yaeos 4.0.0__cp311-cp311-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl

yaeos/models/excess_gibbs/nrtl.py

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+"""Non-random two-liquid model (NRTL) module."""
+
+from yaeos.core import GeModel
+from yaeos.lib import yaeos_c
+
+
+class NRTL(GeModel):
+    """Non-random two-liquid model (NRTL) class.
+
+    Parameters
+    ----------
+    a : array_like
+        NRTL aij parameters matrix
+    b : array_like
+        NRTL bij parameters matrix
+    c : array_like
+        NRTL cij parameters matrix
+
+    Attributes
+    ----------
+    a : array_like
+        NRTL aij parameters matrix
+    b : array_like
+        NRTL bij parameters matrix
+    c : array_like
+        NRTL cij parameters matrix
+    id : int
+        NRTL model ID
+
+    Example
+    -------
+    .. code-block:: python
+
+        import numpy as np
+
+        from yaeos import NRTL
+
+        a = np.array([[0, 0.3], [0.3, 0]])
+        b = np.array([[0, 0.4], [0.4, 0]])
+        c = np.array([[0, 0.5], [0.5, 0]])
+
+        nrtl = NRTL(a, b, c)
+    """
+
+    def __init__(self, a, b, c) -> None:
+        self.a = a
+        self.b = b
+        self.c = c
+        self.id = yaeos_c.nrtl(a, b, c)

yaeos/models/excess_gibbs/psrk_unifac.py

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+"""PSRK-UNIFAC Module."""
+
+from typing import List
+
+from yaeos.core import GeModel
+from yaeos.lib import yaeos_c
+from yaeos.models.groups import groups_from_dicts
+
+
+class UNIFACPSRK(GeModel):
+    """PSRK-UNIFAC model.
+
+    Please refer to the `yaeos` user documentation for an in-depth look at the
+    model's information: https://ipqa-research.github.io/yaeos/page/index.html
+
+    Parameters
+    ----------
+    molecules : list of dict
+        List of dicts with the groups and their amounts for each molecule.
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import UNIFACPSRK
+
+        # Groups for water and ethanol
+        water = {16: 1}
+        ethanol = {1: 1, 2: 1, 14: 1}
+
+        groups = [water, ethanol]
+
+        model = UNIFACPSRK(groups)
+
+        model.ln_gamma([0.5, 0.5], 298.15)
+    """
+
+    def __init__(self, molecules: List[dict]) -> None:
+
+        (number_of_groups, groups_ids, groups_ammounts) = groups_from_dicts(
+            molecules
+        )
+        self.id = yaeos_c.unifac_psrk(
+            ngs=number_of_groups, g_ids=groups_ids, g_v=groups_ammounts
+        )

yaeos/models/excess_gibbs/unifac.py

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+"""UNIFAC Module."""
+
+from typing import List
+
+from yaeos.core import GeModel
+from yaeos.lib import yaeos_c
+from yaeos.models.groups import groups_from_dicts
+
+
+class UNIFACVLE(GeModel):
+    """UNIFAC VLE model.
+
+    Please refer to the `yaeos` user documentation for an in-depth look at the
+    model's information: https://ipqa-research.github.io/yaeos/page/index.html
+
+    Parameters
+    ----------
+    molecules : list of dict
+        List of dicts with the groups and their amounts for each molecule.
+
+    Example
+    -------
+    .. code-block:: python
+
+        from yaeos import UNIFACVLE
+
+        # Groups for water and ethanol
+        water = {16: 1}
+        ethanol = {1: 1, 2: 1, 14: 1}
+
+        groups = [water, ethanol]
+
+        model = UNIFAVLE(groups)
+
+        model.ln_gamma([0.5, 0.5], 298.15)
+    """
+
+    def __init__(self, molecules: List[dict]) -> None:
+
+        (number_of_groups, groups_ids, groups_ammounts) = groups_from_dicts(
+            molecules
+        )
+        self.id = yaeos_c.unifac_vle(
+            ngs=number_of_groups, g_ids=groups_ids, g_v=groups_ammounts
+        )

