# Support for python2 from __future__ import print_function # Import ctypes from ctypes import * # Importing Numpy (math, arrays, etc...) import numpy as np # Import platform to detect OS from sys import platform, exit # Import os utils from os import path # Import thermo from . import thermo c_len_type = thermo.c_len_type class cubic(thermo.thermopack): """ Interface to cubic """ def __init__(self): """ Initialize cubic specific function pointers """ # Load dll/so super(cubic, self).__init__() # Init methods self.eoslibinit_init_cubic = getattr(self.tp, self.get_export_name("eoslibinit", "init_cubic")) # Tuning methods self.s_get_kij = getattr(self.tp, self.get_export_name("", "thermopack_getkij")) self.s_set_kij = getattr(self.tp, self.get_export_name("", "thermopack_setkijandji")) self.s_get_hv_param = getattr(self.tp, self.get_export_name("", "thermopack_gethvparam")) self.s_set_hv_param = getattr(self.tp, self.get_export_name("", "thermopack_sethvparam")) self.s_get_ws_param = getattr(self.tp, self.get_export_name("", "thermopack_getwsparam")) self.s_set_ws_param = getattr(self.tp, self.get_export_name("", "thermopack_setwsparam")) self.s_get_ci = getattr(self.tp, self.get_export_name("", "thermopack_get_volume_shift_parameters")) self.s_set_ci = getattr(self.tp, self.get_export_name("", "thermopack_set_volume_shift_parameters")) ################################# # Init ################################# def init(self, comps, eos, mixing="vdW", alpha="Classic", parameter_reference="Default", volume_shift=False): """Initialize cubic model in thermopack Args: comps (str): Comma separated list of component names eos (str): Equation of state (SRK, PR, ...) mixing (str, optional): Mixture model. Defaults to "vdW". alpha (str, optional): Alpha model. Defaults to "Classic". parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". """ self.activate() eos_c = c_char_p(eos.encode('ascii')) eos_len = c_len_type(len(eos)) mixing_c = c_char_p(mixing.encode('ascii')) mixing_len = c_len_type(len(mixing)) alpha_c = c_char_p(alpha.encode('ascii')) alpha_len = c_len_type(len(alpha)) comp_string_c = c_char_p(comps.encode('ascii')) comp_string_len = c_len_type(len(comps)) ref_string_c = c_char_p(parameter_reference.encode('ascii')) ref_string_len = c_len_type(len(parameter_reference)) if volume_shift: vol_shift_c = c_int(1) else: vol_shift_c = c_int(0) self.eoslibinit_init_cubic.argtypes = [c_char_p, c_char_p, c_char_p, c_char_p, c_char_p, POINTER (c_int), c_len_type, c_len_type, c_len_type, c_len_type, c_len_type] self.eoslibinit_init_cubic.restype = None self.eoslibinit_init_cubic(comp_string_c, eos_c, mixing_c, alpha_c, ref_string_c, byref(vol_shift_c), comp_string_len, eos_len, mixing_len, alpha_len, ref_string_len) self.nc = max(len(comps.split(" ")),len(comps.split(","))) def get_kij(self, c1, c2): """Get attractive energy interaction parameter Args: c1 (int): Component one c2 (int): Component two Returns: kij (float): i-j interaction parameter """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) kij_c = c_double(0.0) self.s_get_kij.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_double)] self.s_get_kij.restype = None self.s_get_kij(byref(c1_c), byref(c2_c), byref(kij_c)) return kij_c.value def set_kij(self, c1, c2, kij): """Set attractive energy interaction parameter Args: c1 (int): Component one c2 (int): Component two kij (float): i-j interaction parameter """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) kij_c = c_double(kij) self.s_set_kij.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_double)] self.s_set_kij.restype = None self.s_set_kij(byref(c1_c), byref(c2_c), byref(kij_c)) def get_lij(self, c1, c2): """Get co-volume interaction Args: c1 (int): Component one c2 (int): Component two Returns: lij (float): i-j interaction parameter """ return 1.0 def set_lij(self, c1, c2, lij): """Set co-volume interaction Args: c1 (int): Component one c2 (int): Component two lij ([type]): [description] """ print("Setting lij") def get_hv_param(self, c1, c2): """Get Huron-Vidal parameters Args: c1 (int): Component one c2 (int): Component two Returns: alpha_ij (float): alpha param i-j alpha_ji (float): alpha param j-i a_ij (float): a param i-j a_ji (float): a param j-i b_ij (float): b param i-j b_ji (float): b param j-i c_ij (float): c param i-j c_ji (float): c param j-i """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) alpha_ij_c = c_double(0.0) alpha_ji_c = c_double(0.0) a_ij_c = c_double(0.0) a_ji_c = c_double(0.0) b_ij_c = c_double(0.0) b_ji_c = c_double(0.0) c_ij_c = c_double(0.0) c_ji_c = c_double(0.0) self.s_get_hv_param.