diff --git a/.github/.pylint_cache/PQAnalysis_1.stats b/.github/.pylint_cache/PQAnalysis_1.stats index e119cb39..4bf0f071 100644 Binary files a/.github/.pylint_cache/PQAnalysis_1.stats and b/.github/.pylint_cache/PQAnalysis_1.stats differ diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7efe33e9..8a33ff43 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -17,7 +17,7 @@ jobs: steps: - uses: actions/checkout@master - name: Setup Python - uses: actions/setup-python@v2 + uses: actions/setup-python@v5 with: python-version: 3.x diff --git a/.gitignore b/.gitignore index a59a74fa..5d391557 100644 --- a/.gitignore +++ b/.gitignore @@ -9,6 +9,7 @@ _version.py .github/.pylint_cache/__* .coverage +.coverage.* coverage.xml htmlcov/ .vscode diff --git a/PQAnalysis/analysis/rdf/api.py b/PQAnalysis/analysis/rdf/api.py index 4d6e4ff3..839e0d85 100644 --- a/PQAnalysis/analysis/rdf/api.py +++ b/PQAnalysis/analysis/rdf/api.py @@ -64,9 +64,7 @@ def rdf(input_file: str, md_format: MDEngineFormat | str = MDEngineFormat.PQ): ) traj_reader = TrajectoryReader( - input_reader.traj_files, - md_format=md_format, - topology=topology + input_reader.traj_files, md_format=md_format, topology=topology ) _rdf = RDF( diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 99cb4c7b..125207ff 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -75,8 +75,8 @@ def __init__( traj: Trajectory | TrajectoryReader, reference_species: SelectionCompatible, target_species: SelectionCompatible, - use_full_atom_info: bool = False, - no_intra_molecular: bool = False, + use_full_atom_info: bool | None = False, + no_intra_molecular: bool | None = False, n_bins: PositiveInt | None = None, delta_r: PositiveReal | None = None, r_max: PositiveReal | None = None, @@ -92,10 +92,10 @@ def __init__( The reference species of the RDF analysis. target_species : SelectionCompatible The target species of the RDF analysis. - use_full_atom_info : bool, optional + use_full_atom_info : bool | None, optional Whether to use the full atom information of the trajectory or not, by default None (False). - no_intra_molecular : bool, optional + no_intra_molecular : bool | None, optional Whether to exclude intra-molecular distances or not, by default None (False). n_bins : PositiveInt | None, optional number of bins, by default None @@ -193,7 +193,6 @@ def __init__( ############################################ # Initialize Trajectory iterator/generator # ############################################ - self.cells = traj.cells if isinstance(traj, TrajectoryReader): @@ -204,28 +203,26 @@ def __init__( self.frame_generator = iter(traj) else: self.logger.error( - "Trajectory cannot be of length 0.", - exception=RDFError + "Trajectory cannot be of length 0.", exception=RDFError ) self.first_frame = next(self.frame_generator) - self.topology = traj.topology + + if traj.topology is not None: + self.topology = traj.topology + else: + self.topology = self.first_frame.topology self._setup_bins( - n_bins=n_bins, - delta_r=delta_r, - r_max=r_max, - r_min=self.r_min + n_bins=n_bins, delta_r=delta_r, r_max=r_max, r_min=self.r_min ) self.reference_indices = self.reference_selection.select( - self.topology, - self.use_full_atom_info + self.topology, self.use_full_atom_info ) self.target_indices = self.target_selection.select( - self.topology, - self.use_full_atom_info + self.topology, self.use_full_atom_info ) def _setup_bins( @@ -286,9 +283,9 @@ def _setup_bins( elif all([n_bins, delta_r, r_max]): self.logger.error( ( - "It is not possible to specify all of n_bins, " - "delta_r and r_max in the same RDF analysis " - "as this would lead to ambiguous results." + "It is not possible to specify all of n_bins, " + "delta_r and r_max in the same RDF analysis " + "as this would lead to ambiguous results." ), exception=RDFError ) @@ -301,10 +298,7 @@ def _setup_bins( self.delta_r = delta_r self.r_max = self._calculate_r_max( - n_bins, - delta_r, - r_min, - self.cells + n_bins, delta_r, r_min, self.cells ) self.n_bins, self.r_max = self._calculate_n_bins( @@ -336,10 +330,7 @@ def _setup_bins( self.delta_r = (self.r_max - self.r_min) / self.n_bins self.bin_middle_points = self._setup_bin_middle_points( - self.n_bins, - self.r_min, - self.r_max, - self.delta_r + self.n_bins, self.r_min, self.r_max, self.delta_r ) self.bins = np.zeros(self.n_bins) @@ -356,13 +347,14 @@ def _check_trajectory_conditions(self): """ if not check_trajectory_pbc( - self.cells) and not check_trajectory_vacuum(self.cells): + self.cells + ) and not check_trajectory_vacuum(self.cells): self.logger.error( ( - "The provided trajectory is not fully periodic or " - "in vacuum, meaning that some frames are in vacuum " - "and others are periodic. This is not supported by " - "the RDF analysis." + "The provided trajectory is not fully periodic or " + "in vacuum, meaning that some frames are in vacuum " + "and others are periodic. This is not supported by " + "the RDF analysis." ), exception=RDFError ) @@ -376,10 +368,10 @@ def average_volume(self) -> PositiveReal: def run( self ) -> Tuple[Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray]: + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray]: """ Runs the RDF analysis. @@ -453,8 +445,7 @@ def _initialize_target_index_combinations(self): residue_indices = self.topology.residue_atom_indices[ reference_index] self.target_index_combinations.append( - np.setdiff1d(self.target_indices, - residue_indices) + np.setdiff1d(self.target_indices, residue_indices) ) def _calculate_bins(self): @@ -469,9 +460,11 @@ def _calculate_bins(self): calculated from these distances. """ - for frame in tqdm(self.frame_generator, + for frame in tqdm( + self.frame_generator, total=self.n_frames, - disable=not with_progress_bar): + disable=not with_progress_bar + ): for i, reference_index in enumerate(self.reference_indices): if self.no_intra_molecular: @@ -483,25 +476,20 @@ def _calculate_bins(self): target_positions = frame.pos[target_indices] distances = distance( - reference_position, - target_positions, - frame.cell + reference_position, target_positions, frame.cell ) self.bins += self._add_to_bins( - distances, - self.r_min, - self.delta_r, - self.n_bins + distances, self.r_min, self.delta_r, self.n_bins ) def _finalize_run( self ) -> Tuple[Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray]: + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray]: """ Finalizes the RDF analysis after running. @@ -526,8 +514,11 @@ def _finalize_run( differential_bins : Np1DNumberArray The differential bins of the RDF analysis based on the spherical shell model. """ + if self.no_intra_molecular: + target_density = len(self.target_index_combinations[0]) + else: + target_density = len(self.target_indices) - target_density = len(self.target_index_combinations[0]) target_density /= self._average_volume norm = self._norm( @@ -541,9 +532,7 @@ def _finalize_run( self.normalized_bins = self.bins / norm self.integrated_bins = self._integration( - self.bins, - len(self.reference_indices), - self.n_frames + self.bins, len(self.reference_indices), self.n_frames ) self.normalized_bins2 = self.bins / target_density @@ -704,11 +693,11 @@ def _check_r_max(cls, r_max: PositiveReal, cells: Cells) -> PositiveReal: if check_trajectory_pbc(cells) and r_max > cls._infer_r_max(cells): cls.logger.warning( ( - f"The calculated r_max {r_max} is larger " - "than the maximum allowed radius according " - "to the box vectors of the trajectory " - f"{cls._infer_r_max(cells)}. r_max will be " - "set to the maximum allowed radius." + f"The calculated r_max {r_max} is larger " + "than the maximum allowed radius according " + "to the box vectors of the trajectory " + f"{cls._infer_r_max(cells)}. r_max will be " + "set to the maximum allowed radius." ), ) @@ -718,12 +707,8 @@ def _check_r_max(cls, r_max: PositiveReal, cells: Cells) -> PositiveReal: @classmethod def _calculate_n_bins( - cls, - delta_r: PositiveReal, - r_max: PositiveReal, - r_min: PositiveReal - ) -> Tuple[PositiveInt, - PositiveReal]: + cls, delta_r: PositiveReal, r_max: PositiveReal, r_min: PositiveReal + ) -> Tuple[PositiveInt, PositiveReal]: """ Calculates the number of bins of the RDF analysis from the provided parameters. @@ -783,10 +768,10 @@ def _infer_r_max(cls, cells: Cells) -> PositiveReal: if not check_trajectory_pbc(cells): cls.logger.error( ( - "To infer r_max of the RDF analysis, " - "the trajectory cannot be a vacuum trajectory. " - "Please specify r_max manually or use the " - "combination n_bins and delta_r." + "To infer r_max of the RDF analysis, " + "the trajectory cannot be a vacuum trajectory. " + "Please specify r_max manually or use the " + "combination n_bins and delta_r." ), exception=RDFError ) @@ -838,10 +823,7 @@ def _norm( @classmethod def _integration( - cls, - bins: Np1DNumberArray, - n_reference_indices: int, - n_frames: int + cls, bins: Np1DNumberArray, n_reference_indices: int, n_frames: int ) -> Np1DNumberArray: """ Calculates the integrated RDF analysis. diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 143992ac..b19d342a 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -76,13 +76,16 @@ def read(self): super().read() super().check_required_keys(self.required_keys) super().check_known_keys(self.required_keys + self.optional_keys) + super().not_defined_optional_keys(self.optional_keys) - if (self.no_intra_molecular is not None and - (self.restart_file is None or self.moldescriptor_file is None)): + if ( + self.no_intra_molecular is not None and + (self.restart_file is None or self.moldescriptor_file is None) + ): self.logger.error( ( - "The no_intra_molecular key can only be used " - "if both a restart file and a moldescriptor file are given." + "The no_intra_molecular key can only be used " + "if both a restart file and a moldescriptor file are given." ), exception=InputFileError, ) @@ -90,8 +93,8 @@ def read(self): if self.moldescriptor_file is not None and self.restart_file is None: self.logger.error( ( - "The moldescriptor_file key can only be " - "used in a meaningful way if a restart file is given." + "The moldescriptor_file key can only be " + "used in a meaningful way if a restart file is given." ), exception=InputFileError, ) diff --git a/PQAnalysis/analysis/rdf/rdf_output_file_writer.py b/PQAnalysis/analysis/rdf/rdf_output_file_writer.py index 7c38d224..d9e32407 100644 --- a/PQAnalysis/analysis/rdf/rdf_output_file_writer.py +++ b/PQAnalysis/analysis/rdf/rdf_output_file_writer.py @@ -138,7 +138,7 @@ def write_before_run(self, rdf: RDF): ) print( " Target selection: ", - {rdf.target_selection}, + rdf.target_selection, file=self.file ) print( diff --git a/PQAnalysis/atomic_system/atomic_system.py b/PQAnalysis/atomic_system/atomic_system.py index cca73fa2..ab3cb566 100644 --- a/PQAnalysis/atomic_system/atomic_system.py +++ b/PQAnalysis/atomic_system/atomic_system.py @@ -680,6 +680,17 @@ def __getitem__( topology=self.topology[keys] ) + def __len__(self) -> int: + """ + Returns the number of atoms in the AtomicSystem. + + Returns + ------- + int + The number of atoms in the AtomicSystem. + """ + return self.n_atoms + def __str__(self) -> str: """ Returns the string representation of the AtomicSystem. @@ -701,3 +712,5 @@ def __repr__(self) -> str: The string representation of the AtomicSystem. """ return self.