yaeos/models/excess_gibbs/uniquac.py

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+"""UNIQUAC (UNIversal QUAsiChemical) Excess Gibbs free energy model."""
+
+import numpy as np
+
+from yaeos.core import GeModel
+from yaeos.lib import yaeos_c
+
+
+class UNIQUAC(GeModel):
+    """UNIQUAC (UNIversal QUAsiChemical) Excess Gibbs free energy model.
+
+    Please refer to the `yaeos` user documentation for an in-depth look at the
+    model's information: https://ipqa-research.github.io/yaeos/page/index.html
+
+    Parameters
+    ----------
+    qs : array_like
+        Molecule's relative areas :math:`Q_i`
+    rs : array_like
+        Molecule's relative volumes :math:`R_i`
+    aij : array_like
+        Interaction parameters matrix :math:`a_{ij}` zero matrix if no
+        provided, by default None
+    bij : array_like
+        Interaction parameters matrix :math:`b_{ij}` zero matrix if no
+        provided, by default None
+    cij : array_like
+        Interaction parameters matrix :math:`c_{ij}` zero matrix if no
+        provided, by default None
+    dij : array_like
+        Interaction parameters matrix :math:`d_{ij}` zero matrix if no
+        provided, by default None
+    eij : array_like
+        Interaction parameters matrix :math:`e_{ij}` zero matrix if no
+        provided, by default None
+
+    Attributes
+    ----------
+    qs : array_like
+        Molecule's relative areas :math:`Q_i`
+    rs : array_like
+        Molecule's relative volumes :math:`R_i`
+    aij : array_like
+        Interaction parameters matrix :math:`a_{ij}`
+    bij : array_like
+        Interaction parameters matrix :math:`b_{ij}`
+    cij : array_like
+        Interaction parameters matrix :math:`c_{ij}`
+    dij : array_like
+        Interaction parameters matrix :math:`d_{ij}`
+    eij : array_like
+        Interaction parameters matrix :math:`e_{ij}`
+
+    Example
+    -------
+    .. code-block:: python
+
+        import numpy as np
+
+        from yaeos import UNIQUAC
+
+        b = np.array(
+            [
+                [0.0, -526.02, -309.64],
+                [318.06, 0.0, 91.532],
+                [-1325.1, -302.57, 0.0],
+            ]
+        )
+
+        rs = np.array([0.92, 2.1055, 3.1878])
+        qs = np.array([1.4, 1.972, 2.4])
+
+        t = 298.15
+
+        model = UNIQUAC(qs, rs, bij=b)
+
+        n = np.array([2.0, 2.0, 8.0])
+
+        gammas = np.exp(model.ln_gamma(n, t)) # [8.856, 0.860, 1.425]
+    """
+
+    def __init__(
+        self, qs, rs, aij=None, bij=None, cij=None, dij=None, eij=None
+    ) -> None:
+        self.qs = qs
+        self.rs = rs
+
+        nc = len(qs)
+
+        if aij is not None:
+            self.aij = np.array(aij, order="F")
+        else:
+            self.aij = np.zeros((nc, nc), order="F")
+
+        if bij is not None:
+            self.bij = np.array(bij, order="F")
+        else:
+            self.bij = np.zeros((nc, nc), order="F")
+
+        if cij is not None:
+            self.cij = np.array(cij, order="F")
+        else:
+            self.cij = np.zeros((nc, nc), order="F")
+
+        if dij is not None:
+            self.dij = np.array(dij, order="F")
+        else:
+            self.dij = np.zeros((nc, nc), order="F")
+
+        if eij is not None:
+            self.eij = np.array(eij, order="F")
+        else:
+            self.eij = np.zeros((nc, nc), order="F")
+
+        self.id = yaeos_c.uniquac(
+            qs, rs, self.aij, self.bij, self.cij, self.dij, self.eij
+        )

