
+
func = lambda x_ax, A, Hz, tau: A * np.sin(2 * pi * Hz * (x_ax - tau) + pi / 2)
|
|
469
|
+
# func = lambda x_ax, A, Hz, tau: A * np.cos(2 * pi * Hz * (x_ax - tau))
|
|
470
|
+
|
|
471
|
+
# get peaks
|
|
472
|
+
fitted_peaks = []
|
|
473
|
+
for raw_peaks in [max_raw, min_raw]:
|
|
474
|
+
peak_data = []
|
|
475
|
+
for peak in raw_peaks:
|
|
476
|
+
index = peak[0]
|
|
477
|
+
x_data = x_axis[index - points // 2 : index + points // 2 + 1]
|
|
478
|
+
y_data = y_axis[index - points // 2 : index + points // 2 + 1]
|
|
479
|
+
# get a first approximation of tau (peak position in time)
|
|
480
|
+
tau = x_axis[index]
|
|
481
|
+
# get a first approximation of peak amplitude
|
|
482
|
+
A = peak[1]
|
|
483
|
+
|
|
484
|
+
# build list of approximations
|
|
485
|
+
if lock_frequency:
|
|
486
|
+
p0 = (A, tau)
|
|
487
|
+
else:
|
|
488
|
+
p0 = (A, Hz, tau)
|
|
489
|
+
|
|
490
|
+
# subtract offset from wave-shape
|
|
491
|
+
y_data -= offset
|
|
492
|
+
popt, pcov = curve_fit(func, x_data, y_data, p0)
|
|
493
|
+
# retrieve tau and A i.e x and y value of peak
|
|
494
|
+
x = popt[-1]
|
|
495
|
+
y = popt[0]
|
|
496
|
+
|
|
497
|
+
# create a high resolution data set for the fitted waveform
|
|
498
|
+
x2 = np.linspace(x_data[0], x_data[-1], points * 10)
|
|
499
|
+
y2 = func(x2, *popt)
|
|
500
|
+
|
|
501
|
+
# add the offset to the results
|
|
502
|
+
y += offset
|
|
503
|
+
y2 += offset
|
|
504
|
+
y_data += offset
|
|
505
|
+
|
|
506
|
+
peak_data.append([x, y, [x2, y2]])
|
|
507
|
+
|
|
508
|
+
fitted_peaks.append(peak_data)
|
|
509
|
+
|
|
510
|
+
# structure date for output
|
|
511
|
+
max_peaks = map(lambda x: [x[0], x[1]], fitted_peaks[0])
|
|
512
|
+
max_fitted = map(lambda x: x[-1], fitted_peaks[0])
|
|
513
|
+
min_peaks = map(lambda x: [x[0], x[1]], fitted_peaks[1])
|
|
514
|
+
min_fitted = map(lambda x: x[-1], fitted_peaks[1])
|
|
515
|
+
|
|
516
|
+
return [max_peaks, min_peaks]
|
|
517
|
+
|
|
518
|
+
|
|
519
|
+
def peakdetect_sine_locked(y_axis, x_axis, points=31):
|
|
520
|
+
"""
|
|
521
|
+
Convenience function for calling the 'peakdetect_sine' function with
|
|
522
|
+
the lock_frequency argument as True.
|
|
523
|
+
|
|
524
|
+
keyword arguments:
|
|
525
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
526
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
527
|
+
in the return to specify the position of the peaks.
|
|
528
|
+
points -- How many points around the peak should be used during curve
|
|
529
|
+
fitting (default: 31)
|
|
530
|
+
|
|
531
|
+
return: see the function 'peakdetect_sine'
|
|
532
|
+
"""
|
|
533
|
+
return peakdetect_sine(y_axis, x_axis, points, True)
|
|
534
|
+
|
|
535
|
+
|
|
536
|
+
def peakdetect_spline(y_axis, x_axis, pad_len=20):
|
|
537
|
+
"""
|
|
538
|
+
Performs a b-spline interpolation on the data to increase resolution and
|
|
539
|
+
send the data to the 'peakdetect_zero_crossing' function for peak
|
|
540
|
+
detection.