__str__() + + __iter__ = None # To avoid iteration over the AtomicSystem object diff --git a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py index a273a091..9dadd45b 100644 --- a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py +++ b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py @@ -21,8 +21,7 @@ def _parse_positive_real( - input_dict: InputDictionary, - key: str + input_dict: InputDictionary, key: str ) -> PositiveReal | None: """ Gets the value of a key from the input dictionary and checks if it is a positive real number. @@ -87,7 +86,7 @@ def _parse_real(input_dict: InputDictionary, key: str) -> Real | None: except PQKeyError: return None - if data[1] not in ["float", "int"]: + if data[1] not in ["float", "int", "None"]: logger.error( f"The \"{key}\" value has to be of float type - actually it is parsed as a {data[1]}", exception=InputFileError @@ -133,11 +132,14 @@ def _parse_files(input_dict: InputDictionary, key: str) -> List[str] | None: if data_type in {"glob", "list(str)"}: return data[0] + if data_type == "None": + return None + logger.error( ( - f"The \"{key}\" value has to be either a " - "string, glob or a list of strings - actually " - f"it is parsed as a {data_type}" + f"The \"{key}\" value has to be either a " + "string, glob or a list of strings - actually " + f"it is parsed as a {data_type}" ), exception=InputFileError ) @@ -170,7 +172,7 @@ def _parse_int(input_dict: InputDictionary, key: str) -> int | None: except PQKeyError: return None - if data[1] != "int": + if data[1] not in ["int", "None"]: logger.error( f"The \"{key}\" value has to be of int type - actually it is parsed as a {data[1]}", exception=InputFileError @@ -181,8 +183,7 @@ def _parse_int(input_dict: InputDictionary, key: str) -> int | None: def _parse_positive_int( - input_dict: InputDictionary, - key: str + input_dict: InputDictionary, key: str ) -> PositiveInt | None: """ Gets the value of a key from the input dictionary and checks if it is a positive integer. @@ -245,11 +246,11 @@ def _parse_string(input_dict: InputDictionary, key: str) -> str | None: except PQKeyError: return None - if data[1] != "str": + if data[1] not in ["str", "None"]: logger.error( ( - f"The \"{key}\" value has to be of " - f"string type - actually it is parsed as a {data[1]}" + f"The \"{key}\" value has to be of " + f"string type - actually it is parsed as a {data[1]}" ), exception=InputFileError ) @@ -266,7 +267,7 @@ def _parse_bool(input_dict: InputDictionary, key: str) -> bool | None: ---------- dict : InputDictionary the input dictionary - key : str + key : str the key to get the value from Returns @@ -284,7 +285,7 @@ def _parse_bool(input_dict: InputDictionary, key: str) -> bool | None: except PQKeyError: return None - if data[1] != "bool": + if data[1] not in ["bool", "None"]: logger.error( f"The \"{key}\" value has to be of bool type - actually it is parsed as a {data[1]}", exception=InputFileError diff --git a/PQAnalysis/io/input_file_reader/pq_analysis/pqanalysis_input_file_reader.py b/PQAnalysis/io/input_file_reader/pq_analysis/pqanalysis_input_file_reader.py index bf5f0b10..6f22758b 100644 --- a/PQAnalysis/io/input_file_reader/pq_analysis/pqanalysis_input_file_reader.py +++ b/PQAnalysis/io/input_file_reader/pq_analysis/pqanalysis_input_file_reader.py @@ -129,3 +129,17 @@ def check_known_keys(self, known_keys: List[str] | None = None): "Unknown keys were set in the input file! " f"The known keys are: {known_keys}. They will be ignored!" ) + + def not_defined_optional_keys(self, optional_keys: List[str]): + """ + Checks if optional keys are set in the input file. + If not set, it sets them to None. + + Parameters + ---------- + optional_keys : List[str] + the optional keys + """ + for key in optional_keys: + if key not in self.dictionary.keys(): + self.dictionary.__setitem__(key=key,value=(None,"None","None")) \ No newline at end of file diff --git a/PQAnalysis/io/traj_file/trajectory_reader.py b/PQAnalysis/io/traj_file/trajectory_reader.py index e1fa84b9..3cdf7773 100644 --- a/PQAnalysis/io/traj_file/trajectory_reader.py +++ b/PQAnalysis/io/traj_file/trajectory_reader.py @@ -56,7 +56,7 @@ def __init__( The format is inferred from the file extension. md_format : MDEngineFormat | str, optional The format of the trajectory. Default is MDEngineFormat.PQ. - topology : Topology, optional + topology : Topology | None, optional The topology of the trajectory. Default is None. constant_topology : bool, optional Whether the topology is constant over the trajectory or does change. Default is True. diff --git a/PQAnalysis/tools/add_molecule.py b/PQAnalysis/tools/add_molecule.py index 1b6d2010..5e624b2d 100644 --- a/PQAnalysis/tools/add_molecule.py +++ b/PQAnalysis/tools/add_molecule.py @@ -422,7 +422,10 @@ def add_molecules(self) -> List[AtomicSystem]: rotation_angle_step=self.rotation_angle_step ) - return list(np.atleast_1d(fitted_systems)) + if isinstance(fitted_systems, AtomicSystem): + return [fitted_systems] + + return fitted_systems def _read_files(self): """ diff --git a/PQAnalysis/topology/shake_topology.py b/PQAnalysis/topology/shake_topology.py index da3d6bf4..45ad0bc9 100644 --- a/PQAnalysis/topology/shake_topology.py +++ b/PQAnalysis/topology/shake_topology.py @@ -126,7 +126,7 @@ def average_equivalents( """ for equivalent_indices in indices: - _indices = np.nonzero(np.in1d(self.indices, equivalent_indices))[0] + _indices = np.nonzero(np.isin(self.indices, equivalent_indices))[0] mean_distance = np.mean(self.distances[_indices]) @@ -143,7 +143,7 @@ def average_equivalents( for i, equivalent_indices in enumerate(indices): _indices = np.nonzero( - np.in1d(self.indices, equivalent_indices) + np.isin(self.indices, equivalent_indices) )[0] for index in _indices: diff --git a/PQAnalysis/traj/trajectory.py b/PQAnalysis/traj/trajectory.py index b6b4efac..93dd36e8 100644 --- a/PQAnalysis/traj/trajectory.py +++ b/PQAnalysis/traj/trajectory.py @@ -57,7 +57,10 @@ def __init__( if frames is None: frames = [] - self._frames = list(np.atleast_1d(frames)) + if isinstance(frames, AtomicSystem): + frames = [frames] + + self._frames = frames.copy() self.logger = setup_logger(self.logger) @@ -172,13 +175,13 @@ def __getitem__(self, key: int | slice) -> "AtomicSystem | Trajectory": """ frames = self.frames[key] - if np.shape(frames) != (): - traj = Trajectory(frames) - traj.topology = self.topology - return traj + if isinstance(frames, AtomicSystem): + frames.topology = self.topology + return frames - frames.topology = self.topology - return frames + traj = Trajectory(frames) + traj.topology = self.topology + return traj def __iter__(self) -> Iterable[AtomicSystem]: """ diff --git a/examples/rdf/md.xyz b/examples/rdf/md.xyz new file mode 100644 index 00000000..bd81c43b --- /dev/null +++ b/examples/rdf/md.xyz @@ -0,0 +1,7821 @@ +77 26.04030655 26.04030654 20.84534315 