From 2f348575d478442174d5866edb68977ed1cdd174 Mon Sep 17 00:00:00 2001 From: Irfan Date: Fri, 9 Aug 2019 17:25:57 +0100 Subject: [PATCH 01/12] AKMA velocity scaling --- package/MDAnalysis/coordinates/TRJ.py | 17 +++- .../coordinates/test_netcdf.py | 75 +++++++++++++++++- .../MDAnalysisTests/data/Amber/ace_mbondi3.nc | Bin 0 -> 2892 bytes testsuite/MDAnalysisTests/datafiles.py | 3 +- 4 files changed, 90 insertions(+), 5 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 867d38ede20..f635ba1ca6d 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -504,7 +504,7 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # # checks for not-implemented features (other units would need to be - # hacked into MDAnalysis.units) + # hacked into MDAnalysis.units) TODO: extend to forces and velocities if self.trjfile.variables['time'].units.decode('utf-8') != "picosecond": raise NotImplementedError( "NETCDFReader currently assumes that the trajectory was written " @@ -515,8 +515,19 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): "NETCDFReader currently assumes that the trajectory was written " "with a length unit of Angstroem and not {0}.".format( self.trjfile.variables['coordinates'].units)) - if hasattr(self.trjfile.variables['coordinates'], 'scale_factor'): - raise NotImplementedError("scale_factors are not implemented") + + # Check for scale_factor attributes for all data variables and + # temporarily we only accept the case of velocities with + # scale_factor == 20.455 (Issue #2323) + for variable in self.trjfile.variables: + if hasattr(self.trjfile.variables[variable], 'scale_factor'): + scale_factor = self.trjfile.variables[variable].scale_factor + if variable == 'velocities' and scale_factor == 20.455: + self.units['velocity'] = 'Angstrom/AKMA' + else: + errmsg = "abitrary scale_factors are not implemented" + raise NotImplementedError(errmsg) + if n_atoms is not None and n_atoms != self.n_atoms: raise ValueError("Supplied n_atoms ({0}) != natom from ncdf ({1}). " "Note: n_atoms can be None and then the ncdf value " diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 94286896106..b33aa3ba35f 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -128,11 +128,84 @@ class TestNCDFReader_mmap_False(_NCDFReaderTest_mmap_False, RefVGV): pass - class TestNCDFReaderTZ2(_NCDFReaderTest, RefTZ2): pass +class TestNCDFReader3(object): + """NCDF trajectory with positions, forces and velocities + + Added to address Issue #2323 + """ + prec =3 + + coord_refs = np.array([ + [[-1.1455358, -2.0177484, -0.55771565], + [-0.19042611, -2.2511053, -1.0282656 ], + [0.53238064, -1.5778863, -0.56737846]], + [[-2.1551325, 4.0865736, -0.34680057], + [-1.1811734, 3.6655416, -0.09732878], + [-0.48546398, 4.4371443, 0.23238336]], + ], dtype=np.float32) + + frc_refs = np.array([ + [[-2.3246236, -0.0899322, -5.9270463], + [-7.7518754, 8.957417, -2.9766319], + [ 5.7622824, -4.733791, -4.0858593]], + [[ 6.1867957, 6.179768, -15.256828 ], + [ -9.173471, 5.9323792, 6.8299603], + [ -4.3352, 2.3313527, 0.8262475]] + ], dtype=np.float32) + + vel_refs = np.array([ + [[0.5800398, 1.5263301, -0.19728106], + [0.36014488, -0.22881219, 0.08708137], + [0.62902725, 0.06811271, -0.73194367]], + [[0.37188563, 0.13850331, -0.96506], + [-0.01777611, -0.0309779, 0.44891647], + [-0.06432493, 0.13316621, 0.1691637 ]] + ], dtype=np.float32) + + + @pytest.fixture(scope='class') + def universe(self): + return mda.Universe(PRMNCRST, NCDFvel) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_positions(self, universe, index, expected): + universe.trajectory[index] + assert_almost_equal(self.coord_refs[expected], + universe.atoms.positions[:3], self.prec) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_forces(self, universe, index, expected): + universe.trajectory[index] + assert_almost_equal(self.frc_refs[expected], + universe.atoms.forces[:3], self.prec) + + @pytest.mark.parameterize('index,expected', ((0, 0), (8, 1))) + def test_velocities(self, universe, index, expected): + """Here we multiply the velocities by 20.455 to match the value of + `scale_factor` + """ + universe.trajectory[index] + assert_almost_equal(self.vel_refs[expected] * 20.455, + universe.atoms.velocities[:3], self.prec) + + @pytest.mark.parameterize('index,expected', ((0, 5.0), (8, 45.0))) + def test_time(self, universe, index, expected): + assert_almost_equal(expected, universe.trajectory[index].time, + self.prec) + + def test_nframes(self, universe): + assert_equal(10, universe.trajectory.n_frames) + + def test_dt(self, universe): + ref = 0.02 + assert_almost_equal(ref, universe.trajectory.dt, self.prec) + assert_almost_equal(ref, universe.trajectory.ts.dt, self.prec) + + class TestNCDFReader2(object): """NCDF Trajectory with positions and forces. diff --git a/testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc b/testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc new file mode 100644 index 0000000000000000000000000000000000000000..f5175eb1257fb7e8395d928398f03c67c0fda2ef GIT binary patch literal 2892 zcmaJ?2~-qU7Hyk-5l|Gx4WbT`L>3K#1nU1P5J3SEMKP{m(`pmwW@!{qG&GJ9P*7ZO zLl!{<35uYCcK!cLmLNiKR6J^=H7ck;#4%yf5twR%XEHfw=AZN4f4|-8`15PXd8XM3ihZpH6KL`y#@{;UVgiKwvcDTPco; 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zeR#^xOF51Azrmy9XfiNYNJ^wd^qzT-=v$Xcn70A}NdI98>Y;V;ag8;oJ@TLEbBA8k zzM&KssKW8;MIK0X>m~M#?uM%uEyC6pV}Va$Z#FuU+3ICD@6E<8U%*~DWUR+onU_Bt07T1|E>oqHdx zpH@e$2w4s)rRQ*b;tTAT`3f3DC>ZC$GCKE}C6kr75#%hdfq@Dy5}SDkU+Y)k_R@9}6?#%}817s<7YKVy z5KQZY(G3|`TAYe2G#ne0>nSD>R!3cB+phs!t5Q(o+dRo>GZgvVEV zBT2*nNSo{r-VCm!oXkS7kb8=!&dES}329*3v$epc>ns=(6o8IoN21#rxvaU-9PskQ zF`&KbH8Psh!kHFqquovnF$?2snfYER%t`kn++6(!oTtK-n{NA>%>1#Ju6lZraZK1o zB>N&5UH!K=)|HiUk*O5fJ)dR<3T81mtLC}!-$|IHx(%!;a|p9DsC#iLsL4W*`RFpJ zpJ4~5eg5Ur7A3q_l73JNl{LY$hkZi)gn#Bq2V7+_XJo>7-mMe0m@O_MCHo$yYCtz`zOQ zU6vP8hz2=BdZVlm@C-3A6B!zAc0s+zcwTxEOI`Z{Az?t@Cbm%cx_Q!yws6S0f z?;kJ&;XN<0U79Do*f|%6kNXW*dKA-kai%coxh zNo8tGqH906(6yw9lTYsF#@40K?ETU7qjWuzQq@C`cX$Su@9yDrbsWg1=A&3Sc!04l z=;88i#4yLTw$R6oeVB=s6leLiQaY` z(AJN3+#L;NCtksTwq6|AWQ$E7Yz3wzM?wC>&A8lUGu0oOjZNKGfv!ns(8`NV09CTU zUb>1p*z_1&1?JSo&f{!*d&#?y2|gFj>cb2E9IQ%(*wCNRZu a Date: Sat, 10 Aug 2019 23:38:05 +0100 Subject: [PATCH 02/12] Fixes and tests --- package/MDAnalysis/coordinates/TRJ.py | 76 +- .../coordinates/test_netcdf.py | 168 +- .../MDAnalysisTests/data/Amber/ace_tip3p.nc | Bin 0 -> 504828 bytes .../data/Amber/ace_tip3p.parm7 | 2892 +++++++++++++++++ testsuite/MDAnalysisTests/datafiles.py | 7 +- 5 files changed, 3043 insertions(+), 100 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc create mode 100644 testsuite/MDAnalysisTests/data/Amber/ace_tip3p.parm7 diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index f635ba1ca6d..6f226560a70 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -448,6 +448,9 @@ class NCDFReader(base.ReaderBase): kwarg `delta` renamed to `dt`, for uniformity with other Readers. .. versionchanged:: 0.17.0 Uses :mod:`scipy.io.netcdf` and supports the *mmap* kwarg. + .. versionchanged:: 0.20.0 + Now reads scale_factors for coordinates, forces and evelocities. + Timestep variables are now reported in standard MDAnalysis units. """ @@ -458,9 +461,18 @@ class NCDFReader(base.ReaderBase): 'length': 'Angstrom', 'velocity': 'Angstrom/ps', 'force': 'kcal/(mol*Angstrom)'} + _Timestep = Timestep def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): + + def verify_units(eval_unit, expected_units): + if eval_unit.decode('utf-8') not in expected_units: + errmsg = ("NETCDFReader currently assumes that the trajectory " + "was written in units of {0} instead of {1}".format( + expected_units, eval_unit.decode('utf-8'))) + raise NotImplementedError(errmsg) + self._mmap = mmap super(NCDFReader, self).