diff --git a/package/CHANGELOG b/package/CHANGELOG index 67e46ef767e..9845d6069c3 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) diff --git a/package/MDAnalysis/coordinates/TRJ.py b/package/MDAnalysis/coordinates/TRJ.py index 867d38ede20..a595a4513ca 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. @@ -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 not supported (and not checked) + * 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): @@ -448,6 +449,17 @@ 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 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). """ @@ -458,9 +470,11 @@ 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): + self._mmap = mmap super(NCDFReader, self).__init__(filename, **kwargs) @@ -468,64 +482,156 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): 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 ValueError(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( + ConventionVersion, self.version)) + warnings.warn(wmsg) + logger.warning(wmsg) + except AttributeError: + errmsg = "NCDF trajectory {0} is missing ConventionVersion".format( + self.filename) + raise ValueError(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 ValueError(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 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 ValueError(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 ValueError(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) - 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)) - if hasattr(self.trjfile.variables['coordinates'], 'scale_factor'): - raise NotImplementedError("scale_factors are not implemented") - 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._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) + 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'): + if variable in self.scale_factors: + scale_factor = self.trjfile.variables[variable].scale_factor + self.scale_factors[variable] = scale_factor + else: + errmsg = ("scale_factors for variable {0} are " + "not implemented".format(variable)) + raise NotImplementedError(errmsg) self.has_velocities = 'velocities' in self.trjfile.variables + if self.has_velocities: + self._verify_units(self.trjfile.variables['velocities'].units, + 'angstrom/picosecond') + self.has_forces = 'forces' in self.trjfile.variables + if self.has_forces: + self._verify_units(self.trjfile.variables['forces'].units, + 'kilocalorie/mole/angstrom') self.periodic = 'cell_lengths' in self.trjfile.variables + if self.periodic: + 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 = ("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') + self._current_frame = 0 self.ts = self._Timestep(self.n_atoms, @@ -537,6 +643,14 @@ def __init__(self, filename, n_atoms=None, mmap=None, **kwargs): # 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( + eval_unit.decode('utf-8'), expected_units)) + raise NotImplementedError(errmsg) + @staticmethod def parse_n_atoms(filename, **kwargs): with scipy.io.netcdf.netcdf_file(filename, mmap=None) as f: @@ -555,15 +669,21 @@ 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( @@ -728,6 +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 94286896106..c4265cb4899 100644 --- a/testsuite/MDAnalysisTests/coordinates/test_netcdf.py +++ b/testsuite/MDAnalysisTests/coordinates/test_netcdf.py @@ -33,9 +33,11 @@ assert_equal, assert_almost_equal ) +from MDAnalysis.coordinates.TRJ import NCDFReader 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 @@ -97,6 +99,7 @@ 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): @@ -106,6 +109,7 @@ def test_mmap_kwarg(self, universe): # default is None assert universe.trajectory._mmap == True + class _NCDFReaderTest_mmap_False(_NCDFReaderTest): @pytest.fixture() def universe(self): @@ -118,17 +122,19 @@ 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 - class TestNCDFReaderTZ2(_NCDFReaderTest, RefTZ2): pass @@ -195,6 +201,419 @@ 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 + + # Expected coordinates as stored in Angstrom units + 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) + + # Expected forces as stored in kcal/(mol*Angstrom) + 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) + + # 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], + [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) + + # 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.] + ], 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 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, + 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` 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, + 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 _NCDFGenerator(object): + """A class for generating abitrary ncdf files and exhaustively test + edge cases which might not be found in the wild""" + + 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', + 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['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) + 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 + 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']): + spatial = ncdf.createVariable('spatial', 'c', ('spatial',)) + spatial[:] = np.asarray(list('xyz')[:params['spatial']]) + if params['frame']: + if params['coordinates']: + 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')) + cell_angles = ncdf.createVariable('cell_angles', 'f8', + ('frame', + 'cell_angular')) + else: + if params['coordinates']: + coords = ncdf.createVariable('coordinates', 'f8', + ('atom', 'spatial')) + 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')) + + # Set units + 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['coordinates']: + 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['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) + + # self.scale_factor overrides which variable gets a scale_factor + if params['scale_factor']: + setattr(ncdf.variables[params['scale_factor']], + 'scale_factor', params['scale_factor_value']) + + 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.nc', + 'version_byte': 2, + 'Conventions': 'AMBER', + 'ConventionVersion': '1.0', + 'program': 'mda test_writer', + 'programVersion': 'V42', + 'n_atoms': 1, + 'spatial': 3, + 'coordinates': 'angstrom', + 'velocities': 'angstrom/picosecond', + 'forces': 'kilocalorie/mole/angstrom', + 'cell_lengths': 'angstrom', + 'cell_angles': 'degree', + 'time': 'picosecond', + 'scale_factor': 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] + + return params + + +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}, + {'spatial': None}, + {'n_atoms': None}, + {'frame': None} + ]) + 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(ValueError): + 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']) + + @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(): + 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 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 + + 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(DeprecationWarning) as record: + NCDFReader(params['filename']) + + assert len(record) == 1 + 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 + class _NCDFWriterTest(object): prec = 5 diff --git a/testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc b/testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc new file mode 100644 index 00000000000..f5175eb1257 Binary files /dev/null and b/testsuite/MDAnalysisTests/data/Amber/ace_mbondi3.nc differ diff --git a/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc b/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc new file mode 100644 index 00000000000..ef1bd0a1d7c Binary files /dev/null and b/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.nc differ diff --git a/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.parm7 b/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.parm7 new file mode 100644 index 00000000000..d0faa2e263b --- /dev/null +++ b/testsuite/MDAnalysisTests/data/Amber/ace_tip3p.parm7 @@ -0,0 +1,2892 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 08/05/19 18:14:54 +%FLAG TITLE 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HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW +HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW +HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +M M E E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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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 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 61e34009e10..42bd86c17ee 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -96,6 +96,7 @@ "PFncdf_Top", "PFncdf_Trj", # Amber ncdf with Positions and Forces "PRMcs", # Amber (format, Issue 1331) "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 @@ -347,6 +348,9 @@ PRMNCRST = resource_filename(__name__, 'data/Amber/ace_mbondi3.parm7') +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') PRMErr1 = resource_filename(__name__, 'data/Amber/ace_mbondi3.error1.parm7')