yaeos/models/groups.py

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+"""Handling groups for Group Contribution Models."""
+
+from typing import List
+
+import numpy as np
+
+
+def groups_from_dicts(molecules: List[dict]):
+    """Convert list of dicts with groups and their to C-API format.
+
+    Convert list of dicts with groups and their amounts to the format required
+    by the C-API.
+
+    Parameters
+    ----------
+    molecules : list of dict
+
+    Returns
+    -------
+    number_of_groups : list of int
+        Number of groups for each molecule.
+    groups_ids : np.ndarray
+        Groups ids for each molecule.
+    groups_ammounts : np.ndarray
+        Groups amounts for each molecule.
+    """
+    nc = len(molecules)
+    max_ng = max([len(groups) for groups in molecules])
+
+    # The C-API expects two 2D arrays with the groups and their amounts
+    # for each molecule. Each row in the arrays corresponds to a molecule
+    # and the columns to the groups. The arrays are padded with zeros.
+    groups_ids = np.zeros((nc, max_ng), dtype=np.int32, order="F")
+    groups_ammounts = np.zeros((nc, max_ng), dtype=np.int32, order="F")
+
+    # Construction of the arrays from the input dictionary
+    number_of_groups = []
+    for i, molecule_groups in enumerate(molecules):
+        ids = []
+        ammount = []
+        for group_id, group_count in molecule_groups.items():
+            ids.append(int(group_id))
+            ammount.append(int(group_count))
+
+        number_of_groups.append(len(ids))
+        groups_ids[i, : len(ids)] = ids
+        groups_ammounts[i, : len(ids)] = ammount
+
+    return number_of_groups, groups_ids, groups_ammounts

yaeos/models/residual_helmholtz/__init__.py

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+"""Residual Helmholtz energy models module.
+
+Yaeos Residual Helmholtz module. This module provides the following submodules:
+
+- residual_helmholtz: Residual Helmholtz energy models
+    - Cubic EoS:
+        - PengRobinson76: Peng-Robinson model (1976)
+        - PengRobinson78: Peng-Robinson model (1978)
+        - SoaveRedlichKwong: Soave-Redlich-Kwong model
+        - RKPR: RKPR model
+        - PSRK: Predictive-Soave-Redlich-Kwong model
+    - Mixing rules: mixing rules for cubic EoS
+        - QMR: cuadratic mixing rule
+        - HV: Huron-Vidal mixing rule
+        - MHV: Michelsen's modified Huron-Vidal mixing rule
+"""
+
+from . import cubic_eos
+from . import multifluid
+
+__all__ = ["cubic_eos", "multifluid"]

yaeos/models/residual_helmholtz/cubic_eos/__init__.py

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+"""Cubic EoS module.
+
+Implemented models:
+
+- Cubic EoS:
+    - PengRobinson76: Peng-Robinson model (1976)
+    - PengRobinson78: Peng-Robinson model (1978)
+    - SoaveRedlichKwong: Soave-Redlich-Kwong model
+    - RKPR: RKPR model
+- Mixing rules: mixing rules for cubic EoS
+    - QMR: cuadratic mixing rule
+    - MHV: modified Huron-Vidal mixing rule
+"""
+
+from .cubic_eos import (
+    CubicEoS,
+    PSRK,
+    PengRobinson76,
+    PengRobinson78,
+    RKPR,
+    SoaveRedlichKwong,
+)
+from .mixing_rules import CubicMixRule, HV, MHV, QMR, QMRTD
+
+
+__all__ = [
+    "CubicEoS",
+    "PengRobinson76",
+    "PengRobinson78",
+    "SoaveRedlichKwong",
+    "RKPR",
+    "PSRK",
+    "CubicMixRule",
+    "QMR",
+    "QMRTD",
+    "MHV",
+    "HV",
+]