__init__(filename, **kwargs) @@ -504,28 +516,27 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # # checks for not-implemented features (other units would need to be - # hacked into MDAnalysis.units) TODO: extend to forces and velocities - if self.trjfile.variables['time'].units.decode('utf-8') != "picosecond": - raise NotImplementedError( - "NETCDFReader currently assumes that the trajectory was written " - "with a time unit of picoseconds and not {0}.".format( - self.trjfile.variables['time'].units)) - if self.trjfile.variables['coordinates'].units.decode('utf-8') != "angstrom": - raise NotImplementedError( - "NETCDFReader currently assumes that the trajectory was written " - "with a length unit of Angstroem and not {0}.".format( - self.trjfile.variables['coordinates'].units)) + # hacked into MDAnalysis.units) + verify_units(self.trjfile.variables['time'].units, 'picosecond') + verify_units(self.trjfile.variables['coordinates'].units, 'angstrom') # Check for scale_factor attributes for all data variables and - # temporarily we only accept the case of velocities with - # scale_factor == 20.455 (Issue #2323) + # store this to multiply through later (Issue #2323) + self.scale_factors = {'time': 1.0, + 'cell_lengths': 1.0, + 'cell_angles': 1.0, + 'coordinates': 1.0, + 'velocities': 1.0, + 'forces': 1.0 } + for variable in self.trjfile.variables: if hasattr(self.trjfile.variables[variable], 'scale_factor'): - scale_factor = self.trjfile.variables[variable].scale_factor - if variable == 'velocities' and scale_factor == 20.455: - self.units['velocity'] = 'Angstrom/AKMA' + if variable in self.scale_factors: + scale_factor = self.trjfile.variables[variable].scale_factor + self.scale_factors[variable] = scale_factor else: - errmsg = "abitrary scale_factors are not implemented" + errmsg = ("scale_factors for variable {0} are " + "not implemented".format(variable)) raise NotImplementedError(errmsg) if n_atoms is not None and n_atoms != self.n_atoms: @@ -534,9 +545,22 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): "is used!".format(n_atoms, self.n_atoms)) self.has_velocities = 'velocities' in self.trjfile.variables + if self.has_velocities: + verify_units(self.trjfile.variables['velocities'].units, + ('angstrom/picosecond', 'angstrom/ps')) + self.has_forces = 'forces' in self.trjfile.variables + if self.has_forces: + verify_units(self.trjfile.variables['forces'].units, + ('kilocalorie/mole/angstrom', 'kcal/mol/angstrom')) self.periodic = 'cell_lengths' in self.trjfile.variables + if self.periodic: + verify_units(self.trjfile.variables['cell_lengths'].units, + ('angstrom',)) + verify_units(self.trjfile.variables['cell_angles'].units, + ('degree', 'degrees')) + self._current_frame = 0 self.ts = self._Timestep(self.n_atoms, @@ -566,15 +590,21 @@ def _read_frame(self, frame): raise IndexError("frame index must be 0 <= frame < {0}".format( self.n_frames)) # note: self.trjfile.variables['coordinates'].shape == (frames, n_atoms, 3) - ts._pos[:] = self.trjfile.variables['coordinates'][frame] - ts.time = self.trjfile.variables['time'][frame] + ts._pos[:] = (self.trjfile.variables['coordinates'][frame] * + self.scale_factors['coordinates']) + ts.time = (self.trjfile.variables['time'][frame] * + self.scale_factors['time']) if self.has_velocities: - ts._velocities[:] = self.trjfile.variables['velocities'][frame] + ts._velocities[:] = (self.trjfile.variables['velocities'][frame] * + self.scale_factors['velocities']) if self.has_forces: - ts._forces[:] = self.trjfile.variables['forces'][frame] + ts._forces[:] = (self.trjfile.variables['forces'][frame] * + self.scale_factors['forces']) if self.periodic: - ts._unitcell[:3] = self.trjfile.variables['cell_lengths'][frame] - ts._unitcell[3:] = self.trjfile.variables['cell_angles'][frame] + ts._unitcell[:3] = (self.trjfile.variables['cell_lengths'][frame] * + self.scale_factors['cell_lengths']) + ts._unitcell[3:] = (self.trjfile.variables['cell_angles'][frame] * + self.scale_factors['cell_angles']) if self.convert_units: self.convert_pos_from_native(ts._pos) # in-place ! self.convert_time_from_native( diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index b33aa3ba35f..d9ff2607a95 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -35,7 +35,8 @@ ) from MDAnalysisTests.datafiles import (PFncdf_Top, PFncdf_Trj, - GRO, TRR, XYZ_mini) + GRO, TRR, XYZ_mini, + PRM_NCBOX, TRJ_NCBOX) from MDAnalysisTests.coordinates.test_trj import _TRJReaderTest from MDAnalysisTests.coordinates.reference import (RefVGV, RefTZ2) from MDAnalysisTests import make_Universe @@ -132,80 +133,6 @@ class TestNCDFReaderTZ2(_NCDFReaderTest, RefTZ2): pass -class TestNCDFReader3(object): - """NCDF trajectory with positions, forces and velocities - - Added to address Issue #2323 - """ - prec =3 - - coord_refs = np.array([ - [[-1.1455358, -2.0177484, -0.55771565], - [-0.19042611, -2.2511053, -1.0282656 ], - [0.53238064, -1.5778863, -0.56737846]], - [[-2.1551325, 4.0865736, -0.34680057], - [-1.1811734, 3.6655416, -0.09732878], - [-0.48546398, 4.4371443, 0.23238336]], - ], dtype=np.float32) - - frc_refs = np.array([ - [[-2.3246236, -0.0899322, -5.9270463], - [-7.7518754, 8.957417, -2.9766319], - [ 5.7622824, -4.733791, -4.0858593]], - [[ 6.1867957, 6.179768, -15.256828 ], - [ -9.173471, 5.9323792, 6.8299603], - [ -4.3352, 2.3313527, 0.8262475]] - ], dtype=np.float32) - - vel_refs = np.array([ - [[0.5800398, 1.5263301, -0.19728106], - [0.36014488, -0.22881219, 0.08708137], - [0.62902725, 0.06811271, -0.73194367]], - [[0.37188563, 0.13850331, -0.96506], - [-0.01777611, -0.0309779, 0.44891647], - [-0.06432493, 0.13316621, 0.1691637 ]] - ], dtype=np.float32) - - - @pytest.fixture(scope='class') - def universe(self): - return mda.Universe(PRMNCRST, NCDFvel) - - @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) - def test_positions(self, universe, index, expected): - universe.trajectory[index] - assert_almost_equal(self.coord_refs[expected], - universe.atoms.positions[:3], self.prec) - - @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) - def test_forces(self, universe, index, expected): - universe.trajectory[index] - assert_almost_equal(self.frc_refs[expected], - universe.atoms.forces[:3], self.prec) - - @pytest.mark.parameterize('index,expected', ((0, 0), (8, 1))) - def test_velocities(self, universe, index, expected): - """Here we multiply the velocities by 20.455 to match the value of - `scale_factor` - """ - universe.trajectory[index] - assert_almost_equal(self.vel_refs[expected] * 20.455, - universe.atoms.velocities[:3], self.prec) - - @pytest.mark.parameterize('index,expected', ((0, 5.0), (8, 45.0))) - def test_time(self, universe, index, expected): - assert_almost_equal(expected, universe.trajectory[index].time, - self.prec) - - def test_nframes(self, universe): - assert_equal(10, universe.trajectory.n_frames) - - def test_dt(self, universe): - ref = 0.02 - assert_almost_equal(ref, universe.trajectory.dt, self.prec) - assert_almost_equal(ref, universe.trajectory.ts.dt, self.prec) - - class TestNCDFReader2(object): """NCDF Trajectory with positions and forces. @@ -268,6 +195,97 @@ def test_dt(self, u): assert_almost_equal(ref, u.trajectory.dt, self.prec) assert_almost_equal(ref, u.trajectory.ts.dt, self.prec) + def test_box(self, u): + ref = np.array([0., 0., 0., 0., 0., 0.], dtype=np.float32) + for ts in u.trajectory: + assert_equal(ref, ts.dimensions) + + +class TestNCDFReader3(object): + """NCDF trajectory with box, positions, forces and velocities + + Added to address Issue #2323 + """ + prec = 3 + + coord_refs = np.array([ + [[15.249873, 12.578178, 15.191731], + [14.925511, 13.58888, 14.944009], + [15.285703, 14.3409605, 15.645962]], + [[14.799454, 15.214347, 14.714555], + [15.001984, 15.870884, 13.868363], + [16.03358, 16.183628, 14.02995]] + ], dtype=np.float32) + + frc_refs = np.array([ + [[8.583388, 1.8023694, -15.0033455], + [-21.594835, 39.09166, 6.567963], + [4.363016, -12.135163, 4.4775457]], + [[-10.106646, -7.870829, -10.385734], + [7.23599, -12.366022, -9.106191], + [-4.637955, 11.597565, -6.463743]] + ], dtype=np.float32) + + vel_refs = np.array([ + [[-0.5301689, -0.16311595, -0.31390688], + [0.00188578, 0.02513031, -0.2687525], + [0.84072256, 0.09402391, -0.7457009]], + [[-1.7773226, 1.2307, 0.50276583], + [-0.13532305, 0.1355039, -0.05567304], + [-0.6182481, 1.6396415, 0.46686798]] + ], dtype=np.float32) + + box_refs = np.array([ + [28.81876287, 28.27875261, 27.72616397, 90., 90., 90.], + [27.06266081, 26.55555665, 26.03664058, 90., 90., 90.] + ], dtype=np.float32) + + @pytest.fixture(scope='class') + def universe(self): + return mda.Universe(PRM_NCBOX, TRJ_NCBOX) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_positions(self, universe, index, expected): + universe.trajectory[index] + assert_almost_equal(self.coord_refs[expected], + universe.atoms.positions[:3], self.prec) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_forces(self, universe, index, expected): + """Here we multiply the forces by 4.184 to convert from + kcal to kj + """ + universe.trajectory[index] + assert_almost_equal(self.frc_refs[expected] * 4.184, + universe.atoms.forces[:3], self.prec) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_velocities(self, universe, index, expected): + """Here we multiply the velocities by 20.455 to match the value of + `scale_factor` + """ + universe.trajectory[index] + assert_almost_equal(self.vel_refs[expected] * 