|
|
541
|
+
|
|
542
|
+
Omitting the x_axis is forbidden as it would make the resulting x_axis
|
|
543
|
+
value silly if it was returned as the index 50.234 or similar.
|
|
544
|
+
|
|
545
|
+
will find the same amount of peaks as the 'peakdetect_zero_crossing'
|
|
546
|
+
function, but might result in a more precise value of the peak.
|
|
547
|
+
|
|
548
|
+
keyword arguments:
|
|
549
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
550
|
+
|
|
551
|
+
x_axis -- A x-axis whose values correspond to the y_axis list and is used
|
|
552
|
+
in the return to specify the position of the peaks.
|
|
553
|
+
x-axis must be equally spaced.
|
|
554
|
+
|
|
555
|
+
pad_len -- By how many times the time resolution should be increased by,
|
|
556
|
+
e.g. 1 doubles the resolution.
|
|
557
|
+
(default: 20)
|
|
558
|
+
|
|
559
|
+
|
|
560
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
561
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
562
|
+
of: (position, peak_value)
|
|
563
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
564
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
565
|
+
x, y = zip(*max_peaks)
|
|
566
|
+
"""
|
|
567
|
+
# check input data
|
|
568
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
569
|
+
# could perform a check if x_axis is equally spaced
|
|
570
|
+
# if np.std(np.diff(x_axis)) > 1e-15: raise ValueError
|
|
571
|
+
# perform spline interpolations
|
|
572
|
+
dx = x_axis[1] - x_axis[0]
|
|
573
|
+
x_interpolated = np.linspace(
|
|
574
|
+
x_axis.min(), x_axis.max(), len(x_axis) * (pad_len + 1)
|
|
575
|
+
)
|
|
576
|
+
cj = cspline1d(y_axis)
|
|
577
|
+
y_interpolated = cspline1d_eval(cj, x_interpolated, dx=dx, x0=x_axis[0])
|
|
578
|
+
# get peaks
|
|
579
|
+
max_peaks, min_peaks = peakdetect_zero_crossing(y_interpolated, x_interpolated)
|
|
580
|
+
|
|
581
|
+
return [max_peaks, min_peaks]
|
|
582
|
+
|
|
583
|
+
|
|
584
|
+
def peakdetect_zero_crossing(y_axis, x_axis=None, window=11):
|
|
585
|
+
"""
|
|
586
|
+
Function for detecting local maxima and minima in a signal.
|
|
587
|
+
Discovers peaks by dividing the signal into bins and retrieving the
|
|
588
|
+
maximum and minimum value of each the even and odd bins respectively.
|
|
589
|
+
Division into bins is performed by smoothing the curve and finding the
|
|
590
|
+
zero crossings.
|
|
591
|
+
|
|
592
|
+
Suitable for repeatable signals, where some noise is tolerated. Executes
|
|
593
|
+
faster than 'peakdetect', although this function will break if the offset
|
|
594
|
+
of the signal is too large. It should also be noted that the first and
|
|
595
|
+
last peak will probably not be found, as this function only can find peaks
|
|
596
|
+
between the first and last zero crossing.
|
|
597
|
+
|
|
598
|
+
keyword arguments:
|
|
599
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
600
|
+
|
|
601
|
+
x_axis -- A x-axis whose values correspond to the y_axis list
|
|
602
|
+
and is used in the return to specify the position of the peaks. If
|
|
603
|
+
omitted an index of the y_axis is used.
