diff --git a/src/analytical_test.py b/src/analytical_test.py index 246ee90c..6c77634c 100644 --- a/src/analytical_test.py +++ b/src/analytical_test.py @@ -1,11 +1,11 @@ -from box_model import BoxModel +from music_box import MusicBox import math def __main__(): - box_model = BoxModel() + box_model = MusicBox() #configures box model conditions_path = "configs/analytical_config/my_config.json" diff --git a/src/chapman_test.py b/src/chapman_test.py index d4ae692c..fc3ea480 100644 --- a/src/chapman_test.py +++ b/src/chapman_test.py @@ -1,9 +1,9 @@ -from box_model import BoxModel +from music_box import MusicBox import csv import math def __main__(): - box_model = BoxModel() + box_model = MusicBox() #configures box model conditions_path = "configs/chapman_config/my_config.json" diff --git a/src/dist/music_box-0.1-py3-none-any.whl b/src/dist/music_box-0.1-py3-none-any.whl new file mode 100644 index 00000000..b53680b2 Binary files /dev/null and b/src/dist/music_box-0.1-py3-none-any.whl differ diff --git a/src/dist/music_box-0.1.tar.gz b/src/dist/music_box-0.1.tar.gz new file mode 100644 index 00000000..7c381c7f Binary files /dev/null and b/src/dist/music_box-0.1.tar.gz differ diff --git a/src/music_box.egg-info/PKG-INFO b/src/music_box.egg-info/PKG-INFO new file mode 100644 index 00000000..aadc08d4 --- /dev/null +++ b/src/music_box.egg-info/PKG-INFO @@ -0,0 +1,7 @@ +Metadata-Version: 2.1 +Name: music-box +Version: 0.1 +Summary: MICM based box model +Home-page: https://github.com/NCAR/music-box +Author: NCAR +Author-email: your.email@example.com diff --git a/src/music_box.egg-info/SOURCES.txt b/src/music_box.egg-info/SOURCES.txt new file mode 100644 index 00000000..ae213264 --- /dev/null +++ b/src/music_box.egg-info/SOURCES.txt @@ -0,0 +1,19 @@ +setup.py +music_box/__init__.py +music_box/music_box.py +music_box/music_box_conditions.py +music_box/music_box_evolving_conditions.py +music_box/music_box_model_options.py +music_box/music_box_product.py +music_box/music_box_reactant.py +music_box/music_box_reaction.py +music_box/music_box_reaction_list.py +music_box/music_box_reaction_rate.py +music_box/music_box_species.py +music_box/music_box_species_concentration.py +music_box/music_box_species_list.py +music_box/utils.py +music_box.egg-info/PKG-INFO +music_box.egg-info/SOURCES.txt +music_box.egg-info/dependency_links.txt +music_box.egg-info/top_level.txt \ No newline at end of file diff --git a/src/music_box.egg-info/dependency_links.txt b/src/music_box.egg-info/dependency_links.txt new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/src/music_box.egg-info/dependency_links.txt @@ -0,0 +1 @@ + diff --git a/src/music_box.egg-info/top_level.txt b/src/music_box.egg-info/top_level.txt new file mode 100644 index 00000000..75f70e1e --- /dev/null +++ b/src/music_box.egg-info/top_level.txt @@ -0,0 +1 @@ +music_box diff --git a/src/CMakeLists.txt b/src/music_box/CMakeLists.txt similarity index 100% rename from src/CMakeLists.txt rename to src/music_box/CMakeLists.txt diff --git a/src/music_box/__init__.py b/src/music_box/__init__.py new file mode 100644 index 00000000..7e0dfb09 --- /dev/null +++ b/src/music_box/__init__.py @@ -0,0 +1,14 @@ +from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration +from .music_box_species import Species +from .music_box_product import Product +from .music_box_reactant import Reactant +from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary +from .music_box_species_list import SpeciesList +from .music_box_model_options import BoxModelOptions +from .music_box_species_concentration import SpeciesConcentration +from .music_box_reaction_rate import ReactionRate +from .music_box_conditions import Conditions + +from .music_box_evolving_conditions import EvolvingConditions +from .music_box import MusicBox + diff --git a/src/box_model.py b/src/music_box/music_box.py similarity index 95% rename from src/box_model.py rename to src/music_box/music_box.py index 740c22d9..7197998a 100644 --- a/src/box_model.py +++ b/src/music_box/music_box.py @@ -1,21 +1,16 @@ import json import os -from music_box_evolving_conditions import EvolvingConditions -from music_box_reaction_list import ReactionList -from music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary -from music_box_reactant import Reactant -from music_box_product import Product -from music_box_species_list import SpeciesList -from music_box_species import Species -from music_box_model_options import BoxModelOptions -from music_box_conditions import Conditions -from music_box_species_concentration import SpeciesConcentration -from music_box_reaction_rate import ReactionRate +from .music_box_evolving_conditions import EvolvingConditions +from .music_box_reaction_list import ReactionList +from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary +from .music_box_species_list import SpeciesList +from .music_box_model_options import BoxModelOptions +from .music_box_conditions import Conditions import csv import musica -class BoxModel: +class MusicBox: """ Represents a box model with attributes such as box model options, species list, reaction list, initial conditions, and evolving conditions. @@ -571,20 +566,3 @@ def order_species_concentrations(self, curr_conditions, species_constant_orderin return ordered_concentrations - -# for testing purposes -def __main__(): - # Create a new instance of the BoxModel class. - box_model = BoxModel() - - # Read the box model configuration from a json file. - box_model.readFromUIJson("../chapman.json") - - # Generate configuration JSON for the box model simulation. - box_model.generateConfig("UI_test") - - - - -if __name__ == "__main__": - __main__() \ No newline at end of file diff --git a/src/music_box_conditions.py b/src/music_box/music_box_conditions.py similarity index 88% rename from src/music_box_conditions.py rename to src/music_box/music_box_conditions.py index 2ce3735d..89b943bc 100644 --- a/src/music_box_conditions.py +++ b/src/music_box/music_box_conditions.py @@ -1,8 +1,9 @@ from typing import List -from music_box_reaction_rate import ReactionRate -from music_box_species import Species -from music_box_species_concentration import SpeciesConcentration -import utils +from .music_box_reaction_rate import ReactionRate +from .music_box_species import Species +from .music_box_species_concentration import SpeciesConcentration +from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration + class Conditions: """ @@ -42,9 +43,9 @@ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list): Returns: Conditions: A new instance of the Conditions class. """ - pressure = utils.convert_pressure(UI_JSON['conditions']['environmental conditions']['pressure'], 'initial value') + pressure = convert_pressure(UI_JSON['conditions']['environmental conditions']['pressure'], 'initial value') - temperature = utils.convert_temperature(UI_JSON['conditions']['environmental conditions']['temperature'], 'initial value') + temperature = convert_temperature(UI_JSON['conditions']['environmental conditions']['temperature'], 'initial value') # Set initial species concentrations species_concentrations = [] @@ -52,7 +53,7 @@ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list): match = filter(lambda x: x.name == chem_spec, species_list.species) species = next(match, None) - concentration = utils.convert_concentration(UI_JSON['conditions']['chemical species'][chem_spec], 'initial value') + concentration = convert_concentration(UI_JSON['conditions']['chemical species'][chem_spec], 'initial value') species_concentrations.append(SpeciesConcentration(species, concentration)) @@ -76,9 +77,9 @@ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list): @classmethod def from_config_JSON(cls, config_JSON, species_list, reaction_list): - pressure = utils.convert_pressure(config_JSON['environmental conditions']['pressure'], 'initial value') + pressure = convert_pressure(config_JSON['environmental conditions']['pressure'], 'initial value') - temperature = utils.convert_temperature(config_JSON['environmental conditions']['temperature'], 'initial value') + temperature = convert_temperature(config_JSON['environmental conditions']['temperature'], 'initial value') # Set initial species concentrations @@ -93,7 +94,7 @@ def from_config_JSON(cls, config_JSON, species_list, reaction_list): if 'chemical species' in config_JSON: for chem_spec in config_JSON['chemical species']: species = Species(name = chem_spec) - concentration = utils.convert_concentration(config_JSON['chemical species'][chem_spec], 'initial value') + concentration = convert_concentration(config_JSON['chemical species'][chem_spec], 'initial value') species_concentrations.append(SpeciesConcentration(species, concentration)) diff --git a/src/music_box_evolving_conditions.py b/src/music_box/music_box_evolving_conditions.py similarity index 98% rename from src/music_box_evolving_conditions.py rename to src/music_box/music_box_evolving_conditions.py index 8fef906c..5b0bf843 100644 --- a/src/music_box_evolving_conditions.py +++ b/src/music_box/music_box_evolving_conditions.py @@ -1,9 +1,10 @@ import csv import os from typing import List -from music_box_conditions import Conditions -from music_box_species_concentration import SpeciesConcentration -from music_box_reaction_rate import ReactionRate +from .music_box_conditions import Conditions +from .music_box_species_concentration import SpeciesConcentration +from .music_box_reaction_rate import ReactionRate + class EvolvingConditions: """ diff --git a/src/music_box_model_options.py b/src/music_box/music_box_model_options.py similarity index 72% rename from src/music_box_model_options.py rename to src/music_box/music_box_model_options.py index d968d68c..2b28b7f1 100644 --- a/src/music_box_model_options.py +++ b/src/music_box/music_box_model_options.py @@ -1,4 +1,5 @@ -import utils +from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration + class BoxModelOptions: """ @@ -37,9 +38,9 @@ def from_UI_JSON(cls, UI_JSON): Returns: BoxModelOptions: A new instance of the BoxModelOptions class. """ - chem_step_time = utils.convert_time(UI_JSON['conditions']['box model options'], 'chemistry time step') - output_step_time = utils.convert_time(UI_JSON['conditions']['box model options'], 'output time step') - simulation_length = utils.convert_time(UI_JSON['conditions']['box model options'], 'simulation length') + chem_step_time = convert_time(UI_JSON['conditions']['box model options'], 'chemistry time step') + output_step_time = convert_time(UI_JSON['conditions']['box model options'], 'output time step') + simulation_length = convert_time(UI_JSON['conditions']['box model options'], 'simulation length') grid = UI_JSON['conditions']['box model options']['grid'] @@ -49,9 +50,9 @@ def from_UI_JSON(cls, UI_JSON): @classmethod def from_config_JSON(cls, config_JSON): - chem_step_time = utils.convert_time(config_JSON['box model options'], 'chemistry time step') - output_step_time = utils.convert_time(config_JSON['box model options'], 'output time step') - simulation_length = utils.convert_time(config_JSON['box model options'], 'simulation length') + chem_step_time = convert_time(config_JSON['box model options'], 'chemistry time step') + output_step_time = convert_time(config_JSON['box model options'], 'output time step') + simulation_length = convert_time(config_JSON['box model options'], 'simulation length') grid = config_JSON['box model options']['grid'] diff --git a/src/music_box_product.py b/src/music_box/music_box_product.py similarity index 100% rename from src/music_box_product.py rename to src/music_box/music_box_product.py diff --git a/src/music_box_reactant.py b/src/music_box/music_box_reactant.py similarity index 100% rename from src/music_box_reactant.py rename to src/music_box/music_box_reactant.py diff --git a/src/music_box_reaction.py b/src/music_box/music_box_reaction.py similarity index 100% rename from src/music_box_reaction.py rename to src/music_box/music_box_reaction.py diff --git