20.455, + universe.atoms.velocities[:3], self.prec) + + @pytest.mark.parametrize('index,expected', ((0, 1.0), (8, 9.0))) + def test_time(self, universe, index, expected): + assert_almost_equal(expected, universe.trajectory[index].time, + self.prec) + + def test_nframes(self, universe): + assert_equal(10, universe.trajectory.n_frames) + + def test_dt(self, universe): + ref = 1.0 + assert_almost_equal(ref, universe.trajectory.dt, self.prec) + assert_almost_equal(ref, universe.trajectory.ts.dt, self.prec) + + @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) + def test_box(self, universe, index, expected): + universe.trajectory[index] + assert_almost_equal(self.box_refs[expected], universe.dimensions) + class _NCDFWriterTest(object): prec = 5 diff --git a/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc b/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc new file mode 100644 index 0000000000000000000000000000000000000000..ef1bd0a1d7cd0edb31db703f9ec7542e1fdfe52c GIT binary patch literal 504828 zcmaI81y~mE`YntKh=PcK3Rr-FqJoNnh`jegLQp_NM8N<_B^5A0lYHjlOij9r;-}m;Lp0fY<J&v2!s$Gf$gZ*%}{rIR39J|LLQ@H~%}& zf7d*ZB-+l4-k$;}y`{#^p+BkFk*E_6CZOk1k{&vpaXZ~*g8T0?Qdi;04 z{B5VdWo5SBROW~KpZUd>vbviMO!JtA#_Q1&r%0aIoPd%x7$e#g8#)l#Qdu_c|JKx1jdcN_4%xfojO1A~zA2 zXI)0i=yp^^IiljX47$Co(bD!CC0;YpaV!e;CcJ16)JCUn1)A<1LFj_Txb;96^!#jzHo&XYiulOX!fJV1t8C~71Pae4L_61P>Ns{9Qu zv5O-63l~by&PCAfUkGi`La6ox0zB6v+8_%7C+8r5^ELc+^$^(82Dj8z2=}u>SJ!EH z-s?tGT{SMfGlAEdaRgjCiLR-(NQ+QJL5>lG}my zi8!S8FNQmhI{J&Nklnl$j!ojo48DVUZf8_f+adJ=2dd7>p=6;sGK}O=v#k^Lja>-e 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8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 02e55c2512d..42bd86c17ee 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -95,7 +95,8 @@ "PRMncdf", "TRJncdf", "NCDF", # Amber (netcdf) "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces "PRMcs", # Amber (format, Issue 1331) - "PRMNCRST", "NCDFvel", # Amber top and ncdf with positions/forces/velocities + "PRMNCRST", # Amber ncrst with positions/forces/velocities + "PRM_NCBOX", "TRJ_NCBOX", # Amber parm7 + nc w/ pos/forces/vels/box "PRMNEGATIVE", # Amber negative ATOMIC_NUMBER (Issue 2306) "PRMErr1", "PRMErr2", "PRMErr3", # Amber TOP files to check raised errors "PQR", # PQR v1 @@ -346,7 +347,9 @@ PRMcs = resource_filename(__name__, 'data/Amber/chitosan.prmtop') PRMNCRST = resource_filename(__name__, 'data/Amber/ace_mbondi3.parm7') -NCDFvel = resource_filename(__name__, 'data/Amber/ace_mbondi3.nc') + +PRM_NCBOX = resource_filename(__name__, 'data/Amber/ace_tip3p.parm7') +TRJ_NCBOX = resource_filename(__name__, 'data/Amber/ace_tip3p.nc') PRMNEGATIVE = resource_filename(__name__, 'data/Amber/ace_mbondi3.negative.parm7') From ef879bb9fecd2a6ca574e72c2ad684b0ff860437 Mon Sep 17 00:00:00 2001 From: Irfan Date: Sun, 11 Aug 2019 14:00:10 +0100 Subject: [PATCH 03/12] More netcdf tests --- .../coordinates/test_netcdf.py | 103 ++++++++++++++++++ 1 file changed, 103 insertions(+) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index d9ff2607a95..95a0103dc25 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -287,6 +287,109 @@ def test_box(self, universe, index, expected): assert_almost_equal(self.box_refs[expected], universe.dimensions) +class _NCDFGenerator(object): + """A basic modular ncdf writer based on :class:`NCDFWriter`""" + + def create_ncrst(self, params): + # Create under context manager + with netcdf.netcdf_file(params['filename'], mode='w', + version=params['version_byte']) as ncdf: + # Top level attributes + if params['Conventions']: + setattr(ncdf, 'Conventions', params['Conventions']) + if params['ConventionVersion']: + setattr(ncdf, 'ConventionVersion', + params['ConventionVersion']) + if params['program']: + setattr(ncdf, 'program', params['program']) + if params['programVersion']: + setattr(ncdf, 'programVersion', params['programVersion']) + + # Dimensions + if params['n_atoms']: + ncdf.createDimension('atom', params['n_atoms']) + if params['spatial']: + ncdf.createDimension('spatial', params['spatial']) + if params['time']: + ncdf.createDimension('time', 1) + if params['frame']: + ncdf.createDimension('frame', None) + ncdf.createDimension('label', 5) + ncdf.createDimension('cell_spatial', 3) + ncdf.createDimension('cell_angular', 3) + + # Variables + if params['time']: + time = ncdf.createVariable('time', 'd', ('time',)) + setattr(time, 'units', params['time']) + time[:] = 1.0 + # Spatial or atom dependent variables + if (params['spatial']) and (params['n_atoms']): + if params['coords']: + if params['frame']: + coords = ncdf.createVariable('coordinates', 'f4', + ('frame', 'atom', + 'spatial')) + else: + coords = ncdf.createVariable('coordinates', 'f8', + ('atom', 'spatial')) + setattr(coords, 'units', params['coords']) + # Need to fix + coords[:] = np.asarray(range(params['spatial']), + dtype=np.float32) + spatial = ncdf.createVariable('spatial', 'c', ('spatial',)) + spatial[:] = np.asarray(list('xyz')[:params['spatial']]) + if params['frame']: + velocs = ncdf.createVariable('velocities', 'f4', + ('frame', 'atom', 'spatial')) + forces = ncdf.createVariable('forces', 'f4', + ('frame', 'atom', 'spatial')) + else: + velocs = ncdf.createVariable('velocities', 'f8', + ('atom', 'spatial')) + forces = ncdf.createVariable('forces', 'f8', + ('atom', 'spatial')) + setattr(velocs, 'units', 'angstrom/picosecond') + setattr(forces, 'units', 'kilocalorie/mole/angstrom') + velocs[:] = np.asarray(range(params['spatial']), + dtype=np.float32) + forces[:] = np.asarray(range(params['spatial']), + dtype=np.float32) + + # self.scale_factor overrides which variable gets a scale_factor + if params['scale_factor']: + setattr(ncdf.variables[params['scale_factor']], + 'scale_factor', 2.0) + + def gen_params(self, keypair=None): + """Generate writer parameters, keypair can be used to overwrite + given dictonary entries (expects dictionary) + """ + + params = { + 'filename': 'test.ncrst', + 'version_byte': 2, + 'Conventions': 'AMBER', + 'ConventionVersion': '1.0', + 'program': 'mda test_writer', + 'programVersion': 'V42', + 'n_atoms': 1, + 'spatial': 3, + 'coords': 'angstrom', + 'time': 'picosecond', + 'scale_factor': None, + 'frame': None + } + + if keypair: + for entry in keypair: + params[entry] = keypair[entry] + + return params + + + + class _NCDFWriterTest(object): prec = 5 From 2e2611d7785c5b72a9279890ab4a18bd336346f8 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Thu, 15 Aug 2019 08:13:18 +0100 Subject: [PATCH 04/12] adds some tests --- .../coordinates/test_netcdf.py | 21 ++++++++++++++++++- 1 file changed, 20 insertions(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 95a0103dc25..1eb3e50542e 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -323,6 +323,14 @@ def create_ncrst(self, params): time = ncdf.createVariable('time', 'd', ('time',)) setattr(time, 'units', params['time']) time[:] = 1.0 + cell_spatial = ncdf.createVariable('cell_spatial', 'c', + ('cell_spatial', )) + cell_spatial[:] = np.asarray(list('abc')) + cell_angular = ncdf.createVariable('cell_angular', 'c', + ('cell_angular', 'label')) + cell_angular[:] np.asarray([list('alpha'), list('beta'), + list('gamma')]) + # Spatial or atom dependent variables if (params['spatial']) and (params['n_atoms']): if params['coords']: @@ -334,7 +342,6 @@ def create_ncrst(self, params): coords = ncdf.createVariable('coordinates', 'f8', ('atom', 'spatial')) setattr(coords, 'units', params['coords']) - # Need to fix coords[:] = np.asarray(range(params['spatial']), dtype=np.float32) spatial = ncdf.createVariable('spatial', 'c', ('spatial',)) @@ -344,13 +351,25 @@ def create_ncrst(self, params): ('frame', 'atom', 'spatial')) forces = ncdf.createVariable('forces', 'f4', ('frame', 'atom', 'spatial')) + cell_lengths = ncdf.createVariable('cell_lengths', 'f8', + ('frame', 'cell_spatial')) + cell_angles = ncdf.createVariable('cell_angles', 'f8', + ('frame', 'cell_angular')) else: + cell_lengths = ncdf.createVariable('cell_lengths', 'f8', + ('cell_spatial',)) + cell_angles = ncdf.createVariable('cell_angles', 'f8', + ('cell_angular',)) velocs = ncdf.createVariable('velocities', 'f8', ('atom', 'spatial')) forces = ncdf.createVariable('forces', 'f8', ('atom', 'spatial')) setattr(velocs, 'units', 'angstrom/picosecond') setattr(forces, 'units', 'kilocalorie/mole/angstrom') + setattr(cell_lengths, 'units', 'angstrom') + setattr(cell_angles, 'units', 'degree') + cell_lengths[:] = + cell_angles[:] = velocs[:] = np.asarray(range(params['spatial']), dtype=np.float32) forces[:] = np.asarray(range(params['spatial']), From