From d787e943df481b871e098ee8da569a3700c40a13 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Mon, 5 Aug 2024 21:13:40 +0200 Subject: [PATCH 01/43] Refactor: Add __len__ method to AtomicSystem class --- PQAnalysis/atomic_system/atomic_system.py | 11 +++++++++++ tests/atomicSystem/test_atomic_system.py | 14 ++++++++++++++ 2 files changed, 25 insertions(+) diff --git a/PQAnalysis/atomic_system/atomic_system.py b/PQAnalysis/atomic_system/atomic_system.py index cca73fa2..7729a4ee 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. 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. From f43393d657915992903be93864c2ed492c9d7f8a Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Mon, 5 Aug 2024 21:33:24 +0200 Subject: [PATCH 02/43] chore: Update setup.py with compiler directive for Python 3 compatibility --- setup.py | 1 + 1 file changed, 1 insertion(+) diff --git a/setup.py b/setup.py index c9a87ade..e02fd111 100644 --- a/setup.py +++ b/setup.py @@ -12,6 +12,7 @@ sources=['PQAnalysis/io/traj_file/process_lines.pyx'], include_dirs=[np.get_include()] ) + compiler_directives={'language_level': 3} ) setup( From b2a96002dfb9df97a3a1e40df4403b198a4ccb90 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Mon, 5 Aug 2024 21:40:36 +0200 Subject: [PATCH 03/43] bug: Missing comma in setup.py --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index e02fd111..978e8d0d 100644 --- a/setup.py +++ b/setup.py @@ -11,7 +11,7 @@ 'PQAnalysis.io.traj_file.process_lines', sources=['PQAnalysis/io/traj_file/process_lines.pyx'], include_dirs=[np.get_include()] - ) + ), compiler_directives={'language_level': 3} ) From 7048666713c287af16772ea2b1c1c22b041241c0 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Tue, 6 Aug 2024 09:06:01 +0200 Subject: [PATCH 04/43] chore: Update setup.py, compiler directive for Python 3 compatibility is not needed --- setup.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/setup.py b/setup.py index 978e8d0d..c9a87ade 100644 --- a/setup.py +++ b/setup.py @@ -11,8 +11,7 @@ 'PQAnalysis.io.traj_file.process_lines', sources=['PQAnalysis/io/traj_file/process_lines.pyx'], include_dirs=[np.get_include()] - ), - compiler_directives={'language_level': 3} + ) ) setup( From 229bfae8cc9f1ebcc4fc879d2c7f4636ebaa5682 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 14:25:54 +0100 Subject: [PATCH 05/43] add a function which adds not defined optional keys in the directory to avoid error messages after calling them --- .../pq_analysis/pqanalysis_input_file_reader.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) 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..59604e99 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 +129,19 @@ 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[key] = None + + \ No newline at end of file From d64f70a77d90479a2285a4d63c5862eaec1964be Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 14:26:59 +0100 Subject: [PATCH 06/43] use this new not_defined_optional_keys function --- PQAnalysis/analysis/rdf/rdf_input_file_reader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 143992ac..020bc5ba 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -76,6 +76,7 @@ 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)): From e7db465a7f16d3dc67556e7aa9a6f5e100b3bea2 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:17:37 +0100 Subject: [PATCH 07/43] add None in the if conditions to ensure that NoneType are not causing error messages --- .../io/input_file_reader/pq_analysis/_parse.py | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py index a273a091..f311fde3 100644 --- a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py +++ b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py @@ -87,7 +87,7 @@ 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 @@ -132,7 +132,10 @@ 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 " @@ -170,7 +173,7 @@ 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 @@ -245,7 +248,7 @@ 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 " @@ -266,7 +269,7 @@ 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 @@ -283,8 +286,8 @@ def _parse_bool(input_dict: InputDictionary, key: str) -> bool | None: data = input_dict[key] 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 From 275b3dc65c2e437dcd935306798b1923b7e8b749 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:19:17 +0100 Subject: [PATCH 08/43] rewrite the not_defined_optional_keys function with __setitem__ method to ensure the set item is defined as tuple --- .../pq_analysis/pqanalysis_input_file_reader.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) 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 59604e99..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 @@ -142,6 +142,4 @@ def not_defined_optional_keys(self, optional_keys: List[str]): """ for key in optional_keys: if key not in self.dictionary.keys(): - self.dictionary[key] = None - - \ No newline at end of file + self.dictionary.__setitem__(key=key,value=(None,"None","None")) \ No newline at end of file From cc1e0590d14d9d58035b4c73726b3f6bacea2284 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:28:11 +0100 Subject: [PATCH 09/43] add None in the function annotations --- PQAnalysis/analysis/rdf/rdf.py | 12 ++++++------ PQAnalysis/io/traj_file/trajectory_reader.py | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 99cb4c7b..68ed4730 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -31,7 +31,6 @@ from .exceptions import RDFError - class RDF: """ @@ -75,8 +74,8 @@ 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 +91,10 @@ 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 +192,7 @@ def __init__( ############################################ # Initialize Trajectory iterator/generator # ############################################ - + self.cells = traj.cells if isinstance(traj, TrajectoryReader): @@ -209,6 +208,7 @@ def __init__( ) self.first_frame = next(self.frame_generator) + self.topology = traj.topology self._setup_bins( 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. From 409a3be41cdafd49947fd4214b57c09b1489f5da Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 17:58:29 +0100 Subject: [PATCH 10/43] if restart file and moldescriptor are empty it is not working because of the selection. The topology would be empty if it is not defined. --- PQAnalysis/analysis/rdf/rdf_input_file_reader.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 020bc5ba..560af2df 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -77,7 +77,7 @@ def read(self): 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)): self.logger.error( @@ -97,6 +97,16 @@ def read(self): exception=InputFileError, ) + if self.restart_file is None and self.moldescriptor_file is None: + self.logger.error( + ( + "The restart_file key or the moldescriptor_file key with restart_file key " + "have to be set in order to use the RDF analysis." + "It is needed for the selection of the target and reference residues." + ), + exception=InputFileError, + ) + input_keys_documentation = f""" From 375eb49a0fc377c23bfa7f696cb40ed6013fe32b Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 18:12:24 +0100 Subject: [PATCH 11/43] target density was not defined for no_intra_molecular=False; now the rdf is running without error messages --- PQAnalysis/analysis/rdf/rdf.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 68ed4730..ed27f228 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -526,8 +526,11 @@ def _finalize_run( differential_bins : Np1DNumberArray The differential bins of the RDF analysis based on the spherical shell model. """ - - target_density = len(self.target_index_combinations[0]) + if self.no_intra_molecular: + target_density = len(self.target_index_combinations[0]) + else: + target_density = len(self.target_indices) + target_density /= self._average_volume norm = self._norm( From eac4dc10c9aa006c0c6cde5e64b1a6f9666b05bb Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" Date: Wed, 11 Dec 2024 22:27:09 +0000 Subject: [PATCH 12/43] Add .github/.pylint_cache on push event --- .github/.pylint_cache/PQAnalysis_1.stats | Bin 16952 -> 17266 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/.github/.pylint_cache/PQAnalysis_1.stats b/.github/.pylint_cache/PQAnalysis_1.stats index e119cb39d21392b5c1464700ee31ca82cc2e25d8..8f29606e798cf8281af7a001b11c745e489c69ca 100644 GIT binary patch delta 4327 zcmaJ^du&_f6~~Sp$FXDQ;n;~Ev7KjQC(gTRny339EuoN5bs7{kbyJhi7eA8NVGW&V zD_Bv*h1~R)u#IjL)r4R}ltyfH8$=cAP_>o8`bWp4QkCtGAtcnUbemKStvla$okt7X zABpch-#Oa!Qu}WG%$Dz;0YAqbFCjCZ36i@Z8)KA z$E&&R`8mup^eU?ux@Q_61^xKS<-}f}0iV0g_{3nul0Kku;G)5X-dqWP%N@WGLk<3E z2+;2qJr^#4&k)hH5l=O&jfFUxYu9M;c;0>V|LwdXy_R^2aKB|Mu35wQxL^ZnT~@qc zZNQ%_UHFZ)9dmTnRJajJs}1-1oanV0V6|)(e8Dyo_E`Nm=^UWYS;P?R|t`gjEHQ=Oc7%%smaL8rPH8IZ)hX%8bQv9SmACH!s@UL=@ zIhV}(nebb#gi>CH54ugbYIowa-GJHh%@}j`kxpw?s7+HXxO^Q2_@%`zyozJdUW!zw z5yM3-IAgbFpN)94!+=LCoSFt)E4=SGDd9}NFQlLq^9<=*OXgenCgU1~U znmSC_e7IUvkDbLQHS5G%eR1Heoh5D!erp@WKZ-|@vhBij=>w=LeF*1DAHh%E_hQt& z<+#I)g5FZ}xf}7EX#;XhlX~vpLx}kLu{hwxLBAiD{OjTLZ^FyIjTrY8;zDHw6s-;) z`VBZ**#T|Xi(5WFzVvQ{sj^@2j1J`C7bF|*cT#TrxUaHDR@m1<5%Qz3xfbsm?Od9C{?zD$ zWc;qikGWbW>WuYJYHLwqc4F3OKsvwAY$O#NuG(q23PsH>%r+Zg%J<`VUpYQ2vg4}? 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" - "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, @@ -61,7 +59,6 @@ def test__infer_r_max(caplog): ) - def test__check_r_max(caplog): r_max = 5.0 traj = Trajectory() @@ -82,10 +79,10 @@ 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, @@ -96,7 +93,6 @@ def test__check_r_max(caplog): assert np.isclose(r_max, 5.0) - def test__calculate_r_max(caplog): n_bins = 50 delta_r = 0.1 @@ -113,7 +109,6 @@ def test__calculate_r_max(caplog): assert np.isclose(r_max, 8.0) - def test__setup_bin_middle_points(): n_bins = 5 r_min = 3.0 @@ -130,7 +125,6 @@ def test__setup_bin_middle_points(): assert np.allclose(bin_middle_points, np.array([3.5, 4.5, 5.5, 6.5, 7.5])) - def test__integration(): bins = np.array([1, 2, 3, 4, 5]) len_reference_indices = 3 @@ -142,16 +136,15 @@ 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] ) ) - def test__norm(): n_bins = 5 n_frames = 10 @@ -177,7 +170,6 @@ def test__norm(): ) - def test__add_to_bins(): n_bins = 5 r_min = 3.0 @@ -187,18 +179,17 @@ def test__add_to_bins(): assert np.allclose( RDF._add_to_bins(distances, - r_min, - delta_r, - n_bins), + r_min, + delta_r, + n_bins), np.array([3, - 2, - 1, - 1, - 0]) + 2, + 1, + 1, + 0]) ) - class TestRDF: def test__init__type_checking(self, caplog): @@ -207,9 +198,9 @@ 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 +214,9 @@ 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 +230,9 @@ 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 +246,9 @@ 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 +263,9 @@ 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 +280,9 @@ 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 +297,9 @@ 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 +314,9 @@ 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 +331,9 @@ 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, @@ -377,10 +368,10 @@ def test__init__(self, 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, @@ -415,9 +406,9 @@ def test__init__(self, 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, @@ -443,10 +434,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -460,9 +451,9 @@ 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 +476,9 @@ 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 +493,9 @@ 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, @@ -524,10 +515,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -542,10 +533,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) From dffb1d0add8b867511621a967797c235ae077693 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 15 Dec 2024 15:35:15 +0100 Subject: [PATCH 14/43] update GitHub Actions to use setup-python@v5 --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From bfb03650c9d902569b20409bae534b4a3fc3189f Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 29 Dec 2024 23:36:22 +0100 Subject: [PATCH 15/43] fix: Disable iteration over AtomicSystem object --- PQAnalysis/atomic_system/atomic_system.