import datetime as dt from pathlib import Path import nmrglue as ng import numpy as np import numpy.testing as nptest import spectrometer.data as dat sample_pipedic = { "FDMAGIC": 0.0, "FDFLTFORMAT": 4008636160.0, "FDFLTORDER": 2.3450000286102295, "FDSIZE": 1500.0, "FDREALSIZE": 1500.0, "FDSPECNUM": 1.0, "FDQUADFLAG": 0.0, "FD2DPHASE": 0.0, "FDTRANSPOSED": 0.0, "FDDIMCOUNT": 1.0, "FDDIMORDER": [2.0, 1.0, 3.0, 4.0], "FDDIMORDER1": 2.0, "FDDIMORDER2": 1.0, "FDDIMORDER3": 3.0, "FDDIMORDER4": 4.0, "FDNUSDIM": 0.0, "FDPIPEFLAG": 0.0, "FDCUBEFLAG": 0.0, "FDPIPECOUNT": 0.0, "FDSLICECOUNT": 0.0, "FDSLICECOUNT1": 0.0, "FDFILECOUNT": 1.0, "FDTHREADCOUNT": 0.0, "FDTHREADID": 0.0, "FDFIRSTPLANE": 0.0, "FDLASTPLANE": 0.0, "FDPARTITION": 0.0, "FDPLANELOC": 0.0, "FDMAX": 0.0, "FDMIN": 0.0, "FDSCALEFLAG": 0.0, "FDDISPMAX": 0.0, "FDDISPMIN": 0.0, "FDPTHRESH": 0.0, "FDNTHRESH": 0.0, "FDUSER1": 0.0, "FDUSER2": 0.0, "FDUSER3": 0.0, "FDUSER4": 0.0, "FDUSER5": 0.0, "FDUSER6": 0.0, "FDLASTBLOCK": 0.0, "FDCONTBLOCK": 0.0, "FDBASEBLOCK": 0.0, "FDPEAKBLOCK": 0.0, "FDBMAPBLOCK": 0.0, "FDHISTBLOCK": 0.0, "FD1DBLOCK": 0.0, "FDMONTH": 11.0, "FDDAY": 29.0, "FDYEAR": 2012.0, "FDHOURS": 11.0, "FDMINS": 33.0, "FDSECS": 33.0, "FDMCFLAG": 0.0, "FDNOISE": 0.0, "FDRANK": 0.0, "FDTEMPERATURE": 0.0, "FDPRESSURE": 0.0, "FD2DVIRGIN": 1.0, "FDTAU": 0.0, "FDDOMINFO": 0.0, "FDMETHINFO": 0.0, "FDSCORE": 0.0, "FDSCANS": 0.0, "FDSRCNAME": "", "FDUSERNAME": "", "FDOPERNAME": "Unknown Spectrometer", "FDTITLE": "Unknown Sample", "FDCOMMENT": "unknown.fid", "FDF2LABEL": "C13", "FDF2APOD": 1500.0, "FDF2SW": 50000.0, "FDF2OBS": 125.68099975585938, "FDF2OBSMID": 0.0, "FDF2ORIG": -12524.2470703125, "FDF2UNITS": 0.0, "FDF2QUADFLAG": 0.0, "FDF2FTFLAG": 0.0, "FDF2AQSIGN": 0.0, "FDF2CAR": 99.0, "FDF2CENTER": 751.0, "FDF2OFFPPM": 0.0, "FDF2P0": 0.0, "FDF2P1": 0.0, "FDF2APODCODE": 0.0, "FDF2APODQ1": 0.0, "FDF2APODQ2": 0.0, "FDF2APODQ3": 0.0, "FDF2LB": 0.0, "FDF2GB": 0.0, "FDF2GOFF": 0.0, "FDF2C1": 0.0, "FDF2APODDF": 0.0, "FDF2ZF": 0.0, "FDF2X1": 0.0, "FDF2XN": 0.0, "FDF2FTSIZE": 0.0, "FDF2TDSIZE": 1500.0, "FDDMXVAL": 0.0, "FDDMXFLAG": 0.0, "FDDELTATR": 0.0, "FDF1LABEL": "Y", "FDF1APOD": 0.0, "FDF1SW": 0.0, "FDF1OBS": 0.0, "FDF1OBSMID": 0.0, "FDF1ORIG": 0.0, "FDF1UNITS": 0.0, "FDF1FTFLAG": 0.0, "FDF1AQSIGN": 0.0, "FDF1QUADFLAG": 1.0, "FDF1CAR": 0.0, "FDF1CENTER": 1.0, "FDF1OFFPPM": 0.0, "FDF1P0": 0.0, "FDF1P1": 0.0, "FDF1APODCODE": 0.0, "FDF1APODQ1": 0.0, "FDF1APODQ2": 0.0, "FDF1APODQ3": 0.0, "FDF1LB": 0.0, "FDF1GB": 0.0, "FDF1GOFF": 0.0, "FDF1C1": 0.0, "FDF1ZF": 0.0, "FDF1X1": 0.0, "FDF1XN": 0.0, "FDF1FTSIZE": 0.0, "FDF1TDSIZE": 0.0, "FDF3LABEL": "Z", "FDF3APOD": 0.0, "FDF3OBS": 0.0, "FDF3OBSMID": 0.0, "FDF3SW": 0.0, "FDF3ORIG": 0.0, "FDF3FTFLAG": 0.0, "FDF3AQSIGN": 0.0, "FDF3SIZE": 1.0, "FDF3QUADFLAG": 1.0, "FDF3UNITS": 0.0, "FDF3P0": 0.0, "FDF3P1": 0.0, "FDF3CAR": 0.0, "FDF3CENTER": 1.0, "FDF3OFFPPM": 0.0, "FDF3APODCODE": 0.0, "FDF3APODQ1": 0.0, "FDF3APODQ2": 0.0, "FDF3APODQ3": 0.0, "FDF3LB": 0.0, "FDF3GB": 0.0, "FDF3GOFF": 0.0, "FDF3C1": 0.0, "FDF3ZF": 0.0, "FDF3X1": 0.0, "FDF3XN": 0.0, "FDF3FTSIZE": 0.0, "FDF3TDSIZE": 