<filename>thermo/property_package_constants.py
  # -*- coding: utf-8 -*-
'''Chemical Engineering Design Library (ChEDL). Utilities for process modeling.
Copyright (C) 2018, 2019 <NAME> <<EMAIL>>

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

.. warning::
    These classes were a first attempt at rigorous multiphase equilibrium.
    They may be useful in some special cases but they are not complete and
    further development will not happen. They were never documented as well.

    It is recommended to switch over to the :obj:`thermo.flash` interface
    which seeks to be more modular, easier to maintain and extend,
    higher-performance, and easier to modify.

'''

from __future__ import division

__all__ = ['PropertyPackageConstants', 'IDEAL_PKG', 'NRTL_PKG', 'UNIFAC_PKG',
           'UNIFAC_DORTMUND_PKG', 'PR_PKG', 'SRK_PKG']

from fluids.numerics import brenth, ridder, derivative, numpy as np

from chemicals.utils import log, exp
from fluids.constants import R, pi, N_A
from chemicals.identifiers import IDs_to_CASs
from chemicals.rachford_rice import flash_inner_loop
from thermo.eos_mix import PRMIX, SRKMIX
from thermo.eos import PR, SRK
from thermo.chemical import Chemical
from thermo.mixture import Mixture
from thermo.property_package import *




IDEAL_PKG = 'Ideal'
NRTL_PKG = 'NRTL'
UNIFAC_PKG = 'Unifac'
UNIFAC_DORTMUND_PKG = 'Unifac Dortmund'

PR_PKG = 'PR'
SRK_PKG = 'SRK'

property_packages = [IDEAL_PKG, NRTL_PKG, UNIFAC_PKG, UNIFAC_DORTMUND_PKG,
                     PR_PKG, SRK_PKG]
property_packages_cubic = [PR_PKG, SRK_PKG]

property_package_to_eos = {PR_PKG: PRMIX, SRK_PKG: SRKMIX}
property_package_to_eos_pures = {PR_PKG: PR, SRK_PKG: SRK}

property_package_names_to_objs = {IDEAL_PKG: IdealCaloric,
                                  NRTL_PKG: Nrtl, # Not complete  - enthalpy missing
                                  UNIFAC_PKG: UnifacCaloric,
                                  UNIFAC_DORTMUND_PKG: UnifacDortmundCaloric,
                                  PR_PKG: GceosBase,
                                  SRK_PKG: GceosBase,
                                 }


class PropertyPackageConstants(object):
    '''Class to store kijs, as well as allow properties to be edited; load
    them from the database and then be ready to store them.
    '''
    def __init__(self, mixture, name=IDEAL_PKG, **kwargs):
        if isinstance(mixture, list):
            self.CASs = IDs_to_CASs(mixture)
            self.Chemicals = [Chemical(CAS) for CAS in self.CASs]
        elif isinstance(mixture, Mixture):
            self.Chemicals = mixture.Chemicals
        self.name = name

        if name not in property_packages_cubic:
            eos_mix = PRMIX
            eos = PR
        else:
            eos_mix = property_package_to_eos[name]
            eos = property_package_to_eos_pures[name]

        self.eos = eos
        self.eos_mix = eos_mix

        self.eos_in_a_box = [eos_mix]

        self.pkg_obj = property_package_names_to_objs[self.name]

        self.set_chemical_constants()
        self.set_Chemical_property_objects()
        self.set_TP_sources()

        self.kwargs = kwargs
        self.pkg = self.new_package()

    def new_package(self):
        pkg_args = {'VaporPressures': self.VaporPressures,
                   'Tms': self.Tms, 'Tbs': self.Tbs, 'Tcs': self.Tcs,
                   'Pcs': self.Pcs, 'omegas': self.omegas, 'VolumeLiquids': self.VolumeLiquids,
                   'HeatCapacityLiquids': self.HeatCapacityLiquids,
                   'HeatCapacityGases': self.HeatCapacityGases,
                   'EnthalpyVaporizations': self.EnthalpyVaporizations,
                   'VolumeLiquids': self.VolumeLiquids,
                   'VolumeGases': self.VolumeGases,
                    'eos': self.eos, 'eos_mix': self.eos_mix,
                    'MWs': self.MWs,
                    'atomss': self.atomss,
                    'Hfs': self.Hfgms,
                    'Gfs': self.Gfgms,
                   }
        pkg_args.update(self.kwargs)

        if self.name == UNIFAC_PKG:
            pkg_args['UNIFAC_groups'] = self.UNIFAC_groups
        elif self.name == UNIFAC_DORTMUND_PKG:
            pkg_args['UNIFAC_groups'] = self.UNIFAC_Dortmund_groups

        return self.pkg_obj(**pkg_args)

    def from_json(self, json):
        self.__dict__.update(json)
        self.set_Chemical_property_objects()
        self.set_TP_sources()


transfer_methods = ['set_chemical_constants', 'set_Chemical_property_objects',
                   'set_TP_sources', 'UNIFAC_Dortmund_groups', 'UNIFAC_groups',
                   'atomss']

try:
    for method in transfer_methods:
        attr = Mixture.__dict__[method]
        setattr(PropertyPackageConstants, method, attr)
except:
    for method in transfer_methods:
        setattr(PropertyPackageConstants, method, getattr(Mixture, method))


<filename>thermo/property_package_constants.py
  # -*- coding: utf-8 -*-
'''Chemical Engineering Design Library (ChEDL). Utilities for process modeling.
Copyright (C) 2018, 2019 <NAME> <<EMAIL>>

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.

