def write_yaml(reactor_type=None, mode=None, nodes=None, V=None, T=None, P=None, A=None, L=None, cat_abyv=None, flow_rate=None, residence_time=None, mass_flow_rate=None, end_time=None, transient=None, stepping=None, init_step=None, step_size=None, atol=None, rtol=None, full_SA=None, reactions_SA=None, species_SA=None, phases=None, reactor=None, inlet_gas=None, multi_T=None, multi_P=None, multi_flow_rate=None, output_format=None, solver=None, simulation=None, multi_input=None, misc=None, units=None, filename=None, yaml_options={ 'default_flow_style': False, 'indent': 4 }, newline='\n'): """Writes the reactor options in a YAML file for OpenMKM. Parameters ---------- reactor_type : str Type of reactor. Supported options include: - pfr - pfr_0d - cstr - batch Value written to ``reactor.type``. mode : str Operation of reactor. Supported options include: - Isothermal - Adiabatic Value written to ``reactor.mode``. nodes : int Number of nodes to use if ``reactor_type`` is 'pfr_0d'. Value written to ``reactor.nodes`` V : float or str Volume of reactor. Value written to ``reactor.volume``. Units of length^3. See Notes section regarding unit specification. T : float Temperature (in K) of reactor. Value written to ``reactor.temperature``. P : float or str Pressure of reactor. Value written to ``reactor.pressure``. Units of pressure. See Notes section regarding unit specification. A : float or str Surface area of reactor. Value written to ``reactor.area``. Units of length^2. See Notes section regarding unit specification. L : float or str Length of reactor. Value written to ``reactor.length``. Units of length. See Notes section regarding unit specification. cat_abyv : float or str Catalyst surface area to volume ratio. Value written to ``reactor.cat_abyv``. Units of 1/length. See Notes section regarding unit specification. flow_rate : float or str Volumetric flow rate of inlet. Value written to ``inlet_gas.flow_rate``. Units of length^3/time. See Notes section regarding unit specification. residence_time : float or str Residence time of reactor. Value written to ``inlet_gas.residence_time``. Not required if ``flow_rate`` or ``mass_flow_rate`` already specified. Units of time. See Notes section regarding unit specification. mass_flow_rate : float or str Mass flow rate of inlet. Value written to ``inlet_gas.mass_flow_rate``. Units of mass^3/time. See Notes section regarding unit specification. end_time : float or str Reactor simulation time. For continuous reactors, the system is assumed to reach steady state by this time. Value written to ``simulation.end_time``. Units of time. See Notes section regarding unit specification. transient : bool If True, transient operation results are saved. Otherwise, transient files are left blank. Value written to ``simulation.transient``. stepping : str Time steps taken to simulate reactor. Supported options include: - logarithmic - regular Value written to ``simulation.stepping``. init_step : float or str Initial step to take. Value written to ``simulation.init_step``. step_size : float or str If ``stepping`` is logarithmic, represents the ratio between the next step and the current step. If ``stepping`` is regular, represents the time between the next step and the current step in units of time. Value written to simulation.step_size. See Notes section regarding unit specification. atol : float Absolute tolerance for solver. Value written to ``simulation.solver.atol``. rtol : float Relative tolerance for solver. Value written to ``simulation.solver.rtol``. full_SA : bool If True, OpenMKM will do a full sensitivity analysis using the Fisher Information Matrix (FIM). Value written to ``simulation.sensitivity.full``. reactions_SA : list of str or list of :class:`~pmutt.omkm.reaction.SurfaceReaction` obj List of reactions to perturb using local sensitivity analysis (LSA). If a list of :class:`~pmutt.omkm.reaction.SurfaceReaction` is given, the ``id`` attribute will be used. species_SA : list of str or list of :class:`~pmutt.empirical.EmpiricalBase` obj List of species to perturb using local sensitivity analysis (LSA). If a list of :class:`~pmutt.empirical.EmpiricalBase` is given, the ``name`` attribute will be used. phases : list of ``Phase`` objects Phases present in reactor. Each phase should have the ``name`` and ``initial_state`` attribute. reactor : dict Generic dictionary for reactor to specify values not supported by ``write_yaml``. inlet_gas : dict Generic dictionary for inlet_gas to specify values not supported by ``write_yaml``. multi_T : list of float Multiple temperatures (in K) of reactor. Value written to ``simulation.multi_input.temperature``. multi_P : list of float/str Multiple pressures of reactor. Value written to ``simulation.multi_input.pressure``. Units of pressure. See Notes section regarding unit specification. multi_flow_rate : list of float/str Multiple flow rates to run the model. Value written to ``simulation.multi_input.flow_rate``. Units of length3/time. See Notes section regarding unit specification. output_format : str Format for output files. Supported options include: - CSV - DAT Value written to ``simulation.output_format``. misc : dict Generic dictionary for any parameter specified at the top level. solver : dict Generic dictionary for solver to specify values not supported by ``write_yaml``. simulation : dict Generic dictionary for simultaion to specify values not supported by ``write_yaml``. multi_input : dict Generic dictionary for multi_input to specify values not supported by ``write_yaml``. units : dict or :class:`~pmutt.omkm.units.Unit` object, optional Units used for file. If a dict is inputted, the key is the quantity and the value is the unit. If not specified, uses the default units of :class:`~pmutt.omkm.units.Unit`. filename: str, optional Filename for the input.cti file. If not specified, returns file as str. yaml_options : dict Options to pass when converting the parameters to YAML format. See `PyYAML documentation`_ for ``dump`` for available options. Returns ------- lines_out : str If ``filename`` is None, CTI file is returned Notes ----- **Units** If ``units`` is not specified, all values in file are assumed to be SI units. If ``units`` is specified, all values inputted are assumed to be in the units specified by ``units``. If a particular unit set is desired for a value, a str can be inputted with the form quantity="<<value>> <<desired units>>" where ``value`` is float-like and ``desired units`` is a string. For example, flow_rate="1 cm3/s". See https://vlachosgroup.github.io/openmkm/input for the most up-to-date supported values. **Generic Dictionaries** Also, values in generic dictionaries (i.e. ``reactor``, ``inlet_gas``, ``simulation``) will ben written preferentially over arguments passed. i.e. The value in ``reactor['temperature']`` will be written instead of ``T``. .. _`PyYAML Documentation`: https://pyyaml.org/wiki/PyYAMLDocumentation """ lines = [ _get_file_timestamp(comment_char='# '), '# See documentation for OpenMKM YAML file here:', '# https://vlachosgroup.github.io/openmkm/input' ] '''Initialize units''' if isinstance(units, dict): units = Units(**units) '''Organize reactor parameters''' if reactor is None: reactor = {} reactor_params = [ _Param('type', reactor_type, None), _Param('mode', mode, None), _Param('nodes', nodes, None), _Param('volume', V, '_length3'), _Param('area', A, '_length2'), _Param('length', L, '_length'), _Param('cat_abyv', cat_abyv, '/_length') ] # Process temperature if T is not None: reactor_params.append(_Param('temperature', T, None)) elif multi_T is not None: reactor_params.append(_Param('temperature', multi_T[0], None)) # Process pressure if P is not None: reactor_params.append(_Param('pressure', P, '_pressure')) elif multi_P is not None: reactor_params.append(_Param('pressure', multi_P[0], '_pressure')) for parameter in reactor_params: _assign_yaml_val(parameter, reactor, units) if inlet_gas is None: inlet_gas = {} inlet_gas_params = [ _Param('residence_time', residence_time, '_time'), _Param('mass_flow_rate', mass_flow_rate, '_mass/_time') ] # Process flow rate if flow_rate is not None: inlet_gas_params.append( _Param('flow_rate', flow_rate, '_length3/_time')) elif multi_flow_rate is not None: inlet_gas_params.append( _Param('flow_rate', multi_flow_rate[0], '_length3/_time')) '''Process inlet gas parameters''' for parameter in inlet_gas_params: _assign_yaml_val(parameter, inlet_gas, units) '''Organize solver parameters''' if solver is None: solver = {} solver_params = [_Param('atol', atol, None), _Param('rtol', rtol, None)] for parameter in solver_params: _assign_yaml_val(parameter, solver, units) '''Organize multi parameters''' if multi_input is None: multi_input = {} # Ensure multi quantities are in correct type if _is_iterable(multi_T): multi_T = list(multi_T) if _is_iterable(multi_P): multi_P = list(multi_P) if _is_iterable(multi_flow_rate): multi_flow_rate = list(multi_flow_rate) multi_input_params = [ _Param('temperature', multi_T, None), _Param('pressure', multi_P, '_pressure'), _Param('flow_rate', multi_flow_rate, '_length3/_time') ] for parameter in multi_input_params: _assign_yaml_val(parameter, multi_input, units) '''Organize sensitivity parameters''' sensitivity = {} if reactions_SA is None: reactions_SA_names = None else: reactions_SA_names = [] for reaction in reactions_SA: if isinstance(reaction, str): name = reaction else: try: name = reaction.id except AttributeError: err_msg = ('Unable to write reaction id to reactor YAML ' 'file because object is invalid type ({}). ' 'Expected str or ' 'pmutt.omkm.reaction.SurfaceReaction type with ' 'id attribute assigned.' ''.format(type(reaction))) raise TypeError(err_msg) reactions_SA_names.append(name) if species_SA is None: species_SA_names = None else: species_SA_names = [] for ind_species in species_SA: if isinstance(ind_species, str): name = ind_species else: try: name = ind_species.name except AttributeError: err_msg = ('Unable to write species name to reactor YAML ' 'file because object is invalid type ({}). ' 'Expected str or ' 'pmutt.empirical.EmpiricalBase type with ' 'name attribute assigned.' ''.format(type(ind_species))) raise TypeError(err_msg) species_SA_names.append(name) sensitivity_params = (_Param('full', full_SA, None), _Param('reactions', reactions_SA_names, None), _Param('species', species_SA_names, None)) for parameter in sensitivity_params: _assign_yaml_val(parameter, sensitivity, units) '''Organize simulation parameters''' if simulation is None: simulation = {} simulation_params = (_Param('end_time', end_time, '_time'), _Param('transient', transient, None), _Param('stepping', stepping, None), _Param('step_size', step_size, None), _Param('init_step', init_step, None), _Param('output_format', output_format, None)) for parameter in simulation_params: _assign_yaml_val(parameter, simulation, units) if len(solver) > 0: _assign_yaml_val(_Param('solver', solver, None), simulation, units) if len(multi_input) > 0: _assign_yaml_val(_Param('multi_input', multi_input, None), simulation, units) if len(sensitivity) > 0: _assign_yaml_val(_Param('sensitivity', sensitivity, None), simulation, units) '''Organize phase parameters''' if phases is not None: if isinstance(phases, dict): phases_dict = phases.copy() elif isinstance(phases, list): phases_dict = {} for phase in phases: phase_info = {'name': phase.name} # Assign intial state if available if phase.initial_state is not None: initial_state_str = '"' for species, mole_frac in phase.initial_state.items(): initial_state_str += '{}:{}, '.format( species, mole_frac) initial_state_str = '{}"'.format(initial_state_str[:-2]) phase_info['initial_state'] = initial_state_str # Assign phase type if isinstance(phase, IdealGas): phase_type = 'gas' elif isinstance(phase, StoichSolid): phase_type = 'bulk' elif isinstance(phase, InteractingInterface): phase_type = 'surfaces' try: phases_dict[phase_type].append(phase_info) except KeyError: phases_dict[phase_type] = [phase_info] # If only one entry for phase type, reassign it. for phase_type, phases in phases_dict.items(): if len(phases) == 1 and phase_type != 'surfaces': phases_dict[phase_type] = phases[0] '''Assign misc values''' if misc is None: misc = {} yaml_dict = misc.copy() '''Assign values to overall YAML dict''' headers = (('reactor', reactor), ('inlet_gas', inlet_gas), ('simulation', simulation), ('phases', phases_dict)) for header in headers: if len(header[1]) > 0: yaml_dict[header[0]] = header[1] '''Convert dictionary to YAML str''' yaml_str = yaml.dump(yaml_dict, **yaml_options) # Remove redundant quotes yaml_str = yaml_str.replace('\'', '') lines.append(yaml_str) '''Write to file''' lines_out = '\n'.join(lines) if filename is not None: with open(filename, 'w', newline=newline) as f_ptr: f_ptr.write(lines_out) else: # Or return as string return lines_out
def write_thermo_yaml(phases=None, species=None, reactions=None, lateral_interactions=None, units=None, filename=None, T=300., P=1., newline='\n', ads_act_method='get_H_act', yaml_options={ 'default_flow_style': None, 'indent': 2, 'sort_keys': False, 'width': 79 }): """Writes the units, phases, species, lateral interactions, reactions and additional options in the CTI format for OpenMKM Parameters ---------- phases : list of :class:`~pmutt.omkm.phase.Phase` objects Phases to write in YAML file. The species should already be assigned. species : list of :class:`~pmutt.empirical.nasa.Nasa`, :class:`~pmutt.empirical.nasa.Nasa9` or :class:`~pmutt.empirical.shomate.Shomate` Species to write in YAML file. reactions : list of :class:`~pmutt.omkm.reaction.SurfaceReaction` Reactions to write in YAML file. lateral_interactions : list of :class:`~pmutt.mixture.cov.PiecewiseCovEffect` objects, optional Lateral interactions to include in YAML file. Default is None. units : dict or :class:`~pmutt.omkm.units.Unit` object, optional Units to write file. If a dict is inputted, the key is the quantity and the value is the unit. If not specified, uses the default units of :class:`~pmutt.omkm.units.Unit`. filename: str, optional Filename for the input.yaml file. If not specified, returns file as str. T : float, optional Temperature in K. Default is 300 K. P : float, optional Pressure in atm. Default is 1 atm. newline : str, optional Type of newline to use. Default is Linux newline ('\\n') ads_act_method : str, optional Activation method to use for adsorption reactions. Accepted options include 'get_H_act' and 'get_G_act'. Default is 'get_H_act'. Returns ------- lines_out : str If ``filename`` is None, CTI file is returned. """ lines = [ _get_file_timestamp(comment_char='# '), '# See documentation for OpenMKM YAML file here:', '# https://vlachosgroup.github.io/openmkm/input', ] yaml_dict = {} '''Organize units units''' if units is None: units = Units() elif isinstance(units, dict): units = Units(**units) units_out = units.to_omkm_yaml() '''Pre-assign IDs for lateral interactions so phases can be written''' if lateral_interactions is not None: interactions_out = [] i = 0 for lat_interaction in lateral_interactions: if lat_interaction.name is None: lat_interaction.name = 'i_{:04d}'.format(i) i += 1 interaction_dict = lat_interaction.to_omkm_yaml(units=units) interactions_out.append(interaction_dict) '''Pre-assign IDs for reactions so phases can be written''' beps = [] if reactions is not None: reactions_out = [] i = 0 for reaction in reactions: # Assign reaction ID if not present if reaction.id is None: reaction.id = 'r_{:04d}'.format(i) i += 1 # Write reaction reaction_dict = reaction.to_omkm_yaml(units=units, T=T) reactions_out.append(reaction_dict) # Add unique BEP relationship if any try: bep = reaction.bep except AttributeError: pass else: if bep is not None and bep not in beps: beps.append(bep) '''Write phases''' if phases is not None: phases_out = [] for phase in phases: phase_dict = _force_pass_arguments(phase.to_omkm_yaml, units=units) phases_out.append(phase_dict) # yaml_dict['phases'] = phases_out '''Write species''' if species is not None: species_out = [] for ind_species in species: ind_species_dict = _force_pass_arguments(ind_species.to_omkm_yaml, units=units) species_out.append(ind_species_dict) # yaml_dict['species'] = species_out '''Organize BEPs''' if len(beps) > 0: beps_out = [] i = 0 for bep in beps: # Assign name if necessary if bep.name is None: bep.name = 'b_{:04d}'.format(i) i += 1 bep_dict = _force_pass_arguments(bep.to_omkm_yaml, units=units) beps_out.append(bep_dict) # yaml_dict['beps'] = beps_out '''Organize fields''' fields = ( 'units', 'phases', 'species', 'reactions', 'beps', 'interactions', ) for field in fields: try: val = locals()['{}_out'.format(field)] except: pass else: # Create a YAML string yaml_str = yaml.dump(data={field: val}, stream=None, **yaml_options) lines.extend([ '', '#' + '-' * 79, '# {}'.format(field.upper()), '#' + '-' * 79, yaml_str ]) # yaml_dict[field] = val # Convert to YAML format # yaml_str = yaml.dump(data=yaml_dict, stream=None, **yaml_options) # Remove redundant quotes # yaml_str = yaml_str.replace('\'', '') # lines.append(yaml_str) lines_out = '\n'.join(lines) # Remove redundant strings lines_out = lines_out.replace('\'', '') # Add spacing between list elements lines_out = lines_out.replace('\n-', '\n\n-') if filename is not None: filename = Path(filename) with open(filename, 'w', newline=newline) as f_ptr: f_ptr.write(lines_out) else: # Or return as string return lines_out
# | N(S) | N(S) | 0 | -52.6 | # | N(S) | H(S) | 0 | -17.7 | # | H(S) | N(S) | 0 | -17.7 | # | H(S) | H(S) | 0 | -3 | # | NH2(S) | N(S) | 0 | -20.7 | # ## Designate Units # First, we will designate the units to write the CTI file. # In[1]: from pmutt.omkm.units import Units units = Units(length='cm', quantity='mol', act_energy='kcal/mol', mass='g', energy='kcal/mol') # ## Reading data # Before we can initialize our species, we need the references. # # ### Reading References # We will open the [input spreadsheet](https://github.com/VlachosGroup/pmutt/blob/master/docs/source/examples_jupyter/openmkm_io/inputs/NH3_Input_Data.xlsx) and read the `refs` sheet. # In[2]: import os from pathlib import Path from pmutt.io.excel import read_excel
def write_cti(phases=None, species=None, reactions=None, lateral_interactions=None, units=None, filename=None, T=300., P=1., newline='\n', use_motz_wise=False, ads_act_method='get_H_act', write_xml=True): """Writes the units, phases, species, lateral interactions, reactions and additional options in the CTI format for OpenMKM Parameters ---------- phases : list of :class:`~pmutt.omkm.phase.Phase` objects Phases to write in CTI file. The species should already be assigned. species : list of :class:`~pmutt.empirical.nasa.Nasa`, :class:`~pmutt.empirical.nasa.Nasa9` or :class:`~pmutt.empirical.shomate.Shomate` Species to write in CTI file. reactions : list of :class:`~pmutt.omkm.reaction.SurfaceReaction` Reactions to write in CTI file. lateral_interactions : list of :class:`~pmutt.mixture.cov.PiecewiseCovEffect` objects, optional Lateral interactions to include in CTI file. Default is None. units : dict or :class:`~pmutt.omkm.units.Unit` object, optional Units to write file. If a dict is inputted, the key is the quantity and the value is the unit. If not specified, uses the default units of :class:`~pmutt.omkm.units.Unit`. filename: str, optional Filename for the input.cti file. If not specified, returns file as str. T : float, optional Temperature in K. Default is 300 K. P : float, optional Pressure in atm. Default is 1 atm. newline : str, optional Type of newline to use. Default is Linux newline ('\\n') use_motz_wise : bool, optional Whether to use Motz-wise sticking coefficients or not. Default is False ads_act_method : str, optional Activation method to use for adsorption reactions. Accepted options include 'get_H_act' and 'get_G_act'. Default is 'get_H_act'. write_xml : bool, optional If True and ``filename`` is not ``None``, automatically generates