ae2cbd72db253cda6a308be8ef6276fa6febd1cf Mon Sep 17 00:00:00 2001 From: Irfan Date: Thu, 15 Aug 2019 11:14:32 +0100 Subject: [PATCH 05/12] Fixes the NCDFGenerator --- .../coordinates/test_netcdf.py | 80 +++++++++++++------ 1 file changed, 56 insertions(+), 24 deletions(-) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 1eb3e50542e..b782ba5ee5d 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -98,6 +98,7 @@ class _NCDFReaderTest_mmap_None(_NCDFReaderTest): def universe(self): return mda.Universe(self.topology, self.filename, mmap=None) + class _NCDFReaderTest_mmap_True(_NCDFReaderTest): @pytest.fixture() def universe(self): @@ -107,6 +108,7 @@ def test_mmap_kwarg(self, universe): # default is None assert universe.trajectory._mmap == True + class _NCDFReaderTest_mmap_False(_NCDFReaderTest): @pytest.fixture() def universe(self): @@ -119,12 +121,15 @@ def test_mmap_kwarg(self, universe): class TestNCDFReader(_NCDFReaderTest, RefVGV): pass + class TestNCDFReader_mmap_None(_NCDFReaderTest_mmap_None, RefVGV): pass + class TestNCDFReader_mmap_True(_NCDFReaderTest_mmap_True, RefVGV): pass + class TestNCDFReader_mmap_False(_NCDFReaderTest_mmap_False, RefVGV): pass @@ -288,9 +293,11 @@ def test_box(self, universe, index, expected): class _NCDFGenerator(object): - """A basic modular ncdf writer based on :class:`NCDFWriter`""" + """A class for generating abitrary ncdf files and exhaustively test + edge cases which might not be found in the wild""" def create_ncrst(self, params): + """A basic modular ncdf writer based on :class:`NCDFWriter`""" # Create under context manager with netcdf.netcdf_file(params['filename'], mode='w', version=params['version_byte']) as ncdf: @@ -306,14 +313,14 @@ def create_ncrst(self, params): setattr(ncdf, 'programVersion', params['programVersion']) # Dimensions + if params['frame']: + ncdf.createDimension('frame', None) if params['n_atoms']: ncdf.createDimension('atom', params['n_atoms']) if params['spatial']: ncdf.createDimension('spatial', params['spatial']) if params['time']: ncdf.createDimension('time', 1) - if params['frame']: - ncdf.createDimension('frame', None) ncdf.createDimension('label', 5) ncdf.createDimension('cell_spatial', 3) ncdf.createDimension('cell_angular', 3) @@ -328,34 +335,32 @@ def create_ncrst(self, params): cell_spatial[:] = np.asarray(list('abc')) cell_angular = ncdf.createVariable('cell_angular', 'c', ('cell_angular', 'label')) - cell_angular[:] np.asarray([list('alpha'), list('beta'), - list('gamma')]) + cell_angular[:] = np.asarray([list('alpha'), list('beta'), + list('gamma')]) # Spatial or atom dependent variables if (params['spatial']) and (params['n_atoms']): - if params['coords']: - if params['frame']: - coords = ncdf.createVariable('coordinates', 'f4', - ('frame', 'atom', - 'spatial')) - else: - coords = ncdf.createVariable('coordinates', 'f8', - ('atom', 'spatial')) - setattr(coords, 'units', params['coords']) - coords[:] = np.asarray(range(params['spatial']), - dtype=np.float32) spatial = ncdf.createVariable('spatial', 'c', ('spatial',)) spatial[:] = np.asarray(list('xyz')[:params['spatial']]) if params['frame']: + if params['coords']: + coords = ncdf.createVariable('coordinates', 'f4', + ('frame', 'atom', + 'spatial')) velocs = ncdf.createVariable('velocities', 'f4', ('frame', 'atom', 'spatial')) forces = ncdf.createVariable('forces', 'f4', ('frame', 'atom', 'spatial')) cell_lengths = ncdf.createVariable('cell_lengths', 'f8', - ('frame', 'cell_spatial')) + ('frame', + 'cell_spatial')) cell_angles = ncdf.createVariable('cell_angles', 'f8', - ('frame', 'cell_angular')) + ('frame', + 'cell_angular')) else: + if params['coords']: + coords = ncdf.createVariable('coordinates', 'f8', + ('atom', 'spatial')) cell_lengths = ncdf.createVariable('cell_lengths', 'f8', ('cell_spatial',)) cell_angles = ncdf.createVariable('cell_angles', 'f8', @@ -364,16 +369,41 @@ def create_ncrst(self, params): ('atom', 'spatial')) forces = ncdf.createVariable('forces', 'f8', ('atom', 'spatial')) + + # Set units + if params['coords']: + setattr(coords, 'units', params['coords']) setattr(velocs, 'units', 'angstrom/picosecond') setattr(forces, 'units', 'kilocalorie/mole/angstrom') setattr(cell_lengths, 'units', 'angstrom') setattr(cell_angles, 'units', 'degree') - cell_lengths[:] = - cell_angles[:] = - velocs[:] = np.asarray(range(params['spatial']), - dtype=np.float32) - forces[:] = np.asarray(range(params['spatial']), - dtype=np.float32) + + # Assign value + if params['frame']: + for index in range(params['frame']): + if params['coords']: + coords[index, :] = np.asarray( + range(params['spatial']), dtype=np.float32) + cell_lengths[index, :] = np.array([20., 20., 20.], + dtype=np.float32) + cell_angles[index, :] = np.array([90., 90., 90.], + dtype=np.float32) + velocs[index, :] = np.asarray(range(params['spatial']), + dtype=np.float32) + forces[index, :] = np.asarray(range(params['spatial']), + dtype=np.float32) + else: + if params['coords']: + coords[:] = np.asarray(range(params['spatial']), + dtype=np.float32) + cell_lengths[:] = np.array([20., 20., 20.], + dtype=np.float32) + cell_angles[:] = np.array([90., 90., 90.], + dtype=np.float32) + velocs[:] = np.asarray(range(params['spatial'], + dtype=np.float32)) + forces[:] = np.asarray(range(params['spatial'], + dtype=np.float32)) # self.scale_factor overrides which variable gets a scale_factor if params['scale_factor']: @@ -407,6 +437,8 @@ def gen_params(self, keypair=None): return params +class TestNCDFReader_Errors(_NCDFGenerator): + class _NCDFWriterTest(object): From 170be291a464eeb1acd6ee642df282df3b0e9167 Mon Sep 17 00:00:00 2001 From: Irfan Date: Thu, 15 Aug 2019 17:28:23 +0100 Subject: [PATCH 06/12] Adds exceptions + fixes tests --- package/MDAnalysis/coordinates/TRJ.py | 131 ++++++++---- .../coordinates/test_netcdf.py | 194 +++++++++++++++--- 2 files changed, 266 insertions(+), 59 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 6f226560a70..ae3d739cbdd 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -154,7 +154,7 @@ """ from __future__ import (absolute_import, division, print_function, unicode_literals) - +import scipy.io.netcdf import numpy as np import warnings import errno @@ -167,7 +167,6 @@ logger = logging.getLogger("MDAnalysis.coordinates.AMBER") -import scipy.io.netcdf try: import netCDF4 @@ -175,6 +174,7 @@ netCDF4 = None logger.warning("netCDF4 is not available. Writing AMBER ncdf files will be slow.") + class Timestep(base.Timestep): """AMBER trajectory Timestep. @@ -422,7 +422,7 @@ class NCDFReader(base.ReaderBase): Current limitations: * only trajectories with time in ps and lengths in Angstroem are processed - * scale_factors are not supported (and not checked) + * scale_factors are supported but are not kept for writing The NCDF reader uses :mod:`scipy.io.netcdf` and therefore :mod:`scipy` must be installed. It supports the *mmap* keyword argument (when reading): @@ -449,8 +449,10 @@ class NCDFReader(base.ReaderBase): .. versionchanged:: 0.17.0 Uses :mod:`scipy.io.netcdf` and supports the *mmap* kwarg. .. versionchanged:: 0.20.0 - Now reads scale_factors for coordinates, forces and evelocities. - Timestep variables are now reported in standard MDAnalysis units. + Now reads scale_factors for expected AMBER convention variables. + Timestep variables now adhere standard MDAnalysis units, with 0.19.2 + and earlier versions, velocities would have often been reported in + values of angstrom/AKMA time units (Issue #2323) """ @@ -470,7 +472,7 @@ def verify_units(eval_unit, expected_units): if eval_unit.decode('utf-8') not in expected_units: errmsg = ("NETCDFReader currently assumes that the trajectory " "was written in units of {0} instead of {1}".format( - expected_units, eval_unit.decode('utf-8'))) + expected_units, eval_unit.decode('utf-8'))) raise NotImplementedError(errmsg) self._mmap = mmap @@ -480,45 +482,106 @@ def verify_units(eval_unit, expected_units): self.trjfile = scipy.io.netcdf.netcdf_file(self.filename, mmap=self._mmap) - if not ('AMBER' in self.trjfile.Conventions.decode('utf-8').split(',') or - 'AMBER' in self.trjfile.Conventions.decode('utf-8').split()): + # AMBER NetCDF files should always have a convention + try: + conventions = self.trjfile.Conventions + if not ('AMBER' in conventions.decode('utf-8').split(',') or + 'AMBER' in conventions.decode('utf-8').split()): + errmsg = ("NCDF trajectory {0} does not conform to AMBER " + "specifications, " + "http://ambermd.org/netcdf/nctraj.xhtml " + "('AMBER' must be one of the token in