|
|
604
|
+
(default: None)
|
|
605
|
+
|
|
606
|
+
window -- the dimension of the smoothing window; should be an odd integer
|
|
607
|
+
(default: 11)
|
|
608
|
+
|
|
609
|
+
|
|
610
|
+
return: two lists [max_peaks, min_peaks] containing the positive and
|
|
611
|
+
negative peaks respectively. Each cell of the lists contains a tuple
|
|
612
|
+
of: (position, peak_value)
|
|
613
|
+
to get the average peak value do: np.mean(max_peaks, 0)[1] on the
|
|
614
|
+
results to unpack one of the lists into x, y coordinates do:
|
|
615
|
+
x, y = zip(*max_peaks)
|
|
616
|
+
"""
|
|
617
|
+
# check input data
|
|
618
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
619
|
+
|
|
620
|
+
zero_indices = zero_crossings(y_axis, window_len=window)
|
|
621
|
+
period_lengths = np.diff(zero_indices)
|
|
622
|
+
|
|
623
|
+
bins_y = [
|
|
624
|
+
y_axis[index : index + diff]
|
|
625
|
+
for index, diff in zip(zero_indices, period_lengths)
|
|
626
|
+
]
|
|
627
|
+
bins_x = [
|
|
628
|
+
x_axis[index : index + diff]
|
|
629
|
+
for index, diff in zip(zero_indices, period_lengths)
|
|
630
|
+
]
|
|
631
|
+
|
|
632
|
+
even_bins_y = bins_y[::2]
|
|
633
|
+
odd_bins_y = bins_y[1::2]
|
|
634
|
+
even_bins_x = bins_x[::2]
|
|
635
|
+
odd_bins_x = bins_x[1::2]
|
|
636
|
+
hi_peaks_x = []
|
|
637
|
+
lo_peaks_x = []
|
|
638
|
+
|
|
639
|
+
# check if even bin contains maxima
|
|
640
|
+
if abs(even_bins_y[0].max()) > abs(even_bins_y[0].min()):
|
|
641
|
+
hi_peaks = [bin.max() for bin in even_bins_y]
|
|
642
|
+
lo_peaks = [bin.min() for bin in odd_bins_y]
|
|
643
|
+
# get x values for peak
|
|
644
|
+
for bin_x, bin_y, peak in zip(even_bins_x, even_bins_y, hi_peaks):
|
|
645
|
+
hi_peaks_x.append(bin_x[np.where(bin_y == peak)[0][0]])
|
|
646
|
+
for bin_x, bin_y, peak in zip(odd_bins_x, odd_bins_y, lo_peaks):
|
|
647
|
+
lo_peaks_x.append(bin_x[np.where(bin_y == peak)[0][0]])
|
|
648
|
+
else:
|
|
649
|
+
hi_peaks = [bin.max() for bin in odd_bins_y]
|
|
650
|
+
lo_peaks = [bin.min() for bin in even_bins_y]
|
|
651
|
+
# get x values for peak
|
|
652
|
+
for bin_x, bin_y, peak in zip(odd_bins_x, odd_bins_y, hi_peaks):
|
|
653
|
+
hi_peaks_x.append(bin_x[np.where(bin_y == peak)[0][0]])
|
|
654
|
+
for bin_x, bin_y, peak in zip(even_bins_x, even_bins_y, lo_peaks):
|
|
655
|
+
lo_peaks_x.append(bin_x[np.where(bin_y == peak)[0][0]])
|
|
656
|
+
|
|
657
|
+
max_peaks = [[x, y] for x, y in zip(hi_peaks_x, hi_peaks)]
|
|
658
|
+
min_peaks = [[x, y] for x, y in zip(lo_peaks_x, lo_peaks)]
|
|
659
|
+
|
|
660
|
+
return [max_peaks, min_peaks]
|
|
661
|
+
|
|
662
|
+
|
|
663
|
+
def _smooth(x, window_len=11, window="hanning"):
|
|
664
|
+
"""
|
|
665
|
+
smooth the data using a window of the requested size.
|
|
666
|
+
|
|
667
|
+
This method is based on the convolution of a scaled window on the signal.