a/src/music_box_reaction_list.py b/src/music_box/music_box_reaction_list.py similarity index 97% rename from src/music_box_reaction_list.py rename to src/music_box/music_box_reaction_list.py index 3927f69b..bd2c31d7 100644 --- a/src/music_box_reaction_list.py +++ b/src/music_box/music_box_reaction_list.py @@ -1,9 +1,9 @@ import os import json from typing import List -from music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary -from music_box_reactant import Reactant -from music_box_product import Product +from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary +from .music_box_reactant import Reactant +from .music_box_product import Product class ReactionList: """ diff --git a/src/music_box_reaction_rate.py b/src/music_box/music_box_reaction_rate.py similarity index 100% rename from src/music_box_reaction_rate.py rename to src/music_box/music_box_reaction_rate.py diff --git a/src/music_box_species.py b/src/music_box/music_box_species.py similarity index 100% rename from src/music_box_species.py rename to src/music_box/music_box_species.py diff --git a/src/music_box_species_concentration.py b/src/music_box/music_box_species_concentration.py similarity index 100% rename from src/music_box_species_concentration.py rename to src/music_box/music_box_species_concentration.py diff --git a/src/music_box_species_list.py b/src/music_box/music_box_species_list.py similarity index 98% rename from src/music_box_species_list.py rename to src/music_box/music_box_species_list.py index ad6734f7..897942c6 100644 --- a/src/music_box_species_list.py +++ b/src/music_box/music_box_species_list.py @@ -1,7 +1,7 @@ import json import os from typing import List -from music_box_species import Species +from .music_box_species import Species class SpeciesList: """ diff --git a/src/utils.py b/src/music_box/utils.py similarity index 100% rename from src/utils.py rename to src/music_box/utils.py diff --git a/src/output.csv b/src/output.csv deleted file mode 100644 index 40141ddb..00000000 --- a/src/output.csv +++ /dev/null @@ -1,3602 +0,0 @@ -time,ENV.temperature,ENV.pressure,CONC.irr__b27a3f9c-d866-409c-ba72-dd9b12620387,CONC.SOA1,CONC.irr__da4d4fe9-644a-4824-9394-e79d2fbd460f,CONC.SOA2,CONC.M,CONC.a-pinene,CONC.O3,CONC.irr__f290a9b8-ac95-47cf-958b-f73a1e7fcd48 -0,298.15,101325.0,0,0,0,0,0,8e-08,2e-05,0 -1.0,298.15,101325.0,0.0,1.5254395747010006e-11,0.0,7.627197873505003e-12,0.0,7.991525335696107e-08,1.9999915253356962e-05,8.474664303894446e-11 -2.0,298.15,101325.0,0.0,3.04925675075625e-11,0.0,1.524628375378125e-11,0.0,7.983059684718025e-08,1.999983059684718e-05,1.6940315281979168e-10 -3.0,298.15,101325.0,0.0,4.571453267344561e-11,0.0,2.2857266336722804e-11,0.0,7.974603037403646e-08,1.999974603037404e-05,2.539696259635867e-10 -4.0,298.15,101325.0,0.0,6.092030861751457e-11,0.0,3.046015430875728e-11,0.0,7.966155384101385e-08,1.9999661553841028e-05,3.384461589861921e-10 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-3600.0,298.15,101325.0,0.0,1.4079238118235077e-08,0.0,7.0396190591175386e-09,0.0,1.78201045425041e-09,1.9921782010454332e-05,7.821798954574904e-08 diff --git a/src/setup.py b/src/setup.py new file mode 100644 index 00000000..20318f13 --- /dev/null +++ b/src/setup.py @@ -0,0 +1,14 @@ +from setuptools import setup, find_packages + +setup( + name='music_box', + version='0.1', + packages=find_packages(), + description='MICM based box model', + author='NCAR', + author_email='your.email@example.com', + url='https://github.com/NCAR/music-box', + install_requires=[ + # List your package's dependencies here + ], +) \ No newline at end of file diff --git a/src/wall_loss_test.py b/src/wall_loss_test.py index 2c29b718..16056dd7 100644 --- a/src/wall_loss_test.py +++ b/src/wall_loss_test.py @@ -1,9 +1,10 @@ -from box_model import BoxModel +from music_box import MusicBox + import csv import math def __main__(): - box_model = BoxModel() + box_model = MusicBox() #configures box model conditions_path = "configs/wall_loss_config/my_config.json"