attribute " + "Conventions)".format(self.filename)) + logger.fatal(errmsg) + raise TypeError(errmsg) + except AttributeError: + errmsg = "NCDF trajectory {0} is missing Conventions".format( + self.filename) + logger.fatal(errmsg) + raise AttributeError(errmsg) + + # AMBER NetCDF files should also have a ConventionVersion + try: + ConventionVersion = self.trjfile.ConventionVersion.decode('utf-8') + if not ConventionVersion == self.version: + wmsg = ("NCDF trajectory format is {0!s} but the reader " + "implements format {1!s}".format( + self.trjfile.ConventionVersion, self.version)) + warnings.warn(wmsg) + logger.warning(wmsg) + except AttributeError: + errmsg = "NCDF trajectory {0} is missing ConventionVersion".format( + self.filename) + raise AttributeError(errmsg) + + # The AMBER NetCDF standard enforces 64 bit offsets + if not self.trjfile.version_byte == 2: errmsg = ("NCDF trajectory {0} does not conform to AMBER " - "specifications, http://ambermd.org/netcdf/nctraj.xhtml " - "('AMBER' must be one of the tokens in attribute " - "Conventions)".format(self.filename)) + "specifications, as detailed in " + "https://ambermd.org/netcdf/nctraj.xhtml " + "(NetCDF file does not use 64 bit offsets " + "[version_byte = 2])".format(self.filename)) logger.fatal(errmsg) raise TypeError(errmsg) - if not self.trjfile.ConventionVersion.decode('utf-8') == self.version: - wmsg = ("NCDF trajectory format is {0!s} but the reader " - "implements format {1!s}".format( - self.trjfile.ConventionVersion, self.version)) + + # The AMBER NetCDF standard enforces 3D coordinates + try: + if not self.trjfile.dimensions['spatial'] == 3: + errmsg = "Incorrect spatial value for NCDF trajectory file" + raise TypeError(errmsg) + except KeyError: + errmsg = "NCDF trajectory does not contain spatial dimension" + raise KeyError(errmsg) + + # AMBER NetCDF specs require program and programVersion. Warn users + # if those attributes do not exist + if not (hasattr(self.trjfile, 'program') and + hasattr(self.trjfile, 'programVersion')): + wmsg = ("NCDF trajectory {0} may not fully adhere to AMBER " + "standards as either the `program` or `programVersion` " + "attributes are missing".format(self.filename)) warnings.warn(wmsg) logger.warning(wmsg) - self.n_atoms = self.trjfile.dimensions['atom'] - self.n_frames = self.trjfile.dimensions['frame'] - # example trajectory when read with scipy.io.netcdf has - # dimensions['frame'] == None (indicating a record dimension that can - # grow) whereas if read with netCDF4 I get len(dimensions['frame']) == - # 10: in any case, we need to get the number of frames from somewhere - # such as the time variable: - if self.n_frames is None: - self.n_frames = self.trjfile.variables['time'].shape[0] + try: + self.n_atoms = self.trjfile.dimensions['atom'] + if n_atoms is not None and n_atoms != self.n_atoms: + errmsg = ("Supplied n_atoms ({0}) != natom from ncdf ({1}). " + "Note: n_atoms can be None and t hen the ncdf value " + "is used!".format(n_atoms, self.n_atoms)) + raise ValueError(errmsg) + except KeyError: + errmsg = ("NCDF trajectory {0} does not contain atom " + "information".format(self.filename)) + raise KeyError(errmsg) + + try: + self.n_frames = self.trjfile.dimensions['frame'] + # example trajectory when read with scipy.io.netcdf has + # dimensions['frame'] == None (indicating a record dimension that + # can grow) whereas if read with netCDF4 I get + # len(dimensions['frame']) == 10: in any case, we need to get + # the number of frames from somewhere such as the time variable: + if self.n_frames is None: + self.n_frames = self.trjfile.variables['time'].shape[0] + except KeyError: + errmsg = ("NCDF trajectory {0} does not contain frame " + "information".format(self.filename)) + raise KeyError(errmsg) try: self.remarks = self.trjfile.title except AttributeError: self.remarks = "" # other metadata (*= requd): - # - program* sander - # - programVersion* 9.0 # - application AMBER # # checks for not-implemented features (other units would need to be # hacked into MDAnalysis.units) - verify_units(self.trjfile.variables['time'].units, 'picosecond') - verify_units(self.trjfile.variables['coordinates'].units, 'angstrom') + verify_units(self.trjfile.variables['time'].units, ('picosecond',)) + verify_units(self.trjfile.variables['coordinates'].units, + ('angstrom',)) # Check for scale_factor attributes for all data variables and # store this to multiply through later (Issue #2323) @@ -527,7 +590,7 @@ def verify_units(eval_unit, expected_units): 'cell_angles': 1.0, 'coordinates': 1.0, 'velocities': 1.0, - 'forces': 1.0 } + 'forces': 1.0} for variable in self.trjfile.variables: if hasattr(self.trjfile.variables[variable], 'scale_factor'): @@ -539,25 +602,21 @@ def verify_units(eval_unit, expected_units): "not implemented".format(variable)) raise NotImplementedError(errmsg) - if n_atoms is not None and n_atoms != self.n_atoms: - raise ValueError("Supplied n_atoms ({0}) != natom from ncdf ({1}). " - "Note: n_atoms can be None and then the ncdf value " - "is used!".format(n_atoms, self.n_atoms)) - self.has_velocities = 'velocities' in self.trjfile.variables if self.has_velocities: verify_units(self.trjfile.variables['velocities'].units, - ('angstrom/picosecond', 'angstrom/ps')) + ('angstrom/picosecond',)) self.has_forces = 'forces' in self.trjfile.variables if self.has_forces: verify_units(self.trjfile.variables['forces'].units, - ('kilocalorie/mole/angstrom', 'kcal/mol/angstrom')) + ('kilocalorie/mole/angstrom',)) self.periodic = 'cell_lengths' in self.trjfile.variables if self.periodic: verify_units(self.trjfile.variables['cell_lengths'].units, ('angstrom',)) + # Accept plural as this is what MDA writes as of 0.19.2 verify_units(self.trjfile.variables['cell_angles'].units, ('degree', 'degrees')) diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index b782ba5ee5d..03e199d4655 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -33,6 +33,7 @@ assert_equal, assert_almost_equal ) +from MDAnalysis.coordinates.TRJ import NCDFReader from MDAnalysisTests.datafiles import (PFncdf_Top, PFncdf_Trj, GRO, TRR, XYZ_mini, @@ -296,7 +297,7 @@ class _NCDFGenerator(object): """A class for generating abitrary ncdf files and exhaustively test edge cases which might not be found in the wild""" - def create_ncrst(self, params): + def create_ncdf(self, params): """A basic modular ncdf writer based on :class:`NCDFWriter`""" # Create under context manager with netcdf.netcdf_file(params['filename'], mode='w', @@ -335,7 +336,7 @@ def create_ncrst(self, params): cell_spatial[:] = np.asarray(list('abc')) cell_angular = ncdf.createVariable('cell_angular', 'c', ('cell_angular', 'label')) - cell_angular[:] = np.asarray([list('alpha'), list('beta'), + cell_angular[:] = np.asarray([list('alpha'), list('beta '), list('gamma')]) # Spatial or atom dependent variables @@ -343,7 +344,7 @@ def create_ncrst(self, params): spatial = ncdf.createVariable('spatial', 'c', ('spatial',)) spatial[:] = np.asarray(list('xyz')[:params['spatial']]) if params['frame']: - if params['coords']: + if params['coordinates']: coords = ncdf.createVariable('coordinates', 'f4', ('frame', 'atom', 'spatial')) @@ -358,7 +359,7 @@ def create_ncrst(self, params): ('frame', 'cell_angular')) else: - if params['coords']: + if params['coordinates']: coords = ncdf.createVariable('coordinates', 'f8', ('atom', 'spatial')) cell_lengths = ncdf.createVariable('cell_lengths', 'f8', @@ -371,17 +372,17 @@ def create_ncrst(self, params): ('atom', 'spatial')) # Set units - if params['coords']: - setattr(coords, 'units', params['coords']) - setattr(velocs, 'units', 'angstrom/picosecond') - setattr(forces, 'units', 'kilocalorie/mole/angstrom') - setattr(cell_lengths, 'units', 'angstrom') - setattr(cell_angles, 'units', 'degree') + if params['coordinates']: + setattr(coords, 'units', params['coordinates']) + setattr(velocs, 'units', params['velocities']) + setattr(forces, 'units', params['forces']) + setattr(cell_lengths, 'units', params['cell_lengths']) + setattr(cell_angles, 'units', params['cell_angles']) # Assign value if params['frame']: for index in range(params['frame']): - if params['coords']: + if params['coordinates']: coords[index, :] = np.asarray( range(params['spatial']), dtype=np.float32) cell_lengths[index, :] = np.array([20., 20., 20.], @@ -393,30 +394,30 @@ def create_ncrst(self, params): forces[index, :] = np.asarray(range(params['spatial']), dtype=np.float32) else: - if params['coords']: + if params['coordinates']: coords[:] = np.asarray(range(params['spatial']), dtype=np.float32) cell_lengths[:] = np.array([20., 