From e31ebef8b3ab960053d7095254c646825be59568 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Wed, 30 Oct 2024 16:01:07 -0700 Subject: [PATCH 1/2] Allow export of parameters. MassPy seems to have a love-hate relationship with compartments, so those can't be exported, but parameters can. No idea what actually triggers an element to be stuck in the 'boundary_conditions' list, since putting in a boundary species just puts it on the normal species concentrations list. But if they put something there at some point, we'll be ready? I guess? At any rate, the new test checks for exporting a parameter and a boundary species. --- biosimulators_masspy/_version.py | 2 +- biosimulators_masspy/core.py | 10 +++++++++- pyproject.toml | 2 +- .../Cilbarto_with_param_and_boundary.omex | Bin 0 -> 153475 bytes tests/test_core_main.py | 10 ++++++++++ 5 files changed, 21 insertions(+), 3 deletions(-) create mode 100644 tests/fixtures/Cilbarto_with_param_and_boundary.omex diff --git a/biosimulators_masspy/_version.py b/biosimulators_masspy/_version.py index df9144c..10939f0 100644 --- a/biosimulators_masspy/_version.py +++ b/biosimulators_masspy/_version.py @@ -1 +1 @@ -__version__ = '0.1.1' +__version__ = '0.1.2' diff --git a/biosimulators_masspy/core.py b/biosimulators_masspy/core.py index 4159dbf..f508c25 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -210,6 +210,11 @@ def exec_sed_task(task, variables, preprocessed_task=None, log=None, config=None variable_results[variable.id] = rxn_fluxes[sbml_id][-(sim.number_of_points + 1):] elif sbml_id[2:] in rxn_fluxes: variable_results[variable.id] = rxn_fluxes[sbml_id[2:]][-(sim.number_of_points + 1):] + elif sbml_id in mass_model.custom_parameters: + variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), mass_model.custom_parameters[sbml_id]) + elif sbml_id in mass_model.boundary_conditions: + variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), mass_model.boundary_conditions[sbml_id]) + else: raise_errors_warnings(validation.validate_task(task), error_summary='Unable to find variable `{}` in output.'.format(sbml_id)) @@ -311,6 +316,9 @@ def preprocess_sed_task(task, variables, config=None): for sbml_id in mass_model.boundary_conditions.keys(): sbml_id_mass_parameter_map[sbml_id] = (mass_model.boundary_conditions, sbml_id) + for sbml_id in mass_model.compartments.keys(): + sbml_id_mass_parameter_map[sbml_id] = (mass_model.compartments, sbml_id) + invalid_changes = [] for target, sbml_id in model_change_target_sbml_id_map.items(): if sbml_id in met_ids: @@ -349,7 +357,7 @@ def preprocess_sed_task(task, variables, config=None): else: sbml_id = variable_target_sbml_id_map.get(variable.target, None) - if not sbml_id or not (sbml_id in met_ids or sbml_id in rxn_ids): + if not sbml_id or not (sbml_id in met_ids or sbml_id in rxn_ids or sbml_id in sbml_id_mass_parameter_map): invalid_targets.append(variable.target) if invalid_symbols: diff --git a/pyproject.toml b/pyproject.toml index 3f0c598..84f5374 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "biosimulators-masspy" -version = "0.1.1" +version = "0.1.2" description = "BioSimulators-compliant command-line interface to the MassPY simulation program ." authors = ["Center for Reproducible Biomedical Modeling "] license = "MIT" diff --git a/tests/fixtures/Cilbarto_with_param_and_boundary.omex b/tests/fixtures/Cilbarto_with_param_and_boundary.omex new file mode 100644 index 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zQ@V{M2-}K~?Av;wm``9J-qAmj{|aT@h!Vlu=nq3hNiWv;rmC4aSR#3Wh&xYl@( z+i4arp2z~BEu&AyBnVqmQRv%p54B1;JTa2dO1Q?Y+8Q(7dEpR;py9!S-N>?mnj{+A z)FjAzMinFwEK-_yi-ch)t7a0B|YB z0<<--u&HpU0D|kP?`LLc2WA{zxd8wPG5|mUumFFT+R)!e?hY=V&XyhyZm#Acg6=lf zF3x&SNdf#X6>N6US~k0PS!{NmKEwbP?(d8LGXKmE4>U8J;6gi+g8%^j3Jak9gRhJa z07~jwU}fR|Euu0~=AKYzL7#t!G+qn*-nPpBtq9D&$RG)Bze0%v0ON!JK>deE0|x-u z_&{u|JZ!85pf>KF&K~Z9j_z)*f5nk%C}aCOj^F!#6UT1}KBui1fnoq)Yy<$}KO}^B z06@jT&J$`QBIpRQ`%l5MyQM_RuK_?T=U>4!!+(QC{~K_%?I?}Rb&erm03iFrV;u{u ze|Rh==w3MQ|1{J8JPnBc@Y(AH767$@xIwQ6hrPuA&&9i*FaSV!T_0SJ LI^L()*Ju9&4gkQm literal 0 HcmV?d00001 diff --git a/tests/test_core_main.py b/tests/test_core_main.py index 2592e0b..a2eac6e 100644 --- a/tests/test_core_main.py +++ b/tests/test_core_main.py @@ -656,5 +656,15 @@ def test_exec_sedml_docs_in_combine_archive(self): if log.exception: raise log.exception + def test_exec_sedml_docs_in_combine_archive_b(self): + # with reports + archive_filename = 'Cilbarto_with_param_and_boundary.omex' + archive_filename = os.path.join(os.path.dirname(__file__), 'fixtures', archive_filename) + + dirname = os.path.join(self.dirname, 'reports') + _, log = core.exec_sedml_docs_in_combine_archive(str(archive_filename), dirname) + if log.exception: + raise log.exception + if __name__ == "__main__": unittest.main() From 5b8ff2d8b48d806be145cb5ed84dd70ca9d1870b Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Wed, 30 Oct 2024 16:18:15 -0700 Subject: [PATCH 2/2] Fix lint. --- biosimulators_masspy/core.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/biosimulators_masspy/core.py b/biosimulators_masspy/core.py index f508c25..a58ab5e 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -214,7 +214,7 @@ def exec_sed_task(task, variables, preprocessed_task=None, log=None, config=None variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), mass_model.custom_parameters[sbml_id]) elif sbml_id in mass_model.boundary_conditions: variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), mass_model.boundary_conditions[sbml_id]) - + else: raise_errors_warnings(validation.validate_task(task), error_summary='Unable to find variable `{}` in output.'.format(sbml_id))