an XML file with the CTI file. Returns ------- lines_out : str If ``filename`` is None, CTI file is returned. """ lines = [ _get_file_timestamp(comment_char='# '), '# See documentation for OpenMKM CTI file here:', '# https://vlachosgroup.github.io/openmkm/input' ] '''Write units''' lines.extend(['', '#' + '-' * 79, '# UNITS', '#' + '-' * 79]) if units is None: units = Units() elif isinstance(units, dict): units = Units(**units) lines.append(units.to_cti()) '''Pre-assign IDs for lateral interactions so phases can be written''' if lateral_interactions is not None: lat_inter_lines = [] i = 0 if lateral_interactions is not None: for lat_interaction in lateral_interactions: if lat_interaction.name is None: lat_interaction.name = '{:04d}'.format(i) i += 1 lat_inter_CTI = _force_pass_arguments(lat_interaction.to_cti, units=units) lat_inter_lines.append(lat_inter_CTI) '''Pre-assign IDs for reactions so phases can be written''' if reactions is not None: beps = [] reaction_lines = [] i = 0 for reaction in reactions: # Assign reaction ID if not present if reaction.id is None: reaction.id = '{:04d}'.format(i) i += 1 # Write reaction reaction_CTI = _force_pass_arguments(reaction.to_cti, units=units, T=T) reaction_lines.append(reaction_CTI) # Add unique BEP relationship if any try: bep = reaction.bep except AttributeError: pass else: if bep is not None and bep not in beps: beps.append(bep) '''Write phases''' if phases is not None: lines.extend(['', '#' + '-' * 79, '# PHASES', '#' + '-' * 79]) for phase in phases: phase_CTI = _force_pass_arguments(phase.to_cti, units=units) lines.append(phase_CTI) '''Write species''' if species is not None: lines.extend(['', '#' + '-' * 79, '# SPECIES', '#' + '-' * 79]) for ind_species in species: ind_species_CTI = _force_pass_arguments(ind_species.to_cti, units=units) lines.append(ind_species_CTI) '''Write lateral interactions''' if lateral_interactions is not None: lines.extend( ['', '#' + '-' * 79, '# LATERAL INTERACTIONS', '#' + '-' * 79]) lines.extend(lat_inter_lines) if reactions is not None: '''Write reaction options''' lines.extend( ['', '#' + '-' * 79, '# REACTION OPTIONS', '#' + '-' * 79]) if use_motz_wise: lines.extend(['enable_motz_wise()\n']) else: lines.extend(['disable_motz_wise()\n']) '''Write reactions''' lines.extend(['', '#' + '-' * 79, '# REACTIONS', '#' + '-' * 79]) lines.extend(reaction_lines) '''Write BEP Relationships''' if len(beps) > 0: lines.extend( ['', '#' + '-' * 79, '# BEP Relationships', '#' + '-' * 79]) # Only write each BEP once i = 0 for bep in beps: bep_CTI = _force_pass_arguments(bep.to_cti, units=units) # Increment counter if necessary if bep.name is None: i += 1 lines.append(bep_CTI) '''Write to file''' lines_out = '\n'.join(lines) if filename is not None: filename = Path(filename) with open(filename, 'w', newline=newline) as f_ptr: f_ptr.write(lines_out) '''Write XML file''' if write_xml: xml_filename = filename.with_suffix('.xml').as_posix() convert(filename=filename, outName=xml_filename) else: # Or return as string return lines_out
from pmutt.omkm.reaction import BEP, SurfaceReaction from pmutt.omkm.units import Units # Find the location of Jupyter notebook # Note that normally Python scripts have a __file__ variable but Jupyter notebook doesn't. # Using pathlib can overcome this limiation try: notebook_path = os.path.dirname(__file__) except NameError: notebook_path = Path().resolve() os.chdir(notebook_path) input_path = './inputs/NH3_Input_Data.xlsx' units_data = read_excel(io=input_path, sheet_name='units')[0] units = Units(**units_data) # ### Reading References (optional) # Second, we will open the input spreadsheet and read the `refs` sheet. try: refs_data = read_excel(io=input_path, sheet_name='refs') except: # If references are not used, skip this section print( 'The "refs" sheet could not be found in {}. Skiping references'.format( input_path)) refs = None else: refs = [Reference(**ref_data) for ref_data in refs_data] refs = References(references=refs)