Ejemplo n.º 1
0
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
Ejemplo n.º 2
0
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
Ejemplo n.º 3
0
# | 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
Ejemplo n.º 4
0
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
Ejemplo n.º 5
0
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)