|
|
668
|
+
The signal is prepared by introducing reflected copies of the signal
|
|
669
|
+
(with the window size) in both ends so that transient parts are minimized
|
|
670
|
+
in the beginning and end part of the output signal.
|
|
671
|
+
|
|
672
|
+
keyword arguments:
|
|
673
|
+
x -- the input signal
|
|
674
|
+
|
|
675
|
+
window_len -- the dimension of the smoothing window; should be an odd
|
|
676
|
+
integer (default: 11)
|
|
677
|
+
|
|
678
|
+
window -- the type of window from 'flat', 'hanning', 'hamming',
|
|
679
|
+
'bartlett', 'blackman', where flat is a moving average
|
|
680
|
+
(default: 'hanning')
|
|
681
|
+
|
|
682
|
+
|
|
683
|
+
return: the smoothed signal
|
|
684
|
+
|
|
685
|
+
example:
|
|
686
|
+
|
|
687
|
+
t = linspace(-2,2,0.1)
|
|
688
|
+
x = sin(t)+randn(len(t))*0.1
|
|
689
|
+
y = _smooth(x)
|
|
690
|
+
|
|
691
|
+
see also:
|
|
692
|
+
|
|
693
|
+
numpy.hanning, numpy.hamming, numpy.bartlett, numpy.blackman,
|
|
694
|
+
numpy.convolve, scipy.signal.lfilter
|
|
695
|
+
"""
|
|
696
|
+
if x.ndim != 1:
|
|
697
|
+
raise ValueError("smooth only accepts 1 dimension arrays.")
|
|
698
|
+
|
|
699
|
+
if x.size < window_len:
|
|
700
|
+
raise ValueError("Input vector needs to be bigger than window size.")
|
|
701
|
+
|
|
702
|
+
if window_len < 3:
|
|
703
|
+
return x
|
|
704
|
+
# declare valid windows in a dictionary
|
|
705
|
+
window_funcs = {
|
|
706
|
+
"flat": lambda _len: np.ones(_len, "d"),
|
|
707
|
+
"hanning": np.hanning,
|
|
708
|
+
"hamming": np.hamming,
|
|
709
|
+
"bartlett": np.bartlett,
|
|
710
|
+
"blackman": np.blackman,
|
|
711
|
+
}
|
|
712
|
+
|
|
713
|
+
s = np.r_[x[window_len - 1 : 0 : -1], x, x[-1:-window_len:-1]]
|
|
714
|
+
try:
|
|
715
|
+
w = window_funcs[window](window_len)
|
|
716
|
+
except KeyError:
|
|
717
|
+
raise ValueError(
|
|
718
|
+
"Window is not one of '{0}', '{1}', '{2}', '{3}', '{4}'".format(
|
|
719
|
+
*window_funcs.keys()
|
|
720
|
+
)
|
|
721
|
+
)
|
|
722
|
+
|
|
723
|
+
y = np.convolve(w / w.sum(), s, mode="valid")
|
|
724
|
+
|
|
725
|
+
return y
|
|
726
|
+
|
|
727
|
+
|
|
728
|
+
def zero_crossings(y_axis, window_len=11, window_f="hanning", offset_corrected=False):
|
|
729
|
+
"""
|
|
730
|
+
Algorithm to find zero crossings. Smooths the curve and finds the
|
|
731
|
+
zero-crossings by looking for a sign change.