20., 20.], dtype=np.float32) cell_angles[:] = np.array([90., 90., 90.], dtype=np.float32) - velocs[:] = np.asarray(range(params['spatial'], - dtype=np.float32)) - forces[:] = np.asarray(range(params['spatial'], - dtype=np.float32)) + velocs[:] = np.asarray(range(params['spatial']), + dtype=np.float32) + forces[:] = np.asarray(range(params['spatial']), + dtype=np.float32) # self.scale_factor overrides which variable gets a scale_factor if params['scale_factor']: setattr(ncdf.variables[params['scale_factor']], - 'scale_factor', 2.0) + 'scale_factor', params['scale_factor_value']) - def gen_params(self, keypair=None): + def gen_params(self, keypair=None, restart=False): """Generate writer parameters, keypair can be used to overwrite given dictonary entries (expects dictionary) """ params = { - 'filename': 'test.ncrst', + 'filename': 'test.nc', 'version_byte': 2, 'Conventions': 'AMBER', 'ConventionVersion': '1.0', @@ -424,12 +425,21 @@ def gen_params(self, keypair=None): 'programVersion': 'V42', 'n_atoms': 1, 'spatial': 3, - 'coords': 'angstrom', + 'coordinates': 'angstrom', + 'velocities': 'angstrom/picosecond', + 'forces': 'kilocalorie/mole/angstrom', + 'cell_lengths': 'angstrom', + 'cell_angles': 'degree', 'time': 'picosecond', 'scale_factor': None, - 'frame': None + 'scale_factor_value': 2.0, + 'frame': 2 } + if restart: + params['filename'] = 'test.ncrst' + params['frame'] = None + if keypair: for entry in keypair: params[entry] = keypair[entry] @@ -437,8 +447,146 @@ def gen_params(self, keypair=None): return params -class TestNCDFReader_Errors(_NCDFGenerator): - +class TestScaleFactorImplementation(_NCDFGenerator): + + prec = 5 + + def test_scale_factor_coordinates(self, tmpdir): + mutation = {'scale_factor': 'coordinates'} + params = self.gen_params(keypair=mutation, restart=False) + expected = np.asarray(range(3), dtype=np.float32) * 2.0 + with tmpdir.as_cwd(): + self.create_ncdf(params) + u = mda.Universe(params['filename']) + for ts in u.trajectory: + assert_almost_equal(ts.positions[0], expected, self.prec) + + def test_scale_factor_velocities(self, tmpdir): + mutation = {'scale_factor': 'velocities', 'scale_factor_value': 3.0} + params = self.gen_params(keypair=mutation, restart=False) + expected = np.asarray(range(3), dtype=np.float32) * 3.0 + with tmpdir.as_cwd(): + self.create_ncdf(params) + u = mda.Universe(params['filename']) + for ts in u.trajectory: + assert_almost_equal(ts.velocities[0], expected, self.prec) + + def test_scale_factor_forces(self, tmpdir): + mutation = {'scale_factor': 'forces', 'scale_factor_value': 10.0} + params = self.gen_params(keypair=mutation, restart=False) + expected = np.asarray(range(3), dtype=np.float32) * 10.0 * 4.184 + with tmpdir.as_cwd(): + self.create_ncdf(params) + u = mda.Universe(params['filename']) + for ts in u.trajectory: + assert_almost_equal(ts.forces[0], expected, self.prec) + + @pytest.mark.parametrize('mutation,expected', ( + ({'scale_factor': 'cell_lengths', 'scale_factor_value': 0.75}, + np.array([15., 15., 15., 90., 90., 90.])), + ({'scale_factor': 'cell_angles', 'scale_factor_value': 0.5}, + np.array([20., 20., 20., 45., 45., 45.])) + )) + def test_scale_factor_box(self, tmpdir, mutation, expected): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + u = mda.Universe(params['filename']) + for ts in u.trajectory: + assert_almost_equal(ts.dimensions, expected, self.prec) + + +class TestNCDFReaderExceptionsWarnings(_NCDFGenerator): + + @pytest.mark.parametrize('mutation', [ + {'Conventions': 'Foo'}, + {'version_byte': 1}, + {'spatial': 2} + ]) + def test_type_errors(self, tmpdir, mutation): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.raises(TypeError): + NCDFReader(params['filename']) + + @pytest.mark.parametrize('mutation', [ + {'Conventions': None}, + {'ConventionVersion': None} + ]) + def test_attibute_errors(self, tmpdir, mutation): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.raises(AttributeError): + NCDFReader(params['filename']) + + @pytest.mark.parametrize('mutation', [ + {'spatial': None}, + {'n_atoms': None}, + {'frame': None} + ]) + def test_key_errors(self, tmpdir, mutation): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.raises(KeyError): + NCDFReader(params['filename']) + + @pytest.mark.parametrize('mutation', [ + {'scale_factor': 'cell_spatial'}, + {'time': 'femtosecond'}, + {'coordinates': 'nanometer'}, + {'velocities': 'angstrom/akma'}, + {'forces': 'kilojoule/mole/angstrom'}, + {'cell_lengths': 'nanometer'}, + {'cell_angles': 'radians'} + ]) + def test_notimplemented_errors(self, tmpdir, mutation): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.raises(NotImplementedError): + NCDFReader(params['filename']) + + def test_ioerror(self, tmpdir): + params = self.gen_params(restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.raises(IOError): + u = mda.Universe(params['filename']) + u.trajectory.close() + u.trajectory[-1] + + def test_conventionversion_warn(self, tmpdir): + mutation = {'ConventionVersion': '2.0'} + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.warns(UserWarning) as record: + NCDFReader(params['filename']) + + assert len(record) == 1 + wmsg = ("NCDF trajectory format is b'2.0' but the reader " + "implements format 1.0") + assert str(record[0].message.args[0]) == wmsg + + @pytest.mark.parametrize('mutation', [ + {'program': None}, + {'programVersion': None} + ]) + def test_program_warn(self, tmpdir, mutation): + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.warns(UserWarning) as record: + NCDFReader(params['filename']) + + assert len(record) == 1 + wmsg = ("NCDF trajectory test.nc may not fully adhere to AMBER " + "standards as either the `program` or `programVersion` " + "attributes are missing") + assert str(record[0].message.args[0]) == wmsg class _NCDFWriterTest(object): From e35f366aee8368c2d9f77630c8e54183cc0c7303 Mon Sep 17 00:00:00 2001 From: Irfan Date: Thu, 15 Aug 2019 17:34:37 +0100 Subject: [PATCH 07/12] Update changelog --- package/CHANGELOG | 2 ++ 1 file changed, 2 insertions(+) diff --git a/package/CHANGELOG b/package/CHANGELOG index ceaa559a408..da3bddd873b 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -65,6 +65,7 @@ Enhancements * add high order water bridge support to water bridge analysis. (PR #2087) Changes + * added support for scale_factor in NCDFReader (Issue #2323) * added official support for Python 3.7 (PR #1963) * stopped official support of Python 3.4 (#2066, PR #2174) * In lib.mdamath, calculations within triclinic_box(), triclinic_vectors(), @@ -76,6 +77,7 @@ Changes * changed the water bridge analysis output format (PR #2087) Fixes + * fixed lack of check for scaling of NCDFReader velocities (Issue #2323) * fixed PDBReader and PDBWriter newlines for PDB header (Issue #2324) * fixes ProgressMeter issues with older Jupyter Lab versions (Issue #2078) * fixes ProgressMeter behaviour for non-AnalysisBase methods (Issue #2084) From b9fbfbf5eccab21ff650f9cc65ba2b62e731dabd Mon Sep 17 00:00:00 2001 From: Irfan Date: Thu, 15 Aug 2019 21:30:38 +0100 Subject: [PATCH 08/12] Fixes py2.7 travis failures --- package/MDAnalysis/coordinates/TRJ.py | 3 ++- testsuite/MDAnalysisTests/coordinates/test_netcdf.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index ae3d739cbdd..6610220a4b8 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -506,7 +506,8 @@ def verify_units(eval_unit, expected_units): if not ConventionVersion == self.version: wmsg = ("NCDF trajectory format is {0!s} but the reader " "implements format {1!s}".format( - self.trjfile.ConventionVersion, self.version)) + self.trjfile.ConventionVersion.decode('utf-8'), + self.version)) warnings.warn(wmsg) logger.warning(wmsg) except AttributeError: diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 03e199d4655..6a888d484cb 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -567,7 +567,7 @@ def test_conventionversion_warn(self, tmpdir): NCDFReader(params['filename']) assert len(record) == 1 - wmsg = ("NCDF trajectory format is b'2.0' but the reader " + wmsg = ("NCDF trajectory format is 2.0 but the reader " "implements format 1.0") assert str(record[0].message.args[0]) == wmsg From 54da919b0bf839e73d1289af4dcb901b9a1a4e81 Mon Sep 17 00:00:00 2001 From: Irfan Date: Sat, 17 Aug 2019 14:16:54 +0100 Subject: [PATCH 09/12] Extra docs, changes to ValueError, verify_units change --- package/MDAnalysis/coordinates/TRJ.py | 87 ++++++++++++------- .../coordinates/test_netcdf.py | 54 +++++++++--- 2 files changed, 95 insertions(+), 46 