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double)] self.s_get_hv_param.restype = None self.s_get_hv_param(byref(c1_c), byref(c2_c), byref(alpha_ij_c), byref(alpha_ji_c), byref(a_ij_c), byref(a_ji_c), byref(b_ij_c), byref(b_ji_c), byref(c_ij_c), byref(c_ji_c)) return alpha_ij_c.value, alpha_ji_c.value, a_ij_c.value, a_ji_c.value, b_ij_c.value, b_ji_c.value, c_ij_c.value, c_ji_c.value def set_hv_param(self, c1, c2, alpha_ij, alpha_ji, a_ij, a_ji, b_ij, b_ji, c_ij, c_ji): """Set Huron-Vidal parameters Args: c1 (int): Component one c2 (int): Component two alpha_ij (float): alpha param i-j alpha_ji (float): alpha param j-i a_ij (float): a param i-j a_ji (float): a param j-i b_ij (float): b param i-j b_ji (float): b param j-i c_ij (float): c param i-j c_ji (float): c param j-i """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) alpha_ij_c = c_double(alpha_ij) alpha_ji_c = c_double(alpha_ji) a_ij_c = c_double(a_ij) a_ji_c = c_double(a_ji) b_ij_c = c_double(b_ij) b_ji_c = c_double(b_ji) c_ij_c = c_double(c_ij) c_ji_c = c_double(c_ji) self.s_set_hv_param.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double)] self.s_set_hv_param.restype = None self.s_set_hv_param(byref(c1_c), byref(c2_c), byref(alpha_ij_c), byref(alpha_ji_c), byref(a_ij_c), byref(a_ji_c), byref(b_ij_c), byref(b_ji_c), byref(c_ij_c), byref(c_ji_c)) def get_ws_param(self, c1, c2): """Get Wong-Sandler parameters Args: c1 (int): Component one c2 (int): Component two Returns: alpha_ij (float): alpha param i-j alpha_ji (float): alpha param j-i k_ij (float): k param i-j k_ji (float): k param j-i tau_ij (float): tau param i-j tau_ji (float): tau param j-i """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) alpha_ij_c = c_double(0.0) alpha_ji_c = c_double(0.0) k_ij_c = c_double(0.0) k_ji_c = c_double(0.0) tau_ij_c = c_double(0.0) tau_ji_c = c_double(0.0) self.s_get_ws_param.argtypes = [POINTER(c_int), POINTER(c_int)] self.s_get_ws_param.restype = None self.s_get_ws_param(byref(c1_c), byref(c2_c), byref(alpha_ij_c), byref(alpha_ji_c), byref(k_ij_c), byref(k_ji_c), byref(tau_ij_c), byref(tau_ji_c)) return alpha_ij_c.value, alpha_ji_c.value, k_ij_c.value, k_ji_c.value, tau_ij_c.value, tau_ji_c.value def set_ws_param(self, c1, c2, alpha_ij, alpha_ji, k_ij, k_ji, tau_ij, tau_ji): """Set Wong-Sandler parameters Args: c1 (int): Component one c2 (int): Component two alpha_ij (float): alpha param i-j alpha_ji (float): alpha param j-i k_ij (float): k param i-j k_ji (float): k param j-i tau_ij (float): tau param i-j tau_ji (float): tau param j-i """ self.activate() c1_c = c_int(c1) c2_c = c_int(c2) alpha_ij_c = c_double(alpha_ij) alpha_ji_c = c_double(alpha_ji) k_ij_c = c_double(k_ij) k_ji_c = c_double(k_ji) tau_ij_c = c_double(tau_ij) tau_ji_c = c_double(tau_ji) self.s_set_ws_param.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_double)] self.s_set_ws_param.restype = None self.s_set_ws_param(byref(c1_c), byref(c2_c), byref(alpha_ij_c), byref(alpha_ji_c), byref(k_ij_c), byref(k_ji_c), byref(tau_ij_c), byref(tau_ji_c)) def get_ci(self, cidx): """Get volume correction parameters Args: cidx (int): Component index Returns: ciA (float): Volume shift param of component cidx (m3/mol) ciB (float): Volume shift param of component cidx (m3/mol/K) ciC (float): Volume shift param of component cidx (m3/mol/K^2) ci_type (int): Volume shift type (CONSTANT=1, LINEAR=2, QUADRATIC=3) """ cidx_c = c_int(cidx) ciA_c = c_double(0.0) ciB_c = c_double(0.0) ciC_c = c_double(0.0) ci_type_c = c_int(0) self.s_get_ci.argtypes = [POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_int)] self.s_get_ci.restype = None self.s_get_ci(byref(cidx_c), byref(ciA_c), byref(ciB_c), byref(ciC_c), byref(ci_type_c)) return ciA_c.value, ciB_c.value, ciC_c.value, ci_type_c.value def set_ci(self, cidx, ciA, ciB=0.0, ciC=0.0, ci_type=1): """Set volume correction parametrs Args: cidx (int): Component index ciA (float): Volume shift param of component cidx (m3/mol) ciB (float): Volume shift param of component cidx (m3/mol/K) ciC (float): Volume shift param of component cidx (m3/mol/K^2) ci_type (int): Volume shift type (CONSTANT=1, LINEAR=2, QUADRATIC=3) """ cidx_c = c_int(cidx) ciA_c = c_double(ciA) ciB_c = c_double(ciB) ciC_c = c_double(ciC) ci_type_c = c_int(ci_type) self.s_set_ci.argtypes = [POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double), POINTER(c_int)] self.s_set_ci.restype = None self.s_set_ci(byref(cidx_c), byref(ciA_c), byref(ciB_c), byref(ciC_c), byref(ci_type_c))