|
|
732
|
+
|
|
733
|
+
|
|
734
|
+
keyword arguments:
|
|
735
|
+
y_axis -- A list containing the signal over which to find zero-crossings
|
|
736
|
+
|
|
737
|
+
window_len -- the dimension of the smoothing window; should be an odd
|
|
738
|
+
integer (default: 11)
|
|
739
|
+
|
|
740
|
+
window_f -- the type of window from 'flat', 'hanning', 'hamming',
|
|
741
|
+
'bartlett', 'blackman' (default: 'hanning')
|
|
742
|
+
|
|
743
|
+
offset_corrected -- Used for recursive calling to remove offset when needed
|
|
744
|
+
|
|
745
|
+
|
|
746
|
+
return: the index for each zero-crossing
|
|
747
|
+
"""
|
|
748
|
+
# smooth the curve
|
|
749
|
+
length = len(y_axis)
|
|
750
|
+
|
|
751
|
+
# discard tail of smoothed signal
|
|
752
|
+
y_axis = _smooth(y_axis, window_len, window_f)[:length]
|
|
753
|
+
indices = np.where(np.diff(np.sign(y_axis)))[0]
|
|
754
|
+
|
|
755
|
+
# check if zero-crossings are valid
|
|
756
|
+
diff = np.diff(indices)
|
|
757
|
+
if diff.std() / diff.mean() > 0.1:
|
|
758
|
+
# Possibly bad zero crossing, see if it's offsets
|
|
759
|
+
if (
|
|
760
|
+
(diff[::2].std() / diff[::2].mean()) < 0.1
|
|
761
|
+
and (diff[1::2].std() / diff[1::2].mean()) < 0.1
|
|
762
|
+
and not offset_corrected
|
|
763
|
+
):
|
|
764
|
+
# offset present attempt to correct by subtracting the average
|
|
765
|
+
offset = np.mean([y_axis.max(), y_axis.min()])
|
|
766
|
+
return zero_crossings(y_axis - offset, window_len, window_f, True)
|
|
767
|
+
# Invalid zero crossings and the offset has been removed
|
|
768
|
+
print(diff.std() / diff.mean())
|
|
769
|
+
print(np.diff(indices))
|
|
770
|
+
raise ValueError(
|
|
771
|
+
"False zero-crossings found, indicates problem {0!s} or {1!s}".format(
|
|
772
|
+
"with smoothing window", "unhandled problem with offset"
|
|
773
|
+
)
|
|
774
|
+
)
|
|
775
|
+
# check if any zero crossings were found
|
|
776
|
+
if len(indices) < 1:
|
|
777
|
+
raise ValueError("No zero crossings found")
|
|
778
|
+
# remove offset from indices due to filter function when returning
|
|
779
|
+
return indices - (window_len // 2 - 1)
|
|
780
|
+
# used this to test the fft function's sensitivity to spectral leakage
|
|
781
|
+
# return indices + np.asarray(30 * np.random.randn(len(indices)), int)
|
|
782
|
+
|
|
783
|
+
|
|
784
|
+
############################Frequency calculation#############################
|
|
785
|
+
# diff = np.diff(indices)
|
|
786
|
+
# time_p_period = diff.mean()
|
|
787
|
+
#
|
|
788
|
+
# if diff.std() / time_p_period > 0.1:
|
|
789
|
+
# raise ValueError(
|
|
790
|
+
# "smoothing window too small, false zero-crossing found")
|
|
791
|
+
#
|
|
792
|
+
# #return frequency
|
|
793
|
+
# return 1.0 / time_p_period
|
|
794
|
+
##############################################################################
|
|
795
|
+
|
|
796
|
+
|
|
797
|
+
def zero_crossings_sine_fit(y_axis, x_axis, fit_window=None, smooth_window=11):
|
|
798
|
+
"""
|
|
799
|
+
Detects the zero crossings of a signal by fitting a sine model function
|
|
800
|
+
around the zero crossings:
|
|
801
|
+
y = A * sin(2 * pi * Hz * (x - tau)) + k * x + m
|
|
802
|
+
Only tau (the zero crossing) is varied during fitting.
|
|
803
|
+
|
|
804
|
+
Offset and a linear drift of offset is accounted for by fitting a linear
|
|
805
|
+
function the negative respective positive raw peaks of the wave-shape and
|
|
806
|
+
the amplitude is calculated using data from the offset calculation i.e.
|
|
807
|
+
the 'm' constant from the negative peaks is subtracted from the positive
|
|
808
|
+
one to obtain amplitude.