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 6610220a4b8..8073a790f28 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -417,12 +417,13 @@ class NCDFReader(base.ReaderBase): Periodic unit cell information is detected and used to populate the :attr:`Timestep.dimensions` attribute. (If no unit cell is available in the trajectory, then :attr:`Timestep.dimensions` will return - ``[0,0,0,0,0,0]``.) + ``[0,0,0,0,0,0]``). Current limitations: * only trajectories with time in ps and lengths in Angstroem are processed - * scale_factors are supported but are not kept for writing + * scale_factors are supported on read but are currently not kept/used when + writing The NCDF reader uses :mod:`scipy.io.netcdf` and therefore :mod:`scipy` must be installed. It supports the *mmap* keyword argument (when reading): @@ -449,10 +450,16 @@ class NCDFReader(base.ReaderBase): .. versionchanged:: 0.17.0 Uses :mod:`scipy.io.netcdf` and supports the *mmap* kwarg. .. versionchanged:: 0.20.0 - Now reads scale_factors for expected AMBER convention variables. - Timestep variables now adhere standard MDAnalysis units, with 0.19.2 - and earlier versions, velocities would have often been reported in - values of angstrom/AKMA time units (Issue #2323) + Now reads scale_factors for all expected AMBER convention variables. + Timestep variables now adhere standard MDAnalysis units, with lengths + of angstrom, time of ps, velocity of angstrom/ps and force of + kJ/(mol*Angstrom). It is noted that with 0.19.2 and earlier versions, + velocities would have often been reported in values of angstrom/AKMA + time units instead (Issue #2323). + + .. TODO: + * Remove support for `degrees` units in MDAnalysis version > 1.0 + (Issue #2327, PR #2326). """ @@ -468,13 +475,6 @@ class NCDFReader(base.ReaderBase): def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): - def verify_units(eval_unit, expected_units): - if eval_unit.decode('utf-8') not in expected_units: - errmsg = ("NETCDFReader currently assumes that the trajectory " - "was written in units of {0} instead of {1}".format( - expected_units, eval_unit.decode('utf-8'))) - raise NotImplementedError(errmsg) - self._mmap = mmap super(NCDFReader, self).__init__(filename, **kwargs) @@ -498,7 +498,7 @@ def verify_units(eval_unit, expected_units): errmsg = "NCDF trajectory {0} is missing Conventions".format( self.filename) logger.fatal(errmsg) - raise AttributeError(errmsg) + raise ValueError(errmsg) # AMBER NetCDF files should also have a ConventionVersion try: @@ -513,7 +513,7 @@ def verify_units(eval_unit, expected_units): except AttributeError: errmsg = "NCDF trajectory {0} is missing ConventionVersion".format( self.filename) - raise AttributeError(errmsg) + raise ValueError(errmsg) # The AMBER NetCDF standard enforces 64 bit offsets if not self.trjfile.version_byte == 2: @@ -532,7 +532,7 @@ def verify_units(eval_unit, expected_units): raise TypeError(errmsg) except KeyError: errmsg = "NCDF trajectory does not contain spatial dimension" - raise KeyError(errmsg) + raise ValueError(errmsg) # AMBER NetCDF specs require program and programVersion. Warn users # if those attributes do not exist @@ -548,13 +548,13 @@ def verify_units(eval_unit, expected_units): self.n_atoms = self.trjfile.dimensions['atom'] if n_atoms is not None and n_atoms != self.n_atoms: errmsg = ("Supplied n_atoms ({0}) != natom from ncdf ({1}). " - "Note: n_atoms can be None and t hen the ncdf value " + "Note: n_atoms can be None and then the ncdf value " "is used!".format(n_atoms, self.n_atoms)) raise ValueError(errmsg) except KeyError: errmsg = ("NCDF trajectory {0} does not contain atom " "information".format(self.filename)) - raise KeyError(errmsg) + raise ValueError(errmsg) try: self.n_frames = self.trjfile.dimensions['frame'] @@ -568,7 +568,7 @@ def verify_units(eval_unit, expected_units): except KeyError: errmsg = ("NCDF trajectory {0} does not contain frame " "information".format(self.filename)) - raise KeyError(errmsg) + raise ValueError(errmsg) try: self.remarks = self.trjfile.title @@ -580,9 +580,9 @@ def verify_units(eval_unit, expected_units): # checks for not-implemented features (other units would need to be # hacked into MDAnalysis.units) - verify_units(self.trjfile.variables['time'].units, ('picosecond',)) - verify_units(self.trjfile.variables['coordinates'].units, - ('angstrom',)) + self._verify_units(self.trjfile.variables['time'].units, 'picosecond') + self._verify_units(self.trjfile.variables['coordinates'].units, + 'angstrom') # Check for scale_factor attributes for all data variables and # store this to multiply through later (Issue #2323) @@ -605,21 +605,32 @@ def verify_units(eval_unit, expected_units): self.has_velocities = 'velocities' in self.trjfile.variables if self.has_velocities: - verify_units(self.trjfile.variables['velocities'].units, - ('angstrom/picosecond',)) + self._verify_units(self.trjfile.variables['velocities'].units, + 'angstrom/picosecond') self.has_forces = 'forces' in self.trjfile.variables if self.has_forces: - verify_units(self.trjfile.variables['forces'].units, - ('kilocalorie/mole/angstrom',)) + self._verify_units(self.trjfile.variables['forces'].units, + 'kilocalorie/mole/angstrom') self.periodic = 'cell_lengths' in self.trjfile.variables if self.periodic: - verify_units(self.trjfile.variables['cell_lengths'].units, - ('angstrom',)) - # Accept plural as this is what MDA writes as of 0.19.2 - verify_units(self.trjfile.variables['cell_angles'].units, - ('degree', 'degrees')) + self._verify_units(self.trjfile.variables['cell_lengths'].units, + 'angstrom') + # Currently the MDA writer outputs 'degrees' rather than the + # singular form 'degree' agreed in the conventions. As discussed + # in PR #2326 from MDA 1.0 only and 'degree' will be accepted. + cell_angle_units = self.trjfile.variables['cell_angles'].units + if (cell_angle_units.decode('utf-8') == 'degrees'): + wmsg = ("NCDF trajectory {0} uses units of `degrees` for " + "the `cell_angles` variable instead of `degree`. " + "Support for non-AMBER convention units is now " + "deprecated and will end in MDAnalysis version 1.0. " + "Afterwards, reading this file will raise an error.") + warnings.warn(wmsg) + logger.warning(wmsg) + else: + self._verify_units(cell_angle_units, 'degree') self._current_frame = 0 @@ -632,6 +643,14 @@ def verify_units(eval_unit, expected_units): # load first data frame self._read_frame(0) + @staticmethod + def _verify_units(eval_unit, expected_units): + if eval_unit.decode('utf-8') != expected_units: + errmsg = ("NETCDFReader currently assumes that the trajectory " + "was written in units of {0} instead of {1}".format( + expected_units, eval_unit.decode('utf-8'))) + raise NotImplementedError(errmsg) + @staticmethod def parse_n_atoms(filename, **kwargs): with scipy.io.netcdf.netcdf_file(filename, mmap=None) as f: @@ -794,7 +813,7 @@ class NCDFWriter(base.WriterBase): File "", line 1, in File "/scratch2/miniconda/envs/py35/lib/python3.5/site-packages/netCDF4/__init__.py", line 3, in from ._netCDF4 import * - ImportError: /scratch2/miniconda/envs/py35/lib/python3.5/site-packages/netCDF4/_netCDF4.cpython-35m-x86_64-linux-gnu.so: undefined symbol: nc_inq_var_fletcher32 + ImportError: /scratch2/minicthis will be changedonda/envs/py35/lib/python3.5/site-packages/netCDF4/_netCDF4.cpython-35m-x86_64-linux-gnu.so: undefined symbol: nc_inq_var_fletcher32 The reason for this (figured out via :program:`ldd`) is that AMBER builds its own NetCDF library that it now inserts into :envvar:`LD_LIBRARY_PATH` @@ -829,6 +848,10 @@ class NCDFWriter(base.WriterBase): Use fast :mod:`netCDF4` for writing but fall back to slow :mod:`scipy.io.netcdf` if :mod:`netCDF4` is not available. + .. TODO: + * Change the `cell_angles` units to `degree`, implement `scale_factor` + handling (Issue #2327). + """ format = 'NCDF' diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 6a888d484cb..1929a376ccd 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -214,6 +214,7 @@ class TestNCDFReader3(object): """ prec = 3 + # Expected coordinates as stored in Angstrom units coord_refs = np.array([ [[15.249873, 12.578178, 15.191731], [14.925511, 13.58888, 14.944009], @@ -223,6 +224,7 @@ class TestNCDFReader3(object): [16.03358, 16.183628, 14.02995]] ], dtype=np.float32) + # Expected forces as stored in kcal/(mol*Angstrom) frc_refs = np.array([ [[8.583388, 1.8023694, -15.0033455], [-21.594835, 39.09166, 6.567963], @@ -232,6 +234,8 @@ class TestNCDFReader3(object): [-4.637955, 11.597565, -6.463743]] ], dtype=np.float32) + # Expected