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/PQAnalysis/atomic_system/atomic_system.py b/PQAnalysis/atomic_system/atomic_system.py index 7729a4ee..ab3cb566 100644 --- a/PQAnalysis/atomic_system/atomic_system.py +++ b/PQAnalysis/atomic_system/atomic_system.py @@ -712,3 +712,5 @@ def __repr__(self) -> str: The string representation of the AtomicSystem. """ return self.__str__() + + __iter__ = None # To avoid iteration over the AtomicSystem object From cfb5391f76fd7fee0d31b32c8f0b6d4d41455036 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 29 Dec 2024 23:36:32 +0100 Subject: [PATCH 16/43] fix: Replace np.in1d with np.isin for improved index matching --- PQAnalysis/topology/shake_topology.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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: From 92e68ee9f1b83febc3d288cd180ac07104c437aa Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 29 Dec 2024 23:37:27 +0100 Subject: [PATCH 17/43] bugfix: delete atleast numpy function and handle input types directly. --- PQAnalysis/tools/add_molecule.py | 5 ++++- PQAnalysis/traj/trajectory.py | 17 ++++++++++------- 2 files changed, 14 insertions(+), 8 deletions(-) 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/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]: """ From d52e3b16475a5cb8a48dab4fd51f79987d0b25f7 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 29 Dec 2024 23:39:20 +0100 Subject: [PATCH 18/43] fix: update setuptools dependency to latest version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index a8808126..9da0b122 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,7 +33,7 @@ dependencies = [ "yapf", "rich-argparse", "Cython", - "setuptools==70.0.0", + "setuptools", ] [project.optional-dependencies] From 1b191f85f70d6f1b1eff0e79b600fba454527cc4 Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Mon, 30 Dec 2024 00:03:02 +0100 Subject: [PATCH 19/43] fix: pin setuptools to version 70.0.0 so that pytest.sh works --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 9da0b122..87b2b5e0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,7 +33,7 @@ dependencies = [ "yapf", "rich-argparse", "Cython", - "setuptools", + "setuptools==70.0.0" ] [project.optional-dependencies] From 5233c5b182f445c2dd1cb8cbb21539c7bdfbc198 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" Date: Mon, 30 Dec 2024 19:40:07 +0000 Subject: [PATCH 20/43] Add .github/.pylint_cache on push event --- .github/.pylint_cache/PQAnalysis_1.stats | Bin 17266 -> 17284 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/.github/.pylint_cache/PQAnalysis_1.stats b/.github/.pylint_cache/PQAnalysis_1.stats index 8f29606e798cf8281af7a001b11c745e489c69ca..4bf0f0710e9b32e142ff3d02ea47f7314595cb99 100644 GIT binary patch delta 2784 zcmaJ@ZA_C_6y96fq7-Nq`79rTfMTH)0RatAKt~*YK$tVeA6m6~-Z#ZUTU;8=kZjp- zdkwFilKn8w&BSDzF`L88Ok>n6Zdn#T_+gAO#AR;#shR$nS=60#Z(BND_NRUCx#!$- z&U4Or?tT2e^4koK$|pbCuPZ`)s-;5{&o)vGtw!M`c&VG=yPT%U51|4Ss|f zxCGzBPjC&c!$r6ZKf`yh2;Zox#;X}s^Fn^#E`KP-25<n)L68+WQ$kpYsz2? z+=fT+1kQs8j=-d5<5M@mS$GP)dL-4Evc)ggT(wp(}yjqO5WM*h3ETt$7JZ>r| zpNK7?5GlCXc;F7~upd08)VA6!ys zCV1QMR!fJAa$W;IZ39Om^5s-Dg?|b;jP5wrlX@KkbF?_uB{Sw!WsWZxY;7ZJpOP7! zPU5`2rhHVuJPfY?b^}|aBU#e363C~CljG+O$aBXeG@^)xp0&g83q_(se)m3Kz#k)= zL^nuPm!TK+^>^;|1@PO_+;#@>DR_i}ZkHR;uo`yn42JwMQDoy)IUmW<)I`by(5h`_xRMZJduiUNY?=Lro-yl8gecI6xA$yCrTYIhw{)9q>qKc&n%d9{ zlD@FTHtNJ1t|~Kl^cP)Q1nGY zmd9$bb1FfSi%sajGqnwllr_zYUOQ`Gnfr=CZC!OHG)wa)Loa6K(MWJ87zpl(atu^P z={U7JA|ao~o02NHYFlXPBrN;21SqmJGd$Lb?5R7GwFtY_pzv@Hris0Vi6YL^fXqM^ z^Wa7B5d&U_CVXD!x3<}KIV_A77Y?U$e!hmsfPE}UoWEsTOW!0H)htvp>JZJzwl<3Du;eB?-8=L}Os$XUi@SxXIXd*$@@_IYN zrG1gKrS2`sW~&s@%@w5<7LDVv@3Nwi?IB%U#MimNwMVZ*N0!T;o$~ zS=`EKs7M!9`eGvWg?P6ibM9%n%=%$cFC$5r62t7qg>_5?vWdpTh!O?H$t6+LO-a-X z@a)P03^$e(>Deg-*cnh`lJM`tR{XNjRS4Vk1t|(@(7jI$sdO3R!^YZl*~luEHx<>& z?|bC>5Im8NkHlF`Fd9S!KfweM3w|{>7Y{V;R=V*))1Gvx9mf6@HOgw-zoHKrGit{} z2HNcnHb(COWkU5Wh!*q-NbM4M-Uc)^D?l2%OoN2GO&E6FovEN&U7o0Y{z0!fj zjoJ3uJ49TAIMm@*+VDh2MP0YZKlkMr-86k52#Q}4qFg);@fVCJgS1Rs-Xh{|a_pu` z9`tTDtux`6Hy0mz?eo`h@Pf2CT3%s&XO7($2@Z+@f2wUKCnR&OgBRkPSSBSRzDnI8 ze^}i$B5z|>H}ssBReVFL2w83y;?2%nd{Jh>Z#qNqm!6|DAH7}W79U512P)(^R^g$p zb4|_j=|O7KZF>U29lpS}y}^h-*5h3?`Od&wU#Dq67QIeQrN5qzs~7(2vHtM;$PV{E D_-U7} delta 2794 zcmZ`*ZETZO6!xua_f5yvbseSqUiaB{AKk{lZIq7;vw%#(4>HYGX4&a$q1#&2Idx1_ zvheC&JRSZ3qL>&>3>q>cA*hoOBxdo0M8Xe(M1T0h9}-k*UbeJJWN9L8{!6FrV^l>@W?I4Vr& ztvI3F!LKTuS&>Z57!61Lq1euLyjQWM>~pn1dFUbd8s_0Tl*1fcg9u!LtMConhAS`v z7x9Torvaw$azFu3B6?S6g&!T_~rVVVmJZ&U=rG456r-M2*P`?03X6$HIq&E;LA?c1zj+u z8hJgZ`si=jt-6JUH>$1?_7>2$0b-h!Jlq6qvhyb6a5 z^c;coR9Dr+Jsc&djRNdp0()F$d}jhN9E3rfs4gs)P`860mhJ=S(_A=GwGK;a@{Jc@ ztM-V5y9Vd0b6eD19BMC&tB>)=ZB?N^wUEEtBt}BGD$Om>f&De56C$~Ok=zG3txIH* z?fZ(jx|o}?bzSsn4p4B zCrThLRz%*VWv3D!m7Un!M|}QIrQsIeDiMY{$kyf6;+pRfS8JANyZ}UE=nzTPwW1Z| zZv3sTz^3ITNuuH5a40-9M!82v{l;|lX}0Ro%CV%rJSC=U)$~z~AJ-c*#ZH%ch!k+H zzIoO9@A}qN>rR(5ZmNau$3a*5E@`-Zb$O$sepN6=WJ=zAh{)=Vzy*- z;0ZE03FBIJQeuK(0$)HauK-IuHL2<`R`14M&$i|7)1Hd7xLn7HwEPJsR*(ub1%0x} zTpcFlB+N*~1RZmeJRJy+9`r{ef|hrwWA*5oEonO#b_bpt3=Btu;X^_x!OA_XS(c=U z*=e>6<{ihX`tbXP8uPQG!6GTiHi-HnVfW~dzy4Dc+Qi7o~+zu6B51> zLw{pqmauu2PUtIxAS+>(YIYXCYiuxRR+SDe zZj#YqL$d{o&1*0xCnY^$SjRi2(o|Z(KJ^%;G}kG|NUxrLpKM-lx?=3f zxl`)3D>^@I1n(Zf^Ic_Bo*%kOGWeAt=N`X9GT9o7I2<|BErQxY#xJ*|)s(}5vzuF$ z9{hE4Wlj$VDOx<+=rN$rmv8n*!v{t3`^hFOVyQ3BJQxUtR%A;U@D)3Gdo}xbyt@6v z!DUTdE5x6C`8el$c8g|7%B$35M`BWw-h(#X%b^T#p!h;rk;p{_p4#$BOH(dAO*6F2 vp-_0gKh%FH91X;}H Date: Wed, 11 Dec 2024 14:25:54 +0100 Subject: [PATCH 21/43] add a function which adds not defined optional keys in the directory to avoid error messages after calling them --- .../pq_analysis/pqanalysis_input_file_reader.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) 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..59604e99 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 +129,19 @@ 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[key] = None + + \ No newline at end of file From 5ea435105aa96dddbd1215677d320a6f7226271f Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 14:26:59 +0100 Subject: [PATCH 22/43] use this new not_defined_optional_keys function --- PQAnalysis/analysis/rdf/rdf_input_file_reader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 143992ac..020bc5ba 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -76,6 +76,7 @@ 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)): From d72d12480a0b5dd2096871c9db0598ab11fc9b90 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:17:37 +0100 Subject: [PATCH 23/43] add None in the if conditions to ensure that NoneType are not causing error messages --- .../io/input_file_reader/pq_analysis/_parse.py | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py index a273a091..f311fde3 100644 --- a/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py +++ b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py @@ -87,7 +87,7 @@ 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 @@ -132,7 +132,10 @@ 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 " @@ -170,7 +173,7 @@ 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 @@ -245,7 +248,7 @@ 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 " @@ -266,7 +269,7 @@ 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 @@ -283,8 +286,8 @@ def _parse_bool(input_dict: InputDictionary, key: str) -> bool | None: data = input_dict[key] 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 From 5a97cbe87fce45deaa9fbb1dd9f1abca5b064b72 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:19:17 +0100 Subject: [PATCH 24/43] rewrite the not_defined_optional_keys function with __setitem__ method to ensure the set item is defined as tuple --- .../pq_analysis/pqanalysis_input_file_reader.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) 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 59604e99..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 @@ -142,6 +142,4 @@ def not_defined_optional_keys(self, optional_keys: List[str]): """ for key in optional_keys: if key not in self.dictionary.keys(): - self.dictionary[key] = None - - \ No newline at end of file + self.dictionary.__setitem__(key=key,value=(None,"None","None")) \ No newline at end of file From 6ae17a803c20a5b375bf44019fddc25e6705b6ef Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 15:28:11 +0100 Subject: [PATCH 25/43] add None in the function annotations --- PQAnalysis/analysis/rdf/rdf.py | 12 ++++++------ PQAnalysis/io/traj_file/trajectory_reader.py | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 99cb4c7b..68ed4730 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -31,7 +31,6 @@ from .exceptions import RDFError - class RDF: """ @@ -75,8 +74,8 @@ 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 +91,10 @@ 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 +192,7 @@ def __init__( ############################################ # Initialize Trajectory iterator/generator # ############################################ - + self.cells = traj.cells if isinstance(traj, TrajectoryReader): @@ -209,6 +208,7 @@ def __init__( ) self.first_frame = next(self.frame_generator) + self.topology = traj.topology self._setup_bins( 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. From d166c80f5fca82434fb3d223ee7f1eba1291c382 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 17:58:29 +0100 Subject: [PATCH 26/43] if restart file and moldescriptor are empty it is not working because of the selection. The topology would be empty if it is not defined. --- PQAnalysis/analysis/rdf/rdf_input_file_reader.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 020bc5ba..560af2df 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -77,7 +77,7 @@ def read(self): 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)): self.logger.error( @@ -97,6 +97,16 @@ def read(self): exception=InputFileError, ) + if self.restart_file is None and self.moldescriptor_file is None: + self.logger.error( + ( + "The restart_file key or the moldescriptor_file key with restart_file key " + "have to be set in order to use the RDF analysis." + "It is needed for the selection of the target and reference residues." + ), + exception=InputFileError, + ) + input_keys_documentation = f""" From ab32870bf233fb5b196272bbeb014ff7c9c3f132 Mon Sep 17 00:00:00 2001 From: stk Date: Wed, 11 Dec 2024 18:12:24 +0100 Subject: [PATCH 27/43] target density was not defined for no_intra_molecular=False; now the rdf is running without error messages --- PQAnalysis/analysis/rdf/rdf.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 68ed4730..ed27f228 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -526,8 +526,11 @@ def _finalize_run( differential_bins : Np1DNumberArray The differential bins of the RDF analysis based on the spherical shell model. """ - - target_density = len(self.target_index_combinations[0]) + if self.no_intra_molecular: + target_density = len(self.target_index_combinations[0]) + else: + target_density = len(self.target_indices) + target_density /= self._average_volume norm = self._norm( From 3e476c7880869133e794519c4552efe30262f61f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Thu, 12 Dec 2024 09:36:43 +0100 Subject: [PATCH 28/43] add None as type for boolean assert_logging_with_exception --- tests/analysis/rdf/test_rdf.py | 159 ++++++++++++++++----------------- 1 file changed, 75 insertions(+), 84 deletions(-) diff --git