90.0 90.0 119.99999999 + +X 0.0000000000 0.0000000000 0.0000000000 +Q -12.9595499039 5.5894498825 7.3949499130 +Q -2.1812999249 -2.2000000477 0.5985500216 +Q 2.6590499878 -10.6471500397 -10.1204996109 +Q 11.2232007980 -10.2508993149 3.6881999969 +H -4.4092001915 7.6217999458 -3.3794000149 +H -0.5710999966 3.1008000374 -4.0496001244 +H -8.5544004440 7.2536997795 -4.6038999557 +H -10.1674995422 4.6764001846 -3.2411999702 +H -12.1388998032 3.4068000317 -2.9110000134 +H -7.8510999680 0.9914000034 -2.8491001129 +H -2.8699998856 -0.2942000031 -5.4446997643 +H -8.8711004257 9.5459995270 -4.4787998199 +H -4.7673001289 10.0125999451 -3.1415998936 +H -4.9412999153 1.0659999847 -5.3280000687 +H -2.5938000679 4.3868999481 -3.7827999592 +H -9.8445997238 -0.2254000008 -2.3556001186 +H 5.6813998222 -0.3526999950 -8.1385002136 +H 12.8485002518 -2.4326999187 -6.5960001945 +H 3.2713999748 -3.7606999874 -7.1339998245 +H 5.2199001312 -6.9815001488 -6.6683001518 +H 5.4590001106 -9.4997997284 -6.8173999786 +H 9.2982997894 -6.5583000183 -7.8969001770 +H 10.5996999741 1.0537999868 -5.7037000656 +H 1.2476999760 -2.4788000584 -7.4345002174 +H 3.6266000271 0.9666000009 -8.4329004288 +H 8.4635000229 -0.1983000040 -5.9864001274 +H 10.7416000366 -3.7637000084 -6.9900999069 +H 9.5916004181 -9.1379003525 -7.7248001099 +H -4.4548997879 7.3755002022 3.5822999477 +H -0.7032999992 2.8701000214 2.3468999863 +H -8.6974000931 6.9962000847 2.8134000301 +H -10.2890996933 4.1944999695 3.8668000698 +H -12.2115001678 2.7302999496 3.6812999249 +H -7.7779002190 0.7692999840 4.5762000084 +H -3.1912999153 -0.6371999979 1.9400000572 +H -8.8818998337 9.5247001648 2.8763000965 +H -4.6286997795 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b/pyproject.toml @@ -33,7 +33,7 @@ dependencies = [ "yapf", "rich-argparse", "Cython", - "setuptools==70.0.0", + "setuptools==70.0.0" ] [project.optional-dependencies] diff --git a/tests/analysis/rdf/test_rdf.py b/tests/analysis/rdf/test_rdf.py index 2c73065c..e9763e37 100644 --- a/tests/analysis/rdf/test_rdf.py +++ b/tests/analysis/rdf/test_rdf.py @@ -4,7 +4,7 @@ from PQAnalysis.analysis.rdf.exceptions import RDFError from PQAnalysis.analysis import RDF from PQAnalysis.traj import Trajectory -from PQAnalysis.core import Cell +from PQAnalysis.core import Cell, Atom from PQAnalysis.atomic_system import AtomicSystem from PQAnalysis.type_checking import get_type_error_message from PQAnalysis.io import TrajectoryReader @@ -50,10 +50,10 @@ def test__infer_r_max(caplog): logging_name=RDF.__qualname__, logging_level="ERROR", message_to_test=( - "To infer r_max of the RDF analysis, the " - "trajectory cannot be a vacuum trajectory. " - "Please specify r_max manually or use " - "the combination n_bins and delta_r." + "To infer r_max of the RDF analysis, the " + "trajectory cannot be a vacuum trajectory. " + "Please specify r_max manually or use " + "the combination n_bins and delta_r." ), exception=RDFError, function=RDF._infer_r_max, @@ -82,10 +82,10 @@ def test__check_r_max(caplog): logging_name=RDF.__qualname__, logging_level="WARNING", message_to_test=( - f"The calculated r_max {r_max} " - "is larger than the maximum allowed radius " - "according to the box vectors of the trajectory 5.0. " - "r_max will be set to the maximum allowed radius." + f"The calculated r_max {r_max} " + "is larger than the maximum allowed radius " + "according to the box vectors of the trajectory 5.0. " + "r_max will be set to the maximum allowed radius." ), exception=None, function=RDF._check_r_max, @@ -121,10 +121,7 @@ def test__setup_bin_middle_points(): delta_r = 1.0 bin_middle_points = RDF._setup_bin_middle_points( - n_bins, - r_min, - r_max, - delta_r + n_bins, r_min, r_max, delta_r ) assert np.allclose(bin_middle_points, np.array([3.5, 4.5, 5.5, 6.5, 7.5])) @@ -142,11 +139,13 @@ def test__integration(): assert np.allclose( integration, np.array( - [1 / n_total, - 3 / n_total, - 6 / n_total, - 10 / n_total, - 15 / n_total] + [ + 1 / n_total, + 3 / n_total, + 6 / n_total, + 10 / n_total, + 15 / n_total + ] ) ) @@ -160,11 +159,7 @@ def test__norm(): target_density = 2.0 norm = RDF._norm( - n_bins, - delta_r, - target_density, - n_reference_indices, - n_frames + n_bins, delta_r, target_density, n_reference_indices, n_frames ) help_1 = np.arange(0, n_bins) @@ -172,8 +167,7 @@ def test__norm(): norm_ref = (help_2**3 - help_1**3) * delta_r**3 * 4 / 3 * np.pi assert np.allclose( - norm, - norm_ref * target_density * n_reference_indices * n_frames + norm, norm_ref * target_density * n_reference_indices * n_frames ) @@ -186,15 +180,8 @@ def test__add_to_bins(): distances = np.array([1.5, 2.5, 3.5, 3.6, 3.7, 4.5, 4.6, 5.5, 6.5, 8.5]) assert np.allclose( - RDF._add_to_bins(distances, - r_min, - delta_r, - n_bins), - np.array([3, - 2, - 1, - 1, - 0]) + RDF._add_to_bins(distances, r_min, delta_r, n_bins), + np.array([3, 2, 1, 1, 0]) ) @@ -207,9 +194,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "traj", - 1, - Trajectory | TrajectoryReader + "traj", 1, Trajectory | TrajectoryReader ), exception=PQTypeError, function=RDF, @@ -223,9 +208,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "reference_species", - Trajectory(), - SelectionCompatible + "reference_species", Trajectory(), SelectionCompatible ), exception=PQTypeError, function=RDF, @@ -239,9 +222,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "target_species", - Trajectory(), - SelectionCompatible + "target_species", Trajectory(), SelectionCompatible ), exception=PQTypeError, function=RDF, @@ -255,9 +236,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "use_full_atom_info", - 1, - bool + "use_full_atom_info", 1, bool | None ), exception=PQTypeError, function=RDF, @@ -272,9 +251,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "no_intra_molecular", - 1, - bool + "no_intra_molecular", 1, bool | None ), exception=PQTypeError, function=RDF, @@ -289,9 +266,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "r_max", - -1, - PositiveReal | None + "r_max", -1, PositiveReal | None ), exception=PQTypeError, function=RDF, @@ -306,9 +281,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "r_min", - -1, - PositiveReal | None + "r_min", -1, PositiveReal | None ), exception=PQTypeError, function=RDF, @@ -323,9 +296,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "delta_r", - -1, - PositiveReal | None + "delta_r", -1, PositiveReal | None ), exception=PQTypeError, function=RDF, @@ -340,9 +311,7 @@ def test__init__type_checking(self, caplog): logging_name="TypeChecking", logging_level="ERROR", message_to_test=get_type_error_message( - "n_bins", - -1, - PositiveInt | None + "n_bins", -1, PositiveInt | None ), exception=PQTypeError, function=RDF, @@ -354,6 +323,75 @@ def test__init__type_checking(self, caplog): def test__init__(self, caplog): + system1 = AtomicSystem(cell=Cell(10, 10, 10, 90, 90, 90)) + system2 = AtomicSystem(cell=Cell(16, 13, 12, 90, 90, 90)) + traj = Trajectory([system1, system2]) + + # initialize rdf with use_full_atom_info is None + + rdf = RDF( + traj=traj, + reference_species=["h"], + target_species=["h"], + delta_r=0.1, + use_full_atom_info=None + ) + + assert rdf.use_full_atom_info == rdf._use_full_atom_default + + # initialize rdf with use_full_atom_info is not None + + rdf = RDF( + traj=traj, + reference_species=["h"], + target_species=["h"], + delta_r=0.1, + use_full_atom_info=True + ) + + assert rdf.use_full_atom_info is True + + # initialize rdf with no_intra_molecular is None + + rdf = RDF( + traj=traj, + reference_species=["h"], + target_species=["h"], + delta_r=0.1, + no_intra_molecular=None + ) + + assert rdf.no_intra_molecular == rdf._no_intra_molecular_default + + # initialize rdf with no_intra_molecular is not None and r_min is not None + + rdf = RDF( + traj=traj, + reference_species=["h"], + target_species=["h"], + delta_r=0.1, + r_min=3.0, + no_intra_molecular=True + ) + + assert rdf.no_intra_molecular is True + + assert rdf.r_min == 3.0 + + # initialize rdf with r_min is None + + rdf = RDF( + traj=traj, + reference_species=["h"], + target_species=["h"], + delta_r=0.1, + r_min=None, + ) + + assert rdf.r_min == rdf._r_min_default + + # initialize rdf with empty trajectory + assert_logging_with_exception( caplog=caplog, logging_name=RDF.__qualname__, @@ -372,15 +410,17 @@ def test__init__(self, caplog): system2 = AtomicSystem(cell=Cell()) traj = Trajectory([system1, system2]) + # initialize rdf with trajectory with vacuum system or not fully periodic + assert_logging_with_exception( caplog=caplog, logging_name=RDF.__qualname__, logging_level="ERROR", message_to_test=( - "The provided trajectory is not fully periodic " - "or in vacuum, meaning that some frames are in " - "vacuum and others are periodic. This is not " - "supported by the RDF analysis." + "The provided trajectory is not fully periodic " + "or in vacuum, meaning that some frames are in " + "vacuum and others are periodic. This is not " + "supported by the RDF analysis." ), exception=RDFError, function=RDF, @@ -396,6 +436,8 @@ def test__init__(self, caplog): traj = Trajectory([system1, system2]) + # initialize rdf without n_bins or delta_r + assert_logging_with_exception( caplog=caplog, logging_name=RDF.__qualname__, @@ -410,14 +452,16 @@ def test__init__(self, caplog): r_min=3.0, ) + # initialize rdf with r_max, delta_r and n_bins + assert_logging_with_exception( caplog=caplog, logging_name=RDF.__qualname__, logging_level="ERROR", message_to_test=( - "It is not possible to specify all of n_bins, " - "delta_r and r_max in the same RDF analysis as " - "this would lead to ambiguous results." + "It is not possible to specify all of n_bins, " + "delta_r and r_max in the same RDF analysis as " + "this would lead to ambiguous results." ), exception=RDFError, function=RDF, @@ -441,12 +485,7 @@ def test__init__(self, caplog): assert np.isclose(rdf.r_min, 0.0) assert len(rdf.bins) == 5 assert np.allclose( - rdf.bin_middle_points, - np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + rdf.bin_middle_points, np.array([0.5, 1.5, 2.5, 3.5, 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -460,9 +499,9 @@ def test__init__(self, caplog): logging_name=RDF.__qualname__, logging_level="WARNING", message_to_test=( - "The calculated r_max 10.0 is larger than the maximum allowed " - "radius according to the box vectors of the trajectory 5.0. " - "r_max will be set to the maximum allowed radius." + "The calculated r_max 10.0 is larger than the maximum allowed " + "radius according to the box vectors of the trajectory 5.0. " + "r_max will be set to the maximum allowed radius." ), exception=None, function=RDF, @@ -485,9 +524,9 @@ def test__init__(self, caplog): logging_name=RDF.__qualname__, logging_level="ERROR", message_to_test=( - "To infer r_max of the RDF analysis, the trajectory cannot " - "be a vacuum trajectory. Please specify r_max manually or " - "use the combination n_bins and delta_r." + "To infer r_max of the RDF analysis, the trajectory cannot " + "be a vacuum trajectory. Please specify r_max manually or " + "use the combination n_bins and delta_r." ), exception=RDFError, function=RDF, @@ -502,9 +541,9 @@ def test__init__(self, caplog): logging_name=RDF.__qualname__, logging_level="ERROR", message_to_test=( - "To infer r_max of the RDF analysis, the trajectory cannot be " - "a vacuum trajectory. Please specify r_max manually or use the " - "combination n_bins and delta_r." + "To infer r_max of the RDF analysis, the trajectory cannot be " + "a vacuum trajectory. Please specify r_max manually or use the " + "combination n_bins and delta_r." ), exception=RDFError, function=RDF, @@ -522,12 +561,7 @@ def test__init__(self, caplog): assert np.isclose(rdf.r_min, 0.0) assert len(rdf.bins) == 5 assert np.allclose( - rdf.bin_middle_points, - np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + rdf.bin_middle_points, np.array([0.5, 1.5, 2.5, 3.5, 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -540,12 +574,115 @@ def test__init__(self, caplog): assert np.isclose(rdf.r_min, 0.0) assert len(rdf.bins) == 5 assert np.allclose( - rdf.bin_middle_points, - np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + rdf.bin_middle_points, np.array([0.5, 1.5, 2.5, 3.5, 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) + + def test_average_volume(self, caplog): + + system1 = AtomicSystem(cell=Cell(10.0, 10.0, 10.0, 90, 90, 90)) + system2 = AtomicSystem(cell=Cell(20.0, 20.0, 20.0, 90, 90, 90)) + system3 = AtomicSystem(cell=Cell(10.0, 10.0, 10.0, 90, 90, 90)) + system4 = AtomicSystem(cell=Cell(20.0, 20.0, 20.0, 90, 90, 90)) + traj = Trajectory([system1, system2, system3, system4]) + + rdf = RDF(traj, ["h"], ["h"], delta_r=0.1, n_bins=5) + v = np.mean([10.0**3, 20.0**3, 10.0**3, 20.0**3]) + assert np.isclose(rdf.average_volume, v) + + system1 = AtomicSystem(cell=Cell(10.0, 10.0, 10.0, 90, 90, 120)) + system2 = AtomicSystem(cell=Cell(20.0, 20.0, 20.0, 90, 90, 120)) + system3 = AtomicSystem(cell=Cell(10.0, 10.0, 10.0, 90, 90, 120)) + system4 = AtomicSystem(cell=Cell(20.0, 20.0, 20.0, 90, 90, 120)) + traj = Trajectory([system1, system2, system3, system4]) + rdf = RDF(traj, ["h"], ["h"], delta_r=0.1, n_bins=5) + v = np.mean( + [ + 10.0**3 * np.sin(np.deg2rad(120)), + 20.0**3 * np.sin(np.deg2rad(120)), + 10.0**3 * np.sin(np.deg2rad(120)), + 20.0**3 * np.sin(np.deg2rad(120)) + ] + ) + assert np.isclose(rdf.average_volume, v) + + def test__initialize_run(self, caplog): + + system1 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + system2 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + + traj = Trajectory([system1, system2]) + + rdf = RDF(traj, ["H"], ["H"], delta_r=0.1, n_bins=5) + + rdf._initialize_run() + + assert np.isclose(rdf._average_volume, rdf.average_volume, atol=1e-6) + + assert np.isclose(rdf._average_volume, 10**3, atol=1e-6) + + assert len(rdf.reference_indices) == 2 + + assert np.isclose(rdf._reference_density, 2 / (10**3), atol=1e-6) + + def test__initialize_target_index_combinations_no_intra_molecular( + self, caplog + ): + # Create atomic systems + system1 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + system2 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + + traj = Trajectory([system1, system2]) + + rdf = RDF( + traj, ["H"], ["H"], delta_r=0.1, n_bins=5, no_intra_molecular=True + ) + + rdf._initialize_target_index_combinations() + + assert len(rdf.target_index_combinations) == len(rdf.reference_indices) + print(rdf.target_index_combinations) + + expected_combinations = [np.array([1]), np.array([0])] + + assert np.array_equal( + rdf.target_index_combinations, expected_combinations + ) + + def test__finalize_run(self, caplog): + + system1 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + system2 = AtomicSystem( + atoms=[Atom("H"), Atom("H"), Atom("C")], + pos=np.array([[0, 0, 0], [1, 0, 0], [2, 0, 0]]), + cell=Cell(10, 10, 10, 90, 90, 90) + ) + + traj = Trajectory([system1, system2]) + + rdf = RDF(traj, ["H"], ["H"], delta_r=0.1, n_bins=5) + + rdf._initialize_run() + + rdf._finalize_run() diff --git a/tests/analysis/rdf/test_rdfInputFileReader.py b/tests/analysis/rdf/test_rdfInputFileReader.py index ef02a6de..21e75163 100644 --- a/tests/analysis/rdf/test_rdfInputFileReader.py +++ b/tests/analysis/rdf/test_rdfInputFileReader.py @@ -1,7 +1,7 @@ import pytest from PQAnalysis.analysis.rdf.rdf_input_file_reader import RDFInputFileReader -from PQAnalysis.io.input_file_reader.exceptions import InputFileError +from PQAnalysis.io.input_file_reader.exceptions import InputFileError, InputFileWarning from PQAnalysis.type_checking import get_type_error_message from PQAnalysis.exceptions import PQTypeError, PQFileNotFoundError @@ -30,20 +30,26 @@ def test__init__type_checking(self, caplog): caplog=caplog, logging_name="TypeChecking", logging_level="ERROR", - message_to_test=get_type_error_message("filename", - 1.0, - str), + message_to_test=get_type_error_message("filename", 1.0, str), exception=PQTypeError, function=RDFInputFileReader, filename=1.0, ) @pytest.mark.parametrize("example_dir", ["rdf"], indirect=False) - def test_read(self, test_with_data_dir): + def test_restart_no_intra_molecular_not_none(self, test_with_data_dir): + reader = RDFInputFileReader("input_no_intra_molecular_restart.in") with pytest.raises(InputFileError) as exception: - reader = RDFInputFileReader("required_keys_not_given.in") reader.read() - assert str( - exception.value - ) == f"Not all required keys were set in the input file! The required keys are: \ -{RDFInputFileReader.required_keys}." + assert str(exception.value) == ( + "The no_intra_molecular key can only be used if both a restart file and a moldescriptor file are given." + ) + + @pytest.mark.parametrize("example_dir", ["rdf"], indirect=False) + def test_moldescriptor_no_restart(self, test_with_data_dir): + reader = RDFInputFileReader("input_moldescriptor_restart.in") + with pytest.raises(InputFileError) as exception: + reader.read() + assert str(exception.value) == ( + "The moldescriptor_file key can only be used in a meaningful way if a restart file is given." + ) diff --git a/tests/analysis/rdf/test_rdfOutputFileReader.py b/tests/analysis/rdf/test_rdfOutputFileReader.py index e80800c9..94c302cf 100644 --- a/tests/analysis/rdf/test_rdfOutputFileReader.py +++ b/tests/analysis/rdf/test_rdfOutputFileReader.py @@ -1,6 +1,12 @@ import pytest +import numpy as np +from beartype.typing import Tuple +from PQAnalysis.types import Np1DNumberArray +from PQAnalysis.io.traj_file.trajectory_reader import TrajectoryReader +from PQAnalysis.topology.topology import Topology from PQAnalysis.analysis.rdf import RDFDataWriter, RDFLogWriter, RDF + from PQAnalysis.type_checking import get_type_error_message from PQAnalysis.exceptions import PQTypeError @@ -9,6 +15,162 @@ from ...conftest import assert_logging_with_exception +class TestRDFDataWriter: + + def test__type_checking(self,caplog): + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "filename", + 1.0, + str + ), + exception=PQTypeError, + function=RDFDataWriter, + filename=1.0, + ) + + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "data", + 1.0, + Tuple[Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray] + ), + exception=PQTypeError, + function=RDFDataWriter("test.out").write, + data=1.0, + ) + + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "data", + Tuple[np.array([1.0, 2.0, 3.0]), + np.array([4.0, 5.0, 6.0]), + np.array([7.0, 8.0, 9.0]), + np.array([10.0, 11.0, 12.0]), + np.array([13.0, 14.0, 15.0])], + Tuple[Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray] + ), + exception=PQTypeError, + function=RDFDataWriter("test.out").write, + data=Tuple[np.array([1.0, 2.0, 3.0]), + np.array([4.0, 5.0, 6.0]), + np.array([7.0, 8.0, 9.0]), + np.array([10.0, 11.0, 12.0]), + np.array([13.0, 14.0, 15.0])], + ) + + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "data", + Tuple[[1.0, 2.0, 3.0], + [4.0, 5.0, 6.0], + [7.0, 8.0, 9.0], + [10.0, 11.0, 12.0], + [13.0, 14.0, 15.0]], + Tuple[Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray] + ), + exception=PQTypeError, + function=RDFDataWriter("test.out").write, + data=tuple[[1.0, 2.0, 3.0], + [4.0, 5.0, 6.0], + [7.0, 8.0, 9.0], + [10.0, 11.0, 12.0], + [13.0, 14.0, 15.0]], + ) + + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "data", + [[1.0, 2.0, 3.0], + [4.0, 5.0, 6.0], + [7.0, 8.0, 9.0], + [10.0, 11.0, 12.0], + [13.0, 14.0, 15.0]], + Tuple[Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray] + ), + exception=PQTypeError, + function=RDFDataWriter("test.out").write, + data=[[1.0, 2.0, 3.0], + [4.0, 5.0, 6.0], + [7.0, 8.0, 9.0], + [10.0, 11.0, 12.0], + [13.0, 14.0, 15.0]], + ) + + assert_logging_with_exception( + caplog=caplog, + logging_name="TypeChecking", + logging_level="ERROR", + message_to_test=get_type_error_message( + "data", + tuple(np.array([1.0, 2.0, 3.0])), + Tuple[Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray] + ), + exception=PQTypeError, + function=RDFDataWriter("test.out").write, + data=tuple(np.array([1.0, 2.0, 3.0])) + ) + + def test__init__(self): + writer = RDFDataWriter("test.out") + assert writer.filename == "test.out" + writer.close() + + @pytest.mark.parametrize("example_dir", ["rdf"], indirect=False) + def test_write(self, test_with_data_dir): + writer = RDFDataWriter("test.out") + data = tuple([np.array([1.0, 2.0, 3.0]),np.array([4.0, 5.0, 6.0]),np.array([7.0, 8.0, 9.0]),np.array([10.0, 11.0, 12.0]), np.array([13.0, 14.0, 15.0])]) + writer.write( + ( + data + ) + ) + + writer.close() + + with open("test.out") as file: + lines = file.readlines() + + assert lines == [ + "1.0 4.0 7.0 10.0 13.0\n", + "2.0 5.0 8.0 11.0 14.0\n", + "3.0 6.0 9.0 12.0 15.0\n", + ] class TestRDFLogWriter: @@ -50,3 +212,49 @@ def test__type_checking(self, caplog): function=RDFLogWriter("test.out").write_after_run, rdf=1.0, ) + + @pytest.mark.parametrize("example_dir", ["rdf"], indirect=False) + def test_write_before_run(self, test_with_data_dir): + writer = RDFLogWriter("test.out") + traj_reader = TrajectoryReader("traj.xyz",topology=Topology()) + ref_selection = "H" + target_selection = "O" + rdf = RDF( + traj=traj_reader, + reference_species=ref_selection, + target_species=target_selection, + delta_r=0.1 + ) + + writer.write_before_run(rdf) + writer.close() + + with open("test.out",encoding="utf-8") as file: + lines = file.readlines() + lines = lines[17:] # skip header + angstrom = '\u212B'.encode('utf-8') + assert lines == [ + "RDF calculation:\n", + "\n", + f" Number of bins: {rdf.n_bins}\n", + f" Bin width: {rdf.delta_r} {angstrom}\n", + f" Minimum radius: {rdf.r_min} {angstrom}\n", + f" Maximum radius: {rdf.r_max} {angstrom}\n", + "\n", + f" Number of frames: {rdf.n_frames}\n", + f" Number of atoms: {rdf.n_atoms}\n", + "\n", + f" Reference selection: {rdf.reference_selection}\n", + f" total number of atoms in reference selection: {len(rdf.reference_indices)}\n", + f" Target selection: {rdf.target_selection}\n", + f" total number of atoms in target selection: {len(rdf.target_indices)}\n", + "\n", + f" Eliminate intra molecular contributions: {rdf.no_intra_molecular}\n", + "\n", + "\n", + "\n", + "\n", + "\n", + ] + + diff --git a/tests/atomicSystem/test_atomic_system.py b/tests/atomicSystem/test_atomic_system.py index 9bcc15db..4e73580e 100644 --- a/tests/atomicSystem/test_atomic_system.py +++ b/tests/atomicSystem/test_atomic_system.py @@ -356,6 +356,20 @@ def test_n_atoms(self, caplog): system ) + def test__len__(self): + system = AtomicSystem() + assert len(system) == 0 + + system = AtomicSystem(pos=np.array([[0, 0, 0], [1, 1, 1]])) + assert len(system) == 2 + + system = AtomicSystem( + pos=np.array([[0, 0, 0], [1, 1, 1]]), + atoms=[Atom('C'), Atom('H')], + cell=Cell(0.75, 0.75, 0.75) + ) + assert len(system) == 2 + def test__str__(self): """ Test the __str__ method of the AtomicSystem class. diff --git a/tests/data/inputFileReader/PQAnalysis_input/input_PQ.in b/tests/data/inputFileReader/PQAnalysis_input/input_PQ.in new file mode 100644 index 00000000..4322f15c --- /dev/null +++ b/tests/data/inputFileReader/PQAnalysis_input/input_PQ.in @@ -0,0 +1,4 @@ +required_key1 = 1 +required_key2 = 2 +optional_key1 = 3 +optional_key2 = 4 diff --git a/tests/data/inputFileReader/PQAnalysis_input/input_QMCFC.in b/tests/data/inputFileReader/PQAnalysis_input/input_QMCFC.in new file mode 100644 index 00000000..e69de29b diff --git a/tests/data/inputFileReader/PQAnalysis_input/input_unknown_keys.in b/tests/data/inputFileReader/PQAnalysis_input/input_unknown_keys.in new file mode 100644 index 00000000..8fe239a6 --- /dev/null +++ b/tests/data/inputFileReader/PQAnalysis_input/input_unknown_keys.in @@ -0,0 +1,3 @@ +known_keys1 = 1 +known_keys2 = 2 +unknown_key = 3 \ No newline at end of file diff --git a/tests/data/rdf/input_moldescriptor_restart.in b/tests/data/rdf/input_moldescriptor_restart.in new file mode 100644 index 00000000..e7c77c48 --- /dev/null +++ b/tests/data/rdf/input_moldescriptor_restart.in @@ -0,0 +1,5 @@ +traj_files = md-00.xyz +reference_selection = C +target_selection = C +out_file = rdf.out +moldescriptor_file = moldescriptor.dat \ No newline at end of file diff --git a/tests/data/rdf/input_no_intra_molecular_restart.in b/tests/data/rdf/input_no_intra_molecular_restart.in