|
|
809
|
+
|
|
810
|
+
Frequency is calculated using the mean time between raw peaks.
|
|
811
|
+
|
|
812
|
+
Algorithm seems to be sensitive to first guess e.g. a large smooth_window
|
|
813
|
+
will give an error in the results.
|
|
814
|
+
|
|
815
|
+
|
|
816
|
+
keyword arguments:
|
|
817
|
+
y_axis -- A list containing the signal over which to find peaks
|
|
818
|
+
|
|
819
|
+
x_axis -- A x-axis whose values correspond to the y_axis list
|
|
820
|
+
and is used in the return to specify the position of the peaks. If
|
|
821
|
+
omitted an index of the y_axis is used. (default: None)
|
|
822
|
+
|
|
823
|
+
fit_window -- Number of points around the approximate zero crossing that
|
|
824
|
+
should be used when fitting the sine wave. Must be small enough that
|
|
825
|
+
no other zero crossing will be seen. If set to none then the mean
|
|
826
|
+
distance between zero crossings will be used (default: None)
|
|
827
|
+
|
|
828
|
+
smooth_window -- the dimension of the smoothing window; should be an odd
|
|
829
|
+
integer (default: 11)
|
|
830
|
+
|
|
831
|
+
|
|
832
|
+
return: A list containing the positions of all the zero crossings.
|
|
833
|
+
"""
|
|
834
|
+
# check input data
|
|
835
|
+
x_axis, y_axis = _datacheck_peakdetect(x_axis, y_axis)
|
|
836
|
+
# get first guess
|
|
837
|
+
zero_indices = zero_crossings(y_axis, window_len=smooth_window)
|
|
838
|
+
# modify fit_window to show distance per direction
|
|
839
|
+
if fit_window == None:
|
|
840
|
+
fit_window = np.diff(zero_indices).mean() // 3
|
|
841
|
+
else:
|
|
842
|
+
fit_window = fit_window // 2
|
|
843
|
+
|
|
844
|
+
# x_axis is a np array, use the indices to get a subset with zero crossings
|
|
845
|
+
approx_crossings = x_axis[zero_indices]
|
|
846
|
+
|
|
847
|
+
# get raw peaks for calculation of offsets and frequency
|
|
848
|
+
raw_peaks = peakdetect_zero_crossing(y_axis, x_axis)
|
|
849
|
+
# Use mean time between peaks for frequency
|
|
850
|
+
ext = lambda x: list(zip(*x)[0])
|
|
851
|
+
_diff = map(np.diff, map(ext, raw_peaks))
|
|
852
|
+
|
|
853
|
+
Hz = 1 / np.mean(map(np.mean, _diff))
|
|
854
|
+
# Hz = 1 / np.diff(approx_crossings).mean() #probably bad precision
|
|
855
|
+
|
|
856
|
+
# offset model function
|
|
857
|
+
offset_func = lambda x, k, m: k * x + m
|
|
858
|
+
k = []
|
|
859
|
+
m = []
|
|
860
|
+
amplitude = []
|
|
861
|
+
|
|
862
|
+
for peaks in raw_peaks:
|
|
863
|
+
# get peak data as nparray
|
|
864
|
+
x_data, y_data = map(np.asarray, zip(*peaks))
|
|
865
|
+
# x_data = np.asarray(x_data)
|
|
866
|
+
# y_data = np.asarray(y_data)
|
|
867
|
+
# calc first guess
|
|
868
|
+
A = np.mean(y_data)
|
|
869
|
+
p0 = (0, A)
|
|
870
|
+
popt, pcov = curve_fit(offset_func, x_data, y_data, p0)
|
|
871
|
+
# append results
|
|
872
|
+
k.append(popt[0])
|
|
873
|
+
m.append(popt[1])
|
|
874
|
+
amplitude.append(abs(A))
|
|
875
|
+
|
|
876
|
+
# store offset constants
|
|
877
|
+
p_offset = (np.mean(k), np.mean(m))
|
|
878
|
+
A = m[0] - m[1]
|
|
879
|
+
# define model function to fit to zero crossing
|
|
880
|
+
# y = A * sin(2*pi * Hz * (x - tau)) + k * x + m
|
|
881
|
+
func = lambda x, tau: A * np.sin(2 * pi * Hz * (x - tau)) + offset_func(
|
|
882
|
+
x, *p_offset
|
|
883
|
+
)
|
|
884
|
+
|
|
885
|
+
# get true crossings
|
|
886
|
+
true_crossings = []
|
|
887
|
+
for indice, crossing in zip(zero_indices, approx_crossings):
|
|
888
|
+
p0 = (crossing,)
|
|
889
|
+
subset_start = max(indice - fit_window, 0.0)
|
|
890
|
+
subset_end = min(indice + fit_window + 1, len(x_axis) - 1.0)
|
|
891
|
+
x_subset = np.asarray(x_axis[subset_start:subset_end])
|
|
892
|
+
y_subset = np.asarray(y_axis[subset_start:subset_end])
|
|
893
|
+
# fit
|
|
894
|
+
popt, pcov = curve_fit(func, x_subset, y_subset, p0)
|
|
895
|
+
|
|
896
|
+
true_crossings.append(popt[0])
|
|
897
|
+
|
|
898
|
+
return true_crossings
|
|
899
|
+
|
|
900
|
+
|
|
901
|
+
def _test_zero():
|
|
902
|
+
_max, _min = peakdetect_zero_crossing(y, x)
|
|
903
|
+
|
|
904
|
+
|
|
905
|
+
def _test():
|
|
906
|
+
_max, _min = peakdetect(y, x, delta=0.30)
|
|
907
|
+
|
|
908
|
+
|
|
909
|
+
def _test_graph_cross(window=11):
|
|
910
|
+
i = 10000
|
|
911
|
+
x = np.linspace(0, 8.7 * pi, i)
|
|
912
|
+
y = 2 * np.sin(x) + 0.006 * np.random.randn(i)
|
|
913
|
+
y *= -1
|
|
914
|
+
pylab.plot(x, y)
|
|
915
|
+
# pylab.show()
|
|
916
|
+
|
|
917
|
+
crossings = zero_crossings_sine_fit(y, x, smooth_window=window)
|
|
918
|
+
y_cross = [0] * len(crossings)
|
|
919
|
+
|
|
920
|
+
plot = pylab.plot(x, y)
|
|
921
|
+
pylab.hold(True)
|
|
922
|
+
pylab.plot(crossings, y_cross, "b+")
|
|
923
|
+
pylab.show()
|
|
924
|
+
|
|
925
|
+
|
|
926
|
+
if __name__ == "__main__":
|
|
927
|
+
i = 10000
|
|
928
|
+
x = np.linspace(0, 3.7 * pi, i)
|
|
929
|
+
y = (
|
|
930
|
+
0.3 * np.sin(x)
|
|
931
|
+
+ np.sin(1.3 * x)
|
|
932
|
+
+ 0.9 * np.sin(4.2 * x)
|
|
933
|
+
+ 0.06 * np.random.randn(i)
|
|
934
|
+
)
|
|
935
|
+
y *= -1
|
|
936
|
+
|
|
937
|
+
_max, _min = peakdetect(y, x, 750, 0.30)
|
|
938
|
+
xm = [p[0] for p in _max]
|
|
939
|
+
ym = [p[1] for p in _max]
|
|
940
|
+
xn = [p[0] for p in _min]
|
|
941
|
+
yn = [p[1] for p in _min]
|
|
942
|
+
|
|
943
|
+
plot = pylab.plot(x, y)
|
|
944
|
+
pylab.hold(True)
|
|
945
|
+
pylab.plot(xm, ym, "r+")
|
|
946
|
+
pylab.plot(xn, yn, "g+")
|
|
947
|
+
|
|
948
|
+
pylab.show()
|