a/tests/analysis/rdf/test_rdf.py b/tests/analysis/rdf/test_rdf.py index 2c73065c..38d46f10 100644 --- a/tests/analysis/rdf/test_rdf.py +++ b/tests/analysis/rdf/test_rdf.py @@ -18,7 +18,6 @@ # pylint: disable=protected-access - def test__calculate_n_bins(): r_min = 1.0 r_max = 101.5 @@ -30,7 +29,6 @@ def test__calculate_n_bins(): assert np.isclose(r_max, 101.0) - def test__infer_r_max(caplog): system1 = AtomicSystem(cell=Cell(10, 10, 10, 90, 90, 90)) @@ -50,10 +48,10 @@ 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, @@ -61,7 +59,6 @@ def test__infer_r_max(caplog): ) - def test__check_r_max(caplog): r_max = 5.0 traj = Trajectory() @@ -82,10 +79,10 @@ 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, @@ -96,7 +93,6 @@ def test__check_r_max(caplog): assert np.isclose(r_max, 5.0) - def test__calculate_r_max(caplog): n_bins = 50 delta_r = 0.1 @@ -113,7 +109,6 @@ def test__calculate_r_max(caplog): assert np.isclose(r_max, 8.0) - def test__setup_bin_middle_points(): n_bins = 5 r_min = 3.0 @@ -130,7 +125,6 @@ def test__setup_bin_middle_points(): assert np.allclose(bin_middle_points, np.array([3.5, 4.5, 5.5, 6.5, 7.5])) - def test__integration(): bins = np.array([1, 2, 3, 4, 5]) len_reference_indices = 3 @@ -142,16 +136,15 @@ 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] ) ) - def test__norm(): n_bins = 5 n_frames = 10 @@ -177,7 +170,6 @@ def test__norm(): ) - def test__add_to_bins(): n_bins = 5 r_min = 3.0 @@ -187,18 +179,17 @@ def test__add_to_bins(): assert np.allclose( RDF._add_to_bins(distances, - r_min, - delta_r, - n_bins), + r_min, + delta_r, + n_bins), np.array([3, - 2, - 1, - 1, - 0]) + 2, + 1, + 1, + 0]) ) - class TestRDF: def test__init__type_checking(self, caplog): @@ -207,9 +198,9 @@ 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 +214,9 @@ 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 +230,9 @@ 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 +246,9 @@ 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 +263,9 @@ 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 +280,9 @@ 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 +297,9 @@ 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 +314,9 @@ 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 +331,9 @@ 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, @@ -377,10 +368,10 @@ def test__init__(self, 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, @@ -415,9 +406,9 @@ def test__init__(self, 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, @@ -443,10 +434,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -460,9 +451,9 @@ 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 +476,9 @@ 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 +493,9 @@ 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, @@ -524,10 +515,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) @@ -542,10 +533,10 @@ def test__init__(self, caplog): assert np.allclose( rdf.bin_middle_points, np.array([0.5, - 1.5, - 2.5, - 3.5, - 4.5]) + 1.5, + 2.5, + 3.5, + 4.5]) ) assert rdf.n_bins == 5 assert np.isclose(rdf.delta_r, 1.0) From 736e5c983d6e744ff8d191ff455e67f8010aba7b Mon Sep 17 00:00:00 2001 From: "Josef M. Gallmetzer" Date: Sun, 15 Dec 2024 15:35:15 +0100 Subject: [PATCH 29/43] update GitHub Actions to use setup-python@v5 --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 776737c4096e7b01faf6c49631a1225715f93e29 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= <110983291+stkroe@users.noreply.github.com> Date: Tue, 7 Jan 2025 09:52:00 +0100 Subject: [PATCH 30/43] Update PQAnalysis/analysis/rdf/rdf.py Co-authored-by: Jakob Gamper <97gamjak@gmail.com> --- PQAnalysis/analysis/rdf/rdf.py | 1 - 1 file changed, 1 deletion(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index ed27f228..764ee639 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -192,7 +192,6 @@ def __init__( ############################################ # Initialize Trajectory iterator/generator # ############################################ - self.cells = traj.cells if isinstance(traj, TrajectoryReader): From 4acdbc86704b589a46ae14b21c60b36746d839ec Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Tue, 7 Jan 2025 13:36:33 +0100 Subject: [PATCH 31/43] Test of pqanalysis_input_file_reader --- .../PQAnalysis_input/input_PQ.in | 4 + .../PQAnalysis_input/input_QMCFC.in | 0 .../PQAnalysis_input/input_unknown_keys.in | 3 + .../test_pqanalyisis_input_file_reader.py | 128 ++++++++++++++++++ 4 files changed, 135 insertions(+) create mode 100644 tests/data/inputFileReader/PQAnalysis_input/input_PQ.in create mode 100644 tests/data/inputFileReader/PQAnalysis_input/input_QMCFC.in create mode 100644 tests/data/inputFileReader/PQAnalysis_input/input_unknown_keys.in create mode 100644 tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py 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/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py b/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py new file mode 100644 index 00000000..f649e4ae --- /dev/null +++ b/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py @@ -0,0 +1,128 @@ +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_unknown_key(self,test_with_data_dir): + # pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_unknown_keys.in") + # pqanalysis_input_file_reader.read() + + # known_keys = ["known_key1", "known_key2"] + # # test warning + # with pytest.warns(InputFileWarning) as record: + # pqanalysis_input_file_reader.check_known_keys(known_keys) + # assert str(record.list[0].message) == "Unknown keys were set in the input file! The known keys are: ['known_key1', 'known_key2']. They will be ignored!" + + @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") + + From d486b1e20e3df049ade77c798e8d256d8af3c3b5 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Tue, 7 Jan 2025 15:14:40 +0100 Subject: [PATCH 32/43] Test of rdf_input_file_reader.py --- .../analysis/rdf/rdf_input_file_reader.py | 22 +++++++++------- tests/analysis/rdf/test_rdfInputFileReader.py | 26 ++++++++++++------- tests/data/rdf/input_moldescriptor_restart.in | 5 ++++ .../rdf/input_no_intra_molecular_restart.in | 7 +++++ tests/data/rdf/required_keys_not_given.in | 8 ------ 5 files changed, 40 insertions(+), 28 deletions(-) create mode 100644 tests/data/rdf/input_moldescriptor_restart.in create mode 100644 tests/data/rdf/input_no_intra_molecular_restart.in delete mode 100644 tests/data/rdf/required_keys_not_given.in diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index 560af2df..d96b011f 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -77,13 +77,15 @@ def read(self): 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, ) @@ -91,8 +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, ) @@ -100,9 +102,9 @@ def read(self): if self.restart_file is None and self.moldescriptor_file is None: self.logger.error( ( - "The restart_file key or the moldescriptor_file key with restart_file key " - "have to be set in order to use the RDF analysis." - "It is needed for the selection of the target and reference residues." + "The restart_file key or the moldescriptor_file key with restart_file key " + "have to be set in order to use the RDF analysis." + "It is needed for the selection of the target and reference residues." ), exception=InputFileError, ) 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/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/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 - From 78aa426cb31b722596ee2e0cfca35601552a5ddb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Tue, 7 Jan 2025 16:26:34 +0100 Subject: [PATCH 33/43] Testing warnings needs assert_logging() --- .../test_pqanalyisis_input_file_reader.py | 88 ++++++++----------- 1 file changed, 37 insertions(+), 51 deletions(-) diff --git a/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py b/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py index f649e4ae..3dfa601f 100644 --- a/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py +++ b/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py @@ -15,10 +15,9 @@ class TestPQAnalysisInputFileReader: + @pytest.mark.parametrize( - "example_dir", - ["inputFileReader/PQAnalysis_input/"], - indirect=False + "example_dir", ["inputFileReader/PQAnalysis_input/"], indirect=False ) def test__init__(self, test_with_data_dir): pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_PQ.in") @@ -28,42 +27,42 @@ def test__init__(self, test_with_data_dir): 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): + def test__init__no_input_file(self): with pytest.raises(PQFileNotFoundError) as exception: - pqanalysis_input_file_reader = PQAnalysisInputFileReader("no_input_file.in") + 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 + "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() + 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 + "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 - + + 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: @@ -73,56 +72,43 @@ def test_check_required_keys(self, test_with_data_dir): ) @pytest.mark.parametrize( - "example_dir", - ["inputFileReader/PQAnalysis_input/"], - indirect=False + "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_unknown_key(self,test_with_data_dir): - # pqanalysis_input_file_reader = PQAnalysisInputFileReader("input_unknown_keys.in") - # pqanalysis_input_file_reader.read() - - # known_keys = ["known_key1", "known_key2"] - # # test warning - # with pytest.warns(InputFileWarning) as record: - # pqanalysis_input_file_reader.check_known_keys(known_keys) - # assert str(record.list[0].message) == "Unknown keys were set in the input file! The known keys are: ['known_key1', 'known_key2']. They will be ignored!" + 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 + "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 - + assert pqanalysis_input_file_reader.check_known_keys( + known_keys + ) == None + @pytest.mark.parametrize( - "example_dir", - ["inputFileReader/PQAnalysis_input/"], - indirect=False + "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") - + assert pqanalysis_input_file_reader.not_defined_optional_keys( + optional_keys + ) == None + assert pqanalysis_input_file_reader.dictionary["optional_key3"] == ( + None, "None", "None" + ) From 0eeebd018c87f4dba6ac91a2ecf97138e89e5920 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= <110983291+stkroe@users.noreply.github.com> Date: Tue, 7 Jan 2025 21:12:56 +0100 Subject: [PATCH 34/43] Tests for rdfOutputFileReader: Tests for TestRDFDataWriter and TestRDFLogWriter. Error in test_write_before_run: "Reference selection: {rdf.reference_selection}" has in the output additional curly brackets: "Reference selection: {{rdf.reference_selection}}" Suggestion to remove the additional brackets in rdfOutputFileReader if these brackets are not indendet. Further change: additional adding to .gitignore for the .coverage.* on Mac --- .gitignore | 1 + .../analysis/rdf/test_rdfOutputFileReader.py | 207 ++++++++++++++++++ tests/data/rdf/traj.xyz | 12 + 3 files changed, 220 insertions(+) create mode 100644 tests/data/rdf/traj.xyz 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/tests/analysis/rdf/test_rdfOutputFileReader.py b/tests/analysis/rdf/test_rdfOutputFileReader.py index e80800c9..ac3d1b2f 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 +212,48 @@ 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", + ] + + 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 From 6be65346a3687c37bf76e47dabd515cbc350e04f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= <110983291+stkroe@users.noreply.github.com> Date: Tue, 7 Jan 2025 21:20:17 +0100 Subject: [PATCH 35/43] Implementation before mentioned suggestion to remove the brackets --- PQAnalysis/analysis/rdf/rdf_output_file_writer.py | 2 +- tests/analysis/rdf/test_rdfOutputFileReader.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) 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/tests/analysis/rdf/test_rdfOutputFileReader.py b/tests/analysis/rdf/test_rdfOutputFileReader.py index ac3d1b2f..c166eda8 100644 --- a/tests/analysis/rdf/test_rdfOutputFileReader.py +++ b/tests/analysis/rdf/test_rdfOutputFileReader.py @@ -246,7 +246,7 @@ def test_write_before_run(self, test_with_data_dir): "\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" 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", From 03fd8cea095e9e0f6704d23a2df189569b958513 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= <110983291+stkroe@users.noreply.github.com> Date: Tue, 7 Jan 2025 21:22:36 +0100 Subject: [PATCH 36/43] Added one line which was missing \n. --- tests/analysis/rdf/test_rdfOutputFileReader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/analysis/rdf/test_rdfOutputFileReader.py b/tests/analysis/rdf/test_rdfOutputFileReader.py index c166eda8..94c302cf 100644 --- a/tests/analysis/rdf/test_rdfOutputFileReader.py +++ b/tests/analysis/rdf/test_rdfOutputFileReader.py @@ -254,6 +254,7 @@ def test_write_before_run(self, test_with_data_dir): "\n", "\n", "\n", + "\n", ] From 92f780c0d2021b5f397e6197f435fe0b173e4a5d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Wed, 8 Jan 2025 15:14:45 +0100 Subject: [PATCH 37/43] Tests for rdf.py - Initialization is checked by coveraging also the if conditions - average_volume() function is checked --- tests/analysis/rdf/test_rdf.py | 206 ++++++++++++++++++++++----------- 1 file changed, 136 insertions(+), 70 deletions(-) diff --git a/tests/analysis/rdf/test_rdf.py b/tests/analysis/rdf/test_rdf.py index 38d46f10..e1d3f234 100644 --- a/tests/analysis/rdf/test_rdf.py +++ b/tests/analysis/rdf/test_rdf.py @@ -18,6 +18,7 @@ # pylint: disable=protected-access + def test__calculate_n_bins(): r_min = 1.0 r_max = 101.5 @@ -29,6 +30,7 @@ def test__calculate_n_bins(): assert np.isclose(r_max, 101.0) + def test__infer_r_max(caplog): system1 = AtomicSystem(cell=Cell(10, 10, 10, 90, 90, 90)) @@ -59,6 +61,7 @@ def test__infer_r_max(caplog): ) + def test__check_r_max(caplog): r_max = 5.0 traj = Trajectory() @@ -93,6 +96,7 @@ def test__check_r_max(caplog): assert np.isclose(r_max, 5.0) + def test__calculate_r_max(caplog): n_bins = 50 delta_r = 0.1 @@ -109,6 +113,7 @@ def test__calculate_r_max(caplog): assert np.isclose(r_max, 8.0) + def test__setup_bin_middle_points(): n_bins = 5 r_min = 3.0 @@ -116,15 +121,13 @@ 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])) + def test__integration(): bins = np.array([1, 2, 3, 4, 5]) len_reference_indices = 3 @@ -136,15 +139,18 @@ 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 + ] ) ) + def test__norm(): n_bins = 5 n_frames = 10 @@ -153,11 +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) @@ -165,11 +167,11 @@ 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 ) + def test__add_to_bins(): n_bins = 5 r_min = 3.0 @@ -178,18 +180,12 @@ 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]) ) + class TestRDF: def test__init__type_checking(self, caplog): @@ -198,9 +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, @@ -214,9 +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, @@ -230,9 +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, @@ -246,9 +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 | None + "use_full_atom_info", 1, bool | None ), exception=PQTypeError, function=RDF, @@ -263,9 +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 | None + "no_intra_molecular", 1, bool | None ), exception=PQTypeError, function=RDF, @@ -280,9 +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, @@ -297,9 +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, @@ -314,9 +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, @@ -331,9 +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, @@ -345,6 +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__, @@ -363,6 +410,8 @@ 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__, @@ -387,6 +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__, @@ -401,6 +452,8 @@ 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__, @@ -432,12 +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) @@ -513,12 +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) @@ -531,12 +574,35 @@ 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) From ce61178198fcd7cdd7e0950b3d593c9835e3a491 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Wed, 8 Jan 2025 16:06:43 +0100 Subject: [PATCH 38/43] More t#est for rdf.py. --- tests/analysis/rdf/test_rdf.py | 82 +++++++++++++++++++++++++++++++++- 1 file changed, 81 insertions(+), 1 deletion(-) diff --git a/tests/analysis/rdf/test_rdf.py b/tests/analysis/rdf/test_rdf.py index e1d3f234..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 @@ -606,3 +606,83 @@ def test_average_volume(self, caplog): ] ) 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() From 91fac6a9185791b89019826042f4bf7ff7d0e0e0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Wed, 8 Jan 2025 16:38:08 +0100 Subject: [PATCH 39/43] Correct typo in filename --- ..._input_file_reader.py => test_pqanalysis_input_file_reader.py} | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename tests/io/inputFileReader/PQAnalysis/{test_pqanalyisis_input_file_reader.py => test_pqanalysis_input_file_reader.py} (100%) diff --git a/tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py b/tests/io/inputFileReader/PQAnalysis/test_pqanalysis_input_file_reader.py similarity index 100% rename from tests/io/inputFileReader/PQAnalysis/test_pqanalyisis_input_file_reader.py rename to tests/io/inputFileReader/PQAnalysis/test_pqanalysis_input_file_reader.py From 41b626ddda9f5c6ca1d35bb5c4de29a66977f023 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Wed, 8 Jan 2025 16:48:46 +0100 Subject: [PATCH 40/43] Test in _parse.py and delete in rdf.py a space --- PQAnalysis/analysis/rdf/rdf.py | 115 +++++++----------- .../input_file_reader/pq_analysis/_parse.py | 24 ++-- .../inputFileReader/PQAnalysis/test_parse.py | 10 +- 3 files changed, 64 insertions(+), 85 deletions(-) diff --git a/PQAnalysis/analysis/rdf/rdf.py b/PQAnalysis/analysis/rdf/rdf.py index 764ee639..f53cb881 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -31,6 +31,7 @@ from .exceptions import RDFError + class RDF: """ @@ -74,7 +75,7 @@ def __init__( traj: Trajectory | TrajectoryReader, reference_species: SelectionCompatible, target_species: SelectionCompatible, - use_full_atom_info: bool | None = False , + use_full_atom_info: bool | None = False, no_intra_molecular: bool | None = False, n_bins: PositiveInt | None = None, delta_r: PositiveReal | None = None, @@ -202,8 +203,7 @@ 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) @@ -211,20 +211,15 @@ def __init__( self.topology = traj.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( @@ -285,9 +280,9 @@ 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 ) @@ -300,10 +295,7 @@ 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( @@ -335,10 +327,7 @@ 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) @@ -355,13 +344,14 @@ 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 ) @@ -375,10 +365,10 @@ def average_volume(self) -> PositiveReal: def run( self ) -> Tuple[Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray, - Np1DNumberArray]: + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray, + Np1DNumberArray]: """ Runs the RDF analysis. @@ -452,8 +442,7 @@ 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): @@ -468,9 +457,11 @@ 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: @@ -482,25 +473,20 @@ 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. @@ -529,7 +515,7 @@ def _finalize_run( target_density = len(self.target_index_combinations[0]) else: target_density = len(self.target_indices) - + target_density /= self._average_volume norm = self._norm( @@ -543,9 +529,7 @@ 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 @@ -706,11 +690,11 @@ 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." ), ) @@ -720,12 +704,8 @@ 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. @@ -785,10 +765,10 @@ 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 ) @@ -840,10 +820,7 @@ 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/io/input_file_reader/pq_analysis/_parse.py b/PQAnalysis/io/input_file_reader/pq_analysis/_parse.py index f311fde3..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. @@ -132,15 +131,15 @@ 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 ) @@ -184,8 +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. @@ -251,8 +249,8 @@ def _parse_string(input_dict: InputDictionary, key: str) -> str | None: 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 ) @@ -286,8 +284,8 @@ def _parse_bool(input_dict: InputDictionary, key: str) -> bool | None: data = input_dict[key] except PQKeyError: return None - - if data[1] not in["bool", "None"]: + + 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/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" From 3050345a37f07d4854acd98a552e69540e4b33e7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Mon, 13 Jan 2025 09:16:34 +0100 Subject: [PATCH 41/43] Create a example rdf --- examples/rdf/md.xyz | 4200 ++++++++++++++++++++++++++++ examples/rdf/rdf.in | 6 + tests/data/rdf/input_no_restart.in | 5 + 3 files changed, 4211 insertions(+) create mode 100644 examples/rdf/md.xyz create mode 100644 examples/rdf/rdf.in create mode 100644 tests/data/rdf/input_no_restart.in diff --git a/examples/rdf/md.xyz b/examples/rdf/md.xyz new file mode 100644 index 00000000..87d3dd8e --- /dev/null +++ b/examples/rdf/md.xyz 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a/examples/rdf/rdf.in b/examples/rdf/rdf.in new file mode 100644 index 00000000..a56fe649 --- /dev/null +++ b/examples/rdf/rdf.in @@ -0,0 +1,6 @@ + +reference_selection = H +target_selection = Q +delta_r = 0.05 +out_file = rdf.out +traj_files = md.xyz 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 From 8e454f17df2a5c1433b04de8a73cbae68e4158c3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Mon, 13 Jan 2025 09:29:14 +0100 Subject: [PATCH 42/43] Topology bug solved if no moldescriptor or restart file was given --- PQAnalysis/analysis/rdf/api.py | 4 +--- PQAnalysis/analysis/rdf/rdf.py | 5 ++++- PQAnalysis/analysis/rdf/rdf_input_file_reader.py | 10 ---------- 3 files changed, 5 insertions(+), 14 deletions(-) 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 f53cb881..125207ff 100644 --- a/PQAnalysis/analysis/rdf/rdf.py +++ b/PQAnalysis/analysis/rdf/rdf.py @@ -208,7 +208,10 @@ def __init__( 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 diff --git a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py index d96b011f..b19d342a 100644 --- a/PQAnalysis/analysis/rdf/rdf_input_file_reader.py +++ b/PQAnalysis/analysis/rdf/rdf_input_file_reader.py @@ -99,16 +99,6 @@ def read(self): exception=InputFileError, ) - if self.restart_file is None and self.moldescriptor_file is None: - self.logger.error( - ( - "The restart_file key or the moldescriptor_file key with restart_file key " - "have to be set in order to use the RDF analysis." - "It is needed for the selection of the target and reference residues." - ), - exception=InputFileError, - ) - input_keys_documentation = f""" From 0b1efc5698ea717957f0410a3d06d57bdabc21c1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Stefanie=20Kr=C3=B6ll?= Date: Mon, 13 Jan 2025 10:29:41 +0100 Subject: [PATCH 43/43] example for rdf with and without restart file --- examples/rdf/md.xyz | 11625 +++++++++++++++++++---------- examples/rdf/rdf.out | 208 + 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