new file mode 100644 index 00000000..d14717fb --- /dev/null +++ b/tests/data/rdf/input_no_intra_molecular_restart.in @@ -0,0 +1,7 @@ +traj_files = md-00.xyz +reference_selection = C +target_selection = C +out_file = rdf.out +delta_r = 0.05 +restart_file = md-00.rst +no_intra_molecular = True diff --git a/tests/data/rdf/input_no_restart.in b/tests/data/rdf/input_no_restart.in new file mode 100644 index 00000000..747d9790 --- /dev/null +++ b/tests/data/rdf/input_no_restart.in @@ -0,0 +1,5 @@ +traj_files = traj.xyz +reference_selection = C +target_selection = C +out_file = rdf.out +delta_r = 0.05 \ No newline at end of file diff --git a/tests/data/rdf/required_keys_not_given.in b/tests/data/rdf/required_keys_not_given.in deleted file mode 100644 index 9d4dd1e5..00000000 --- a/tests/data/rdf/required_keys_not_given.in +++ /dev/null @@ -1,8 +0,0 @@ -traj_files = test - -REFErence_selection -asdf -asdfasdf -asdf -END - diff --git a/tests/data/rdf/traj.xyz b/tests/data/rdf/traj.xyz new file mode 100644 index 00000000..133b5ebe --- /dev/null +++ b/tests/data/rdf/traj.xyz @@ -0,0 +1,12 @@ +2 1.0 1.0 1.0 + +X 0 0 0 +X 1 0 0 +2 1.0 1.0 1.0 + +X 0 0 0 +X 0 0 1 +2 1.0 1.0 1.0 + +X 0 0 0 +X 0 1 0 \ No newline at end of file diff --git a/tests/io/inputFileReader/PQAnalysis/test_parse.py b/tests/io/inputFileReader/PQAnalysis/test_parse.py index 41d1f2e1..7d80cd69 100644 --- a/tests/io/inputFileReader/PQAnalysis/test_parse.py +++ b/tests/io/inputFileReader/PQAnalysis/test_parse.py @@ -75,13 +75,17 @@ def test_parse_files(): assert parse._parse_files(input_dict, "c") == ["file1", "file2"] - input_dict["d"] = (2, "int", "1") + input_dict["d"] = ("None", "None", "1") + + assert parse._parse_files(input_dict, "d") == None + + input_dict["e"] = (2, "int", "1") with pytest.raises(InputFileError) as exception: - parse._parse_files(input_dict, "d") + parse._parse_files(input_dict, "e") assert str( exception.value - ) == "The \"d\" value has to be either a string, glob or a list of strings - actually it is parsed as a int" + ) == "The \"e\" value has to be either a string, glob or a list of strings - actually it is parsed as a int" diff --git a/tests/io/inputFileReader/PQAnalysis/test_pqanalysis_input_file_reader.py b/tests/io/inputFileReader/PQAnalysis/test_pqanalysis_input_file_reader.py new file mode 100644 index 00000000..3dfa601f --- /dev/null +++ b/tests/io/inputFileReader/PQAnalysis/test_pqanalysis_input_file_reader.py @@ -0,0 +1,114 @@ +import pytest +import numpy as np + +from PQAnalysis.io.base import PQFileNotFoundError +from tests.io.inputFileReader.PQ.test_PQ_inputFileReader import InputFileReader + +from ... import pytestmark + +from PQAnalysis.io.input_file_reader.pq_analysis.pqanalysis_input_file_reader import PQAnalysisInputFileReader +from PQAnalysis.io.input_file_reader.formats import InputFileFormat + +from PQAnalysis.io.input_file_reader.exceptions import InputFileError, InputFileWarning, InputFileFormatError +from PQAnalysis.exceptions import PQValueError + + + +class TestPQAnalysisInputFileReader: + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test__init__(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + + assert pqanalysis_input_file_reader.filename == "input_PQ.in" + assert pqanalysis_input_file_reader.format == InputFileFormat.PQANALYSIS + assert pqanalysis_input_file_reader.parser.filename == "input_PQ.in" + assert pqanalysis_input_file_reader.parser.input_format == InputFileFormat.PQANALYSIS + + assert pqanalysis_input_file_reader.dictionary is None + assert pqanalysis_input_file_reader.raw_input_file is None + + def test__init__no_input_file(self): + with pytest.raises(PQFileNotFoundError) as exception: + pqanalysis_input_file_reader = PQAnalysisInputFileReader( + "no_input_file.in" + ) + assert str(exception.value) == f"File no_input_file.in not found." + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test_read(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + + pqanalysis_input_file_dictonary = pqanalysis_input_file_reader.read() + + assert pqanalysis_input_file_reader.raw_input_file == open( + "input_PQ.in", "r" + ).read() + assert pqanalysis_input_file_reader.dictionary == pqanalysis_input_file_reader.parser.parse( + ) + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test_check_required_keys(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + pqanalysis_input_file_reader.read() + + required_keys = ["required_key1", "required_key2"] + + assert pqanalysis_input_file_reader.check_required_keys( + required_keys + ) == None + + required_keys = ["required_key1", "required_key2", "required_key3"] + with pytest.raises(InputFileError) as exception: + pqanalysis_input_file_reader.check_required_keys(required_keys) + assert str(exception.value) == ( + "Not all required keys were set in the input file! The required keys are: ['required_key1', 'required_key2', 'required_key3']." + ) + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test_check_known_keys(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + pqanalysis_input_file_reader.read() + + known_keys = [ + "required_key1", "required_key2", "optional_key1", "optional_key2" + ] + + assert pqanalysis_input_file_reader.check_known_keys( + known_keys + ) == None + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test_check_known_keys_no_known_keys(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + pqanalysis_input_file_reader.read() + known_keys = None + assert pqanalysis_input_file_reader.check_known_keys( + known_keys + ) == None + + @pytest.mark.parametrize( + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False + ) + def test_not_defined_optional_keys(self, test_with_data_dir): + pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") + pqanalysis_input_file_reader.read() + + optional_keys = ["optional_key1", "optional_key2", "optional_key3"] + + assert pqanalysis_input_file_reader.not_defined_optional_keys( + optional_keys + ) == None + assert pqanalysis_input_file_reader.dictionary["optional_key3"] == ( + None, "None", "None" + )