.. warning::
    These classes were a first attempt at rigorous multiphase equilibrium.
    They may be useful in some special cases but they are not complete and
    further development will not happen. They were never documented as well.

    It is recommended to switch over to the :obj:`thermo.flash` interface
    which seeks to be more modular, easier to maintain and extend,
    higher-performance, and easier to modify.

'''

from __future__ import division

__all__ = ['PropertyPackageConstants', 'IDEAL_PKG', 'NRTL_PKG', 'UNIFAC_PKG',
           'UNIFAC_DORTMUND_PKG', 'PR_PKG', 'SRK_PKG']

from fluids.numerics import brenth, ridder, derivative, numpy as np

from chemicals.utils import log, exp
from fluids.constants import R, pi, N_A
from chemicals.identifiers import IDs_to_CASs
from chemicals.rachford_rice import flash_inner_loop
from thermo.eos_mix import PRMIX, SRKMIX
from thermo.eos import PR, SRK
from thermo.chemical import Chemical
from thermo.mixture import Mixture
from thermo.property_package import *




IDEAL_PKG = 'Ideal'
NRTL_PKG = 'NRTL'
UNIFAC_PKG = 'Unifac'
UNIFAC_DORTMUND_PKG = 'Unifac Dortmund'

PR_PKG = 'PR'
SRK_PKG = 'SRK'

property_packages = [IDEAL_PKG, NRTL_PKG, UNIFAC_PKG, UNIFAC_DORTMUND_PKG,
                     PR_PKG, SRK_PKG]
property_packages_cubic = [PR_PKG, SRK_PKG]

property_package_to_eos = {PR_PKG: PRMIX, SRK_PKG: SRKMIX}
property_package_to_eos_pures = {PR_PKG: PR, SRK_PKG: SRK}

property_package_names_to_objs = {IDEAL_PKG: IdealCaloric,
                                  NRTL_PKG: Nrtl, # Not complete  - enthalpy missing
                                  UNIFAC_PKG: UnifacCaloric,
                                  UNIFAC_DORTMUND_PKG: UnifacDortmundCaloric,
                                  PR_PKG: GceosBase,
                                  SRK_PKG: GceosBase,
                                 }


class PropertyPackageConstants(object):
    '''Class to store kijs, as well as allow properties to be edited; load
    them from the database and then be ready to store them.
    '''
    def __init__(self, mixture, name=IDEAL_PKG, **kwargs):
        if isinstance(mixture, list):
            self.CASs = IDs_to_CASs(mixture)
            self.Chemicals = [Chemical(CAS) for CAS in self.CASs]
        elif isinstance(mixture, Mixture):
            self.Chemicals = mixture.Chemicals
        self.name = name

        if name not in property_packages_cubic:
            eos_mix = PRMIX
            eos = PR
        else:
            eos_mix = property_package_to_eos[name]
            eos = property_package_to_eos_pures[name]

        self.eos = eos
        self.eos_mix = eos_mix

        self.eos_in_a_box = [eos_mix]

        self.pkg_obj = property_package_names_to_objs[self.name]

        self.set_chemical_constants()
        self.set_Chemical_property_objects()
        self.set_TP_sources()

        self.kwargs = kwargs
        self.pkg = self.new_package()

    def new_package(self):
        pkg_args = {'VaporPressures': self.VaporPressures,
                   'Tms': self.Tms, 'Tbs': self.Tbs, 'Tcs': self.Tcs,
                   'Pcs': self.Pcs, 'omegas': self.omegas, 'VolumeLiquids': self.VolumeLiquids,
                   'HeatCapacityLiquids': self.HeatCapacityLiquids,
                   'HeatCapacityGases': self.HeatCapacityGases,
                   'EnthalpyVaporizations': self.EnthalpyVaporizations,
                   'VolumeLiquids': self.VolumeLiquids,
                   'VolumeGases': self.VolumeGases,
                    'eos': self.eos, 'eos_mix': self.eos_mix,
                    'MWs': self.MWs,
                    'atomss': self.atomss,
                    'Hfs': self.Hfgms,
                    'Gfs': self.Gfgms,
                   }
        pkg_args.update(self.kwargs)

        if self.name == UNIFAC_PKG:
            pkg_args['UNIFAC_groups'] = self.UNIFAC_groups
        elif self.name == UNIFAC_DORTMUND_PKG:
            pkg_args['UNIFAC_groups'] = self.UNIFAC_Dortmund_groups

        return self.pkg_obj(**pkg_args)

    def from_json(self, json):
        self.__dict__.update(json)
        self.set_Chemical_property_objects()
        self.set_TP_sources()


transfer_methods = ['set_chemical_constants', 'set_Chemical_property_objects',
                   'set_TP_sources', 'UNIFAC_Dortmund_groups', 'UNIFAC_groups',
                   'atomss']

try:
    for method in transfer_methods:
        attr = Mixture.__dict__[method]
        setattr(PropertyPackageConstants, method, attr)
except:
    for method in transfer_methods:
        setattr(PropertyPackageConstants, method, getattr(Mixture, method))


# -*- coding: utf-8 -*- Chemical Engineering Design Library (ChEDL). Utilities for process modeling. Copyright (C) 2018, 2019 <NAME> <<EMAIL>>  Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:  The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.  .. warning::     These classes were a first attempt at rigorous multiphase equilibrium.     They may be useful in some special cases but they are not complete and     further development will not happen. They were never documented as well.      It is recommended to switch over to the :obj:`thermo.flash` interface     which seeks to be more modular, easier to maintain and extend,     higher-performance, and easier to modify. # Not complete  - enthalpy missing Class to store kijs, as well as allow properties to be edited; load     them from the database and then be ready to store them.