velocities as stored in Angstrom per AKMA time unit + # These are usually associated with a scale_factor of 20.455 vel_refs = np.array([ [[-0.5301689, -0.16311595, -0.31390688], [0.00188578, 0.02513031, -0.2687525], @@ -241,6 +245,8 @@ class TestNCDFReader3(object): [-0.6182481, 1.6396415, 0.46686798]] ], dtype=np.float32) + # Expected box values as stored in cell_lengths ([:3]) of Angstrom + # and cell_angles ([:3]) of degree box_refs = np.array([ [28.81876287, 28.27875261, 27.72616397, 90., 90., 90.], [27.06266081, 26.55555665, 26.03664058, 90., 90., 90.] @@ -259,7 +265,8 @@ def test_positions(self, universe, index, expected): @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) def test_forces(self, universe, index, expected): """Here we multiply the forces by 4.184 to convert from - kcal to kj + kcal to kj in order to verify that MDA has correctly read + and converted the units from those stored in the NetCDF file. """ universe.trajectory[index] assert_almost_equal(self.frc_refs[expected] * 4.184, @@ -268,7 +275,8 @@ def test_forces(self, universe, index, expected): @pytest.mark.parametrize('index,expected', ((0, 0), (8, 1))) def test_velocities(self, universe, index, expected): """Here we multiply the velocities by 20.455 to match the value of - `scale_factor` + `scale_factor` which has been declared in the NetCDF file, which + should change the values from Angstrom/AKMA time unit to Angstrom/ps. """ universe.trajectory[index] assert_almost_equal(self.vel_refs[expected] * 20.455, @@ -512,25 +520,16 @@ def test_type_errors(self, tmpdir, mutation): @pytest.mark.parametrize('mutation', [ {'Conventions': None}, - {'ConventionVersion': None} - ]) - def test_attibute_errors(self, tmpdir, mutation): - params = self.gen_params(keypair=mutation, restart=False) - with tmpdir.as_cwd(): - self.create_ncdf(params) - with pytest.raises(AttributeError): - NCDFReader(params['filename']) - - @pytest.mark.parametrize('mutation', [ + {'ConventionVersion': None}, {'spatial': None}, {'n_atoms': None}, {'frame': None} ]) - def test_key_errors(self, tmpdir, mutation): + def test_value_errors(self, tmpdir, mutation): params = self.gen_params(keypair=mutation, restart=False) with tmpdir.as_cwd(): self.create_ncdf(params) - with pytest.raises(KeyError): + with pytest.raises(ValueError): NCDFReader(params['filename']) @pytest.mark.parametrize('mutation', [ @@ -549,6 +548,15 @@ def test_notimplemented_errors(self, tmpdir, mutation): with pytest.raises(NotImplementedError): NCDFReader(params['filename']) + @pytest.mark.parametrize('evaluate,expected', ( + ('yard', 'foot'), + ('second', 'minute') + )) + def test_verify_units_errors(self, evaluate, expected): + """Directly tests expected failures of _verify_units""" + with pytest.raises(NotImplementedError): + NCDFReader._verify_units(evaluate.encode('utf-8'), expected) + def test_ioerror(self, tmpdir): params = self.gen_params(restart=False) with tmpdir.as_cwd(): @@ -588,6 +596,24 @@ def test_program_warn(self, tmpdir, mutation): "attributes are missing") assert str(record[0].message.args[0]) == wmsg + def test_degrees_warn(self, tmpdir): + """Checks that plural degrees throws an user deprecation warning + TODO: remove in MDAnalysis version 1.0 (Issue #2327)""" + mutation = {'cell_angles': 'degrees'} + params = self.gen_params(keypair=mutation, restart=False) + with tmpdir.as_cwd(): + self.create_ncdf(params) + with pytest.warns(UserWarning) as record: + NCDFReader(params['filename']) + + assert len(record) == 1 + wmsg = ("NCDF trajectory {0} uses units of `degrees` for " + "the `cell_angles` variable instead of `degree`. " + "Support for non-AMBER convention units is now " + "deprecated and will end in MDAnalysis version 1.0. " + "Afterwards, reading this file will raise an error.") + assert str(record[0].message.args[0]) == wmsg + class _NCDFWriterTest(object): prec = 5 From 4b12592692d1e8eb85f5d77bc29e481cecbbf4b4 Mon Sep 17 00:00:00 2001 From: Irfan Date: Sun, 18 Aug 2019 12:21:42 +0100 Subject: [PATCH 10/12] Changes UserWarning to DeprecationWarning and removes erroneous text in docs. --- package/MDAnalysis/coordinates/TRJ.py | 15 ++++++++------- .../MDAnalysisTests/coordinates/test_netcdf.py | 10 +++++----- 2 files changed, 13 insertions(+), 12 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 8073a790f28..95a38f726ca 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -622,12 +622,13 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # in PR #2326 from MDA 1.0 only and 'degree' will be accepted. cell_angle_units = self.trjfile.variables['cell_angles'].units if (cell_angle_units.decode('utf-8') == 'degrees'): - wmsg = ("NCDF trajectory {0} uses units of `degrees` for " - "the `cell_angles` variable instead of `degree`. " - "Support for non-AMBER convention units is now " - "deprecated and will end in MDAnalysis version 1.0. " - "Afterwards, reading this file will raise an error.") - warnings.warn(wmsg) + wmsg = ("DEPRECATED (1.0): NCDF trajectory {0} uses units of " + "`degrees` for the `cell_angles` variable instead of " + "`degree`. Support for non-AMBER convention units is " + "now deprecated and will end in MDAnalysis version " + "1.0. Afterwards, reading this file will raise an " + "error.") + warnings.warn(wmsg, category=DeprecationWarning) logger.warning(wmsg) else: self._verify_units(cell_angle_units, 'degree') @@ -813,7 +814,7 @@ class NCDFWriter(base.WriterBase): File "", line 1, in File "/scratch2/miniconda/envs/py35/lib/python3.5/site-packages/netCDF4/__init__.py", line 3, in from ._netCDF4 import * - ImportError: /scratch2/minicthis will be changedonda/envs/py35/lib/python3.5/site-packages/netCDF4/_netCDF4.cpython-35m-x86_64-linux-gnu.so: undefined symbol: nc_inq_var_fletcher32 + ImportError: /scratch2/miniconda/envs/py35/lib/python3.5/site-packages/netCDF4/_netCDF4.cpython-35m-x86_64-linux-gnu.so: undefined symbol: nc_inq_var_fletcher32 The reason for this (figured out via :program:`ldd`) is that AMBER builds its own NetCDF library that it now inserts into :envvar:`LD_LIBRARY_PATH` diff --git a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py index 1929a376ccd..c4265cb4899 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -603,14 +603,14 @@ def test_degrees_warn(self, tmpdir): params = self.gen_params(keypair=mutation, restart=False) with tmpdir.as_cwd(): self.create_ncdf(params) - with pytest.warns(UserWarning) as record: + with pytest.warns(DeprecationWarning) as record: NCDFReader(params['filename']) assert len(record) == 1 - wmsg = ("NCDF trajectory {0} uses units of `degrees` for " - "the `cell_angles` variable instead of `degree`. " - "Support for non-AMBER convention units is now " - "deprecated and will end in MDAnalysis version 1.0. " + wmsg = ("DEPRECATED (1.0): NCDF trajectory {0} uses units of " + "`degrees` for the `cell_angles` variable instead of " + "`degree`. Support for non-AMBER convention units is " + "now deprecated and will end in MDAnalysis version 1.0. " "Afterwards, reading this file will raise an error.") assert str(record[0].message.args[0]) == wmsg From 1850b937f8184524167047176c86982006d7df7a Mon Sep 17 00:00:00 2001 From: Irfan Date: Mon, 19 Aug 2019 18:54:33 +0100 Subject: [PATCH 11/12] Typo in verify_units --- package/MDAnalysis/coordinates/TRJ.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 95a38f726ca..df30b38c208 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -649,7 +649,7 @@ def _verify_units(eval_unit, expected_units): if eval_unit.decode('utf-8') != expected_units: errmsg = ("NETCDFReader currently assumes that the trajectory " "was written in units of {0} instead of {1}".format( - expected_units, eval_unit.decode('utf-8'))) + eval_unit.decode('utf-8'), expected_units)) raise NotImplementedError(errmsg) @staticmethod From 168a9003281919f9c80337e99906c8be53715412 Mon Sep 17 00:00:00 2001 From: Irfan Date: Mon, 19 Aug 2019 19:03:23 +0100 Subject: [PATCH 12/12] Unecessary line in ConventionVersion warning --- package/MDAnalysis/coordinates/TRJ.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index df30b38c208..a595a4513ca 100644 --- a/package/MDAnalysis/coordinates/TRJ.py +++ b/package/MDAnalysis/coordinates/TRJ.py @@ -506,8 +506,7 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): if not ConventionVersion == self.version: wmsg = ("NCDF trajectory format is {0!s} but the reader " "implements format {1!s}".format( - self.trjfile.ConventionVersion.decode('utf-8'), - self.version)) + ConventionVersion, self.version)) warnings.warn(wmsg) logger.warning(wmsg) except AttributeError: