From 649499e831f5c9f76a9ded0e3596677bef3e2176 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Mon, 28 Oct 2024 14:35:49 -0700 Subject: [PATCH 1/8] Revert to earlier roadrunner, which in context is faster. --- biosimulators_masspy/_version.py | 2 +- pyproject.toml | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/biosimulators_masspy/_version.py b/biosimulators_masspy/_version.py index b794fd4..df9144c 100644 --- a/biosimulators_masspy/_version.py +++ b/biosimulators_masspy/_version.py @@ -1 +1 @@ -__version__ = '0.1.0' +__version__ = '0.1.1' diff --git a/pyproject.toml b/pyproject.toml index 3cad02f..ea2bd4a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,10 +21,10 @@ python = "^3.9" biosimulators_utils = {version = "^0.1.151", extras = ["logging", "sbml"]} cobra = "<= 0.23.0" kisao = "^2.34" -libroadrunner = "<= 2.2.0" +libroadrunner = "< 2.2.0" lxml = "^4.5" masspy = "^0.1.5" -numpy = "<= 1.22.0" +numpy = "< 1.22.0" docker = "^7.1.0" [tool.poetry.group.dev.dependencies] From ce5045fd8e3bc77929be40927cf0b13f2bbe34c4 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Mon, 28 Oct 2024 14:50:54 -0700 Subject: [PATCH 2/8] Try MassPy 0.1.7 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ea2bd4a..c3a1555 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,7 +23,7 @@ cobra = "<= 0.23.0" kisao = "^2.34" libroadrunner = "< 2.2.0" lxml = "^4.5" -masspy = "^0.1.5" +masspy = "^0.1.7" numpy = "< 1.22.0" docker = "^7.1.0" From bdc4aba54d608864e6551dbe9b1a7942fc3d8b79 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Mon, 28 Oct 2024 14:52:44 -0700 Subject: [PATCH 3/8] Try more recent rr/numpy with latest masspy. --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index c3a1555..5c225ac 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,10 +21,10 @@ python = "^3.9" biosimulators_utils = {version = "^0.1.151", extras = ["logging", "sbml"]} cobra = "<= 0.23.0" kisao = "^2.34" -libroadrunner = "< 2.2.0" +libroadrunner = "> 2.2.0" lxml = "^4.5" masspy = "^0.1.7" -numpy = "< 1.22.0" +numpy = "> 1.22.0" docker = "^7.1.0" [tool.poetry.group.dev.dependencies] From f87287dd14484576d5d66f6af705dbb0e2656e27 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Mon, 28 Oct 2024 15:12:39 -0700 Subject: [PATCH 4/8] Need earlier numpy (one that still has 'object'). --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 5c225ac..1647729 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ kisao = "^2.34" libroadrunner = "> 2.2.0" lxml = "^4.5" masspy = "^0.1.7" -numpy = "> 1.22.0" +numpy = "< 1.24.0" docker = "^7.1.0" [tool.poetry.group.dev.dependencies] From d83be2276ec2c03379bca6b1df85cf0b842358ca Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Tue, 29 Oct 2024 14:43:45 -0700 Subject: [PATCH 5/8] Fix issue with mangled IDs. MassPy seems to assume that metabolite IDs start with "M_" and that reaction IDs start with "R_"... but doesn't *require* them to. But it'll strip those parts of the IDs if left unprompted. But the wrapper was assuming that every ID originally had those characters, and was stripping them back off afterwards. This change lets both be true. (And adds a new omex test that doesn't have those characters in the IDs.) --- biosimulators_masspy/core.py | 35 +++++++++++------- ...003-morphogenesis-checkpoint-Fehlberg.omex | Bin 0 -> 153315 bytes tests/test_core_main.py | 12 ++++++ 3 files changed, 33 insertions(+), 14 deletions(-) create mode 100644 tests/fixtures/Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.omex diff --git a/biosimulators_masspy/core.py b/biosimulators_masspy/core.py index fe1af79..8b972a0 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -198,14 +198,21 @@ def exec_sed_task(task, variables, preprocessed_task=None, log=None, config=None else: sbml_id = variable_target_sbml_id_map[variable.target] - if sbml_id.startswith('M_'): - if sbml_id[2:] in met_concs: - variable_results[variable.id] = met_concs[sbml_id[2:]][-(sim.number_of_points + 1):] - else: - variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), met_ics[sbml_id[2:]]) - - else: + if sbml_id in met_concs: + variable_results[variable.id] = met_concs[sbml_id][-(sim.number_of_points + 1):] + elif sbml_id[2:] in met_concs: + variable_results[variable.id] = met_concs[sbml_id[2:]][-(sim.number_of_points + 1):] + elif sbml_id in met_ics: + variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), met_ics[sbml_id]) + elif sbml_id[2:] in met_ics: + variable_results[variable.id] = numpy.full((sim.number_of_points + 1,), met_ics[sbml_id[2:]]) + elif sbml_id in rxn_fluxes: + 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):] + else: + raise_errors_warnings(validation.validate_task(task), + error_summary='Unable to find variable `{}` in output.'.format(sbml_id)) # log action if config.LOG: @@ -272,8 +279,10 @@ def preprocess_sed_task(task, variables, config=None): doc.setLevelAndVersion(3, 1) sbml = libsbml.writeSBMLToString(doc) mass_model = mass.io.sbml.read_sbml_model(sbml) - met_ids = ['M_' + mass_met.id for mass_met in mass_model.metabolites] - rxn_ids = ['R_' + mass_rxn.id for mass_rxn in mass_model.reactions] + met_ids = [mass_met.id for mass_met in mass_model.metabolites] + met_ids = met_ids + ['M_' + mass_met.id for mass_met in mass_model.metabolites] + rxn_ids = [mass_rxn.id for mass_rxn in mass_model.reactions] + rxn_ids = rxn_ids + ['R_' + mass_rxn.id for mass_rxn in mass_model.reactions] # validate model changes model_change_target_mass_map = {} @@ -352,11 +361,9 @@ def preprocess_sed_task(task, variables, config=None): raise NotImplementedError(msg) if invalid_targets: - valid_targets = [] - for mass_met in mass_model.metabolites: - valid_targets.append("/sbml:sbml/sbml:model/sbml:listOfSpecies/sbml:species[@id='M_{}']".format(mass_met.id)) - for mass_rxn in mass_model.reactions: - valid_targets.append("/sbml:sbml/sbml:model/sbml:listOfReactions/sbml:reaction[@id='R_{}']".format(mass_rxn.id)) + valid_targets = met_ids + valid_targets += rxn_ids + valid_targets += list(custom_parameters.keys()) msg = ( 'The following targets are not supported:\n - {}' diff --git a/tests/fixtures/Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.omex b/tests/fixtures/Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.omex new file mode 100644 index 0000000000000000000000000000000000000000..365e83b2539897347a2260217add1090c822db71 GIT binary patch literal 153315 zcmag_W3Vth69ouf+qP}vxwdWFwr$(CZQHhO+nV>=o!yxqQ#GARQk7JGbgE8HI(;H9 z1q^}$0P$Z*@+wsa_&=?O6#xJUfB?YB!p6ngz}dpiR*#X+$;8;kT16Qa06bNL)0Ccq z(CmM`i#s#`AjtpL{ePMjEiJn(HWXj_`9FelgB^d;$Q(l{CN3Kr@}LGNMAJHYA%l4& zBg6$*Bop?pmm`t4EY`E;%TI*(v12#5J|}TJ#p~l8^fiT7j_B|^nU#f)kV^fzXWGM? z(o4OouO{l3otrDQBnYifu@KhR!U{_ztZj3wq@0e~4*c81!qa^oS5eJCw+bq{(r|Sp z7bn8M7-f-WgUV&?o08AZ6rusU!kQ~%EV!^CPIPhHE#)DOm3!5m6CQH7i1VSMTdnno 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zCrbzbP%QwU_`~BWFwQ?c78mlg`>(=LjGur}!U2Hrt3fCG1Fmj|13)ZY9Bgge-2ZPZ z|DOr-JJ9)4Dxw)zZZF^bck*}pE3%EdrM0EIr4Y>8_U}geUvC4FKYX5m;s7uks4MI$ bIqW6>GZ+6Vbpe3*s@}iKx)^=jtF!