0.0, "FDF4LABEL": "A", "FDF4APOD": 0.0, "FDF4OBS": 0.0, "FDF4OBSMID": 0.0, "FDF4SW": 0.0, "FDF4ORIG": 0.0, "FDF4FTFLAG": 0.0, "FDF4AQSIGN": 0.0, "FDF4SIZE": 1.0, "FDF4QUADFLAG": 1.0, "FDF4UNITS": 0.0, "FDF4P0": 0.0, "FDF4P1": 0.0, "FDF4CAR": 0.0, "FDF4CENTER": 1.0, "FDF4OFFPPM": 0.0, "FDF4APODCODE": 0.0, "FDF4APODQ1": 0.0, "FDF4APODQ2": 0.0, "FDF4APODQ3": 0.0, "FDF4LB": 0.0, "FDF4GB": 0.0, "FDF4GOFF": 0.0, "FDF4C1": 0.0, "FDF4ZF": 0.0, "FDF4X1": 0.0, "FDF4XN": 0.0, "FDF4FTSIZE": 0.0, "FDF4TDSIZE": 0.0, } sample_data = np.array( [ 9.18992422e04 + 1.96469922e03j, 1.68844250e05 + 4.95034062e04j, -2.98273975e03 - 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3.27425873e02j, -5.72454529e02 - 1.40131454e02j, 3.52827026e02 - 7.38650131e01j, 3.74753296e02 - 1.93258362e02j, 4.56164398e01 - 3.16713028e01j, 1.43425339e02 - 2.59960999e02j, -4.25408325e02 + 5.49566772e02j, 1.69083206e02 + 6.11415100e01j, -6.58798981e01 - 1.76640076e02j, -3.27726898e02 - 3.25118927e02j, 6.82778137e02 - 2.59153839e02j, -1.78480362e02 - 1.71478867e02j, -3.50212769e02 - 3.00302124e02j, 4.43933990e02 - 3.79244293e02j, -3.57550842e02 - 1.64093597e02j, 2.59595093e02 - 1.74092468e02j, 4.97371368e01 - 1.41864655e02j, 3.06208099e02 + 1.87564804e02j, -3.26068451e02 + 2.96790371e01j, 6.34589500e01 - 2.62709656e02j, -1.71295639e02 - 2.08116882e02j, -2.71646301e02 + 7.28958054e01j, -1.83539642e02 - 1.56832458e02j, -1.56535065e02 - 7.83807297e01j, 1.70863586e02 - 3.24729156e02j, -2.33973694e02 + 4.81112556e01j, -1.72873428e02 - 8.22675629e01j, 4.33057800e02 + 1.00363686e02j, 1.16472267e02 - 1.24902008e02j, 4.00682617e02 - 1.27613930e02j, -2.99180206e02 - 3.05330017e02j, -4.01818298e02 + 1.30046906e02j, 2.05299362e02 + 7.93526535e01j, 2.93460205e02 + 2.58557873e01j, -1.97227310e02 + 4.90139694e01j, -2.36968872e02 + 3.45400909e02j, -5.16844215e01 - 2.53168976e02j, -2.23029541e02 - 1.33534821e02j, 6.28784790e02 - 3.06881653e02j, 1.32509949e02 - 8.48081360e01j, -3.99204590e02 + 5.15057602e01j, 4.79609718e01 - 2.11702499e02j, -5.65666260e02 + 5.33961304e02j, -7.46266022e01 + 1.04624435e02j, 2.22779022e02 + 2.27800110e02j, -2.02027954e02 - 1.60266769e02j, -2.62523987e02 - 1.43107395e01j, 9.34280701e01 - 1.56168762e02j, -3.23458466e02 + 5.42741577e02j, -1.91273224e02 - 1.21635277e02j, 2.18254471e02 + 1.06838371e02j, 1.43201294e02 - 1.70852921e02j, 1.30179993e02 + 2.19852280e02j, -8.80164261e01 - 4.34586731e02j, 8.24240570e01 + 1.76885223e02j, 1.79899414e02 + 3.84428711e02j, -4.13775757e02 - 3.93355064e01j, -2.41269394e02 + 3.20770386e02j, -2.06478683e02 - 1.85867119e01j, -2.22977356e02 - 1.43236618e02j, -1.23843185e02 + 4.04101227e02j, -1.81691849e02 - 1.53158401e02j, 7.19373703e-01 - 1.31245865e02j, -5.79166603e00 - 1.63938675e02j, -2.53848480e02 - 2.17035660e02j, -8.73610229e01 - 1.34577942e02j, 3.25433899e02 + 9.77111053e01j, 4.60783447e02 + 1.11171249e02j, -2.56267883e02 - 1.05058067e02j, -3.04175598e02 + 4.74232117e02j, -1.02717300e02 + 3.30013733e01j, -8.55819550e01 - 2.26815216e02j, 1.95798752e02 - 4.41647339e01j, -1.20185081e02 - 3.95738159e02j, 1.98436661e01 - 2.54043243e02j, 1.04915604e02 + 4.31397766e02j, 1.04907829e02 - 1.77826401e02j, -4.72596779e01 + 4.58275833e01j, -4.55034485e02 + 1.10285316e02j, 2.01823486e02 + 7.77416992e01j, 2.88368164e02 - 2.56557587e02j, 8.55042664e02 - 2.98766327e02j, 5.35639099e02 - 1.82158783e02j, -8.46877441e01 + 2.07375214e02j, 1.13086960e02 - 4.49238007e02j, 2.58388123e02 - 9.50965042e01j, -4.19604980e02 - 1.43600464e02j, 7.12577362e01 + 7.70488739e01j, -2.77476868e02 - 7.38676224e01j, 6.78761292e01 + 1.10161469e02j, 1.90277573e02 + 2.26245697e02j, 3.50744995e02 - 1.17142548e02j, -7.56636658e01 + 1.29099136e02j, 8.26774979e01 + 7.87411499e01j, 5.24200439e02 + 7.57050018e01j, -1.22951614e02 - 2.35046600e02j, 4.42810333e02 - 1.09615036e02j, ], dtype=np.complex64, ) def test_from_pipe(): # Arrange fid_direct = dat.FID1D( data=sample_data, spectral_width=50e3, carrier_freq=12_442.418975830078, label="C13", observation_freq=125_680_999.75585938, sample="Unknown Sample", pulse="unknown.fid", spectrometer="Unknown Spectrometer", timestamp=dt.datetime( year=2012, month=11, day=29, hour=11, minute=33, second=33, tzinfo=dt.UTC ), ) # Act fid_parsed = dat.FID1D._from_pipe(sample_pipedic, sample_data) # Assert assert fid_parsed == fid_direct def test_get_pipe(): # Arrange fid_direct = dat.FID1D( data=sample_data, spectral_width=50e3, carrier_freq=12_442.418975830078, label="C13", observation_freq=125_680_999.75585938, sample="Unknown Sample", pulse="unknown.fid", spectrometer="Unknown Spectrometer", timestamp=dt.datetime( year=2012, month=11, day=29, hour=11, minute=33, second=33, tzinfo=dt.UTC ), ) # Act pipedic = fid_direct._get_pipedic() # Assert float_keylist = [k for k, v in sample_pipedic.items() if isinstance(v, float)] other_keylist = [k for k, v in sample_pipedic.items() if not isinstance(v, float)] assert {k: pipedic[k] for k in other_keylist} == { k: sample_pipedic[k] for k in other_keylist } nptest.assert_allclose( np.array([pipedic[k] for k in float_keylist]), np.array([sample_pipedic[k] for k in float_keylist]), ) def test_from_udic(): # Arrange fid_direct = dat.FID1D( data=sample_data, spectral_width=50e3, carrier_freq=12_442.418975830078, label="C13", observation_freq=125_680_999.75585938, sample="", pulse="", spectrometer="", timestamp=dt.datetime.now(tz=dt.UTC).replace(microsecond=0), ) udic = ng.pipe.guess_udic(sample_pipedic, sample_data) # Act fid_parsed = dat.FID1D._from_udic(udic, sample_data) # Assert assert fid_parsed == fid_direct def test_get_udic(): # Arrange fid_direct = dat.FID1D( data=sample_data, spectral_width=50e3, carrier_freq=12_442.418975830078, label="C13", observation_freq=125_680_999.75585938, sample="", pulse="", spectrometer="", timestamp=dt.datetime.now(tz=dt.UTC).replace(microsecond=0), ) sample_udic = ng.pipe.guess_udic(sample_pipedic, sample_data) # Act udic = fid_direct._get_udic() # Assert assert udic == sample_udic # tmp_path is a pytest fixture (magic) provding an empty directory at runtime def test_file_save(tmp_path: Path): # Arrange fid = dat.FID1D._from_pipe(sample_pipedic, sample_data) # Act fid.to_file(tmp_path / "test.fid") fid_read = dat.FID1D.from_file(tmp_path / "test.fid") # Assert assert fid_read == fid