+BsUA!B literal 0 HcmV?d00001 diff --git a/tests/test_core_main.py b/tests/test_core_main.py index 9d3d42d..2e70195 100644 --- a/tests/test_core_main.py +++ b/tests/test_core_main.py @@ -645,3 +645,15 @@ def test_exec_sedml_docs_in_combine_archive_with_docker_image(self): archive_filename, out_dir, docker_image, environment=env, pull_docker_image=False) self._assert_combine_archive_outputs(doc, out_dir) + + def test_exec_sedml_docs_in_combine_archive(self): + # with reports + archive_filename = 'fixtures/Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.omex' + + dirname = os.path.join(self.dirname, 'reports') + _, log = core.exec_sedml_docs_in_combine_archive(archive_filename, dirname) + if log.exception: + raise log.exception + +if __name__ == "__main__": + unittest.main() From bc06b54efcb954942a631196fe5929b7aa87ab12 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Tue, 29 Oct 2024 14:53:42 -0700 Subject: [PATCH 6/8] Fix typo. --- 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 8b972a0..471344a 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -363,7 +363,7 @@ def preprocess_sed_task(task, variables, config=None): if invalid_targets: valid_targets = met_ids valid_targets += rxn_ids - valid_targets += list(custom_parameters.keys()) + valid_targets += list(mass_model.custom_parameters.keys()) msg = ( 'The following targets are not supported:\n - {}' From dda35bb2762ea3b14ffbcf6573d6ad86cca96008 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Tue, 29 Oct 2024 15:44:55 -0700 Subject: [PATCH 7/8] Fix tests, naming scheme. Since the sbml ids can have two forms, the index might be off. Also, fix the name of the test file. --- biosimulators_masspy/core.py | 6 +++++- tests/test_core_main.py | 5 +++-- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/biosimulators_masspy/core.py b/biosimulators_masspy/core.py index 471344a..98f986c 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -314,7 +314,11 @@ def preprocess_sed_task(task, variables, config=None): invalid_changes = [] for target, sbml_id in model_change_target_sbml_id_map.items(): if sbml_id in met_ids: - model_change_target_mass_map[target] = (mass_model.metabolites[met_ids.index(sbml_id)], 'ic') + try: + model_change_target_mass_map[target] = (mass_model.metabolites[met_ids.index(sbml_id)], 'ic') + except: + #If the id has a "M_" in front of it: + model_change_target_mass_map[target] = (mass_model.metabolites[met_ids.index(sbml_id) - len(mass_model.metabolites)], 'ic') elif sbml_id in sbml_id_mass_parameter_map: model_change_target_mass_map[target] = sbml_id_mass_parameter_map[sbml_id] diff --git a/tests/test_core_main.py b/tests/test_core_main.py index 2e70195..2592e0b 100644 --- a/tests/test_core_main.py +++ b/tests/test_core_main.py @@ -648,10 +648,11 @@ def test_exec_sedml_docs_in_combine_archive_with_docker_image(self): def test_exec_sedml_docs_in_combine_archive(self): # with reports - archive_filename = 'fixtures/Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.omex' + archive_filename = 'Ciliberto-J-Cell-Biol-2003-morphogenesis-checkpoint-Fehlberg.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(archive_filename, dirname) + _, log = core.exec_sedml_docs_in_combine_archive(str(archive_filename), dirname) if log.exception: raise log.exception From d5a8f94ecb253955d798a5432d11be869fe83ac2 Mon Sep 17 00:00:00 2001 From: Lucian Smith Date: Tue, 29 Oct 2024 16:08:33 -0700 Subject: [PATCH 8/8] Fix lint. --- biosimulators_masspy/core.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/biosimulators_masspy/core.py b/biosimulators_masspy/core.py index 98f986c..4159dbf 100644 --- a/biosimulators_masspy/core.py +++ b/biosimulators_masspy/core.py @@ -316,8 +316,8 @@ def preprocess_sed_task(task, variables, config=None): if sbml_id in met_ids: try: model_change_target_mass_map[target] = (mass_model.metabolites[met_ids.index(sbml_id)], 'ic') - except: - #If the id has a "M_" in front of it: + except IndexError: + # If the id has a "M_" in front of it: model_change_target_mass_map[target] = (mass_model.metabolites[met_ids.index(sbml_id) - len(mass_model.metabolites)], 'ic') elif sbml_id in sbml_id_mass_parameter_map: