# 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 from abc import abstractmethod c_len_type = thermo.c_len_type class ljs_wca_base(thermo.thermopack): """ Interface to LJS-WCA """ def __init__(self): """ Initialize wca specific function pointers """ # Load dll/so super(ljs_wca_base, self).__init__() # Init methods self.s_eoslibinit_init_ljs = getattr(self.tp, self.get_export_name("eoslibinit", "init_ljs")) self.s_ljs_wca_get_pure_params = getattr(self.tp, self.get_export_name("lj_splined", "ljs_wca_get_pure_params")) self.s_ljs_wca_set_pure_params = getattr(self.tp, self.get_export_name("lj_splined", "ljs_wca_set_pure_params")) @abstractmethod def init(self, parameter_reference="Default"): pass @abstractmethod def model_control(self): pass def _base_init(self, model, parameter_reference="Default"): """Initialize Lennard-Jomes splined model based on Weeks-Chandler-Anderson perturbation theory Args: model (str, optional): Which model to use?. ("WCA", "UV", UF) parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". """ self.activate() model_string_c = c_char_p(model.encode('ascii')) model_string_len = c_len_type(len(model)) ref_string_c = c_char_p(parameter_reference.encode('ascii')) ref_string_len = c_len_type(len(parameter_reference)) self.s_eoslibinit_init_ljs.argtypes = [c_char_p, c_char_p, c_len_type, c_len_type] self.s_eoslibinit_init_ljs.restype = None self.s_eoslibinit_init_ljs(model_string_c, ref_string_c, model_string_len, ref_string_len) self.nc = 1 def get_sigma_eps(self): """Get particle size and well depth Returns: sigma (float): Particle diameter (m) eps_depth_divk (float): Well depth divided by Boltzmann constant (K) """ self.activate() sigma_c = c_double(0.0) eps_depth_divk_c = c_double(0.0) self.s_ljs_wca_get_pure_params.argtypes = [POINTER(c_double), POINTER(c_double)] self.s_ljs_wca_get_pure_params.restype = None self.s_ljs_wca_get_pure_params(byref(sigma_c), byref(eps_depth_divk_c)) return sigma_c.value, eps_depth_divk_c.value def set_sigma_eps(self, sigma, eps_depth_divk): """Set particle size and well depth Args: sigma (float): Particle diameter (m) eps_depth_divk (float): Well depth divided by Boltzmann constant (K) """ self.activate() sigma_c = c_double(sigma) eps_depth_divk_c = c_double(eps_depth_divk) self.s_ljs_wca_set_pure_params.argtypes = [POINTER(c_double), POINTER(c_double)] self.s_ljs_wca_set_pure_params.restype = None self.s_ljs_wca_set_pure_params(byref(sigma_c), byref(eps_depth_divk_c)) class ljs_wca(ljs_wca_base): """ Interface to LJS-WCA """ def __init__(self): """ Initialize wca specific function pointers """ # Load dll/so super(ljs_wca, self).__init__() # Options methods self.s_ljs_wca_model_control = getattr(self.tp, self.get_export_name("lj_splined", "ljs_wca_model_control")) # LJS-WCA specific methods self.s_calc_ai_reduced_ljs_wca = getattr(self.tp, self.get_export_name("lj_splined", "calc_ljs_wca_ai_tr")) ################################# # Init ################################# def init(self, parameter_reference="Default"): """Initialize Lennard-Jomes splined model based on Weeks-Chandler-Anderson perturbation theory Args: parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". """ self._base_init(model="WCA",parameter_reference=parameter_reference) ################################# # Model options ################################# def model_control(self, enable_cavity=True, enable_hs=True, enable_a1=True, enable_a2=True, enable_a3=True, enable_a4=True): """Model control. Enable/disable model terms. Args: enable_cavity (bool): Enable/disable use of cavity term. Defaults to True. enable_hs (bool): Enable/disable hard-sphere term. Defaults to True. enable_a1 (bool): Enable/disable use of a1 dispersion term. Defaults to True. enable_a2 (bool): Enable/disable use of a2 dispersion term. Defaults to True. enable_a3 (bool): Enable/disable use of a3 dispersion term. Defaults to True. enable_a4 (bool): Enable/disable use of a3 dispersion term. Defaults to True. """ self.activate() enable_cavity_c = c_int(enable_cavity) enable_hs_c = c_int(enable_hs) enable_a1_c = c_int(enable_a1) enable_a2_c = c_int(enable_a2) enable_a3_c = c_int(enable_a3) enable_a4_c = c_int(enable_a4) self.s_ljs_wca_model_control.argtypes = [POINTER(c_int), POINTER(c_int), POINTER(c_int), POINTER(c_int), POINTER(c_int), POINTER(c_int)] self.s_ljs_wca_model_control.restype = None self.s_ljs_wca_model_control(byref(enable_cavity_c), byref(enable_hs_c), byref(enable_a1_c), byref(enable_a2_c), byref(enable_a3_c), byref(enable_a4_c)) ################################# # LJS-WCA specific methods ################################# def get_pert_a(self, T_star, rho_star): """Get perturbation terms. Args: T_star (float): Reduced temperature. rho_star (float): Reduced density. Returns: a1 (float): a1 dispersion term divided by epsilon. a2 (float): a2 dispersion term divided by epsilon squared. a3 (float): a3 dispersion term divided by epsilon cubed. a4 (float): a4 dispersion term divided by epsilon to the forth power . """ T_c = c_double(T_star) rho_star_c = c_double(rho_star) self.s_calc_ai_reduced_ljs_wca.argtypes = [POINTER(c_int), POINTER(c_double), POINTER(c_double), POINTER(c_double)] self.s_calc_ai_reduced_ljs_wca.restype = None ai = [] for i in range(4): i_c = c_int(i+1) ai_c = c_double(0.0) self.s_calc_ai_reduced_ljs_wca(byref(i_c), byref(T_c), byref(rho_star_c), byref(ai_c)) ai.append(ai_c.value) return ai class ljs_uv(ljs_wca_base): """ Interface to LJS-UV """ def __init__(self): """ Initialize UV specific function pointers """ # Load dll/so super(ljs_uv, self).__init__() # Options methods self.s_ljs_uv_model_control = getattr(self.tp, self.get_export_name("lj_splined", "ljs_uv_model_control")) ################################# # Init ################################# def init(self, parameter_reference="Default"): """Initialize Lennard-Jomes splined model based on Weeks-Chandler-Anderson perturbation theory Args: parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". """ self._base_init(model="UV",parameter_reference=parameter_reference) ################################# # Model options ################################# def model_control(self, use_temperature_dependent_u_fraction=False): """Model control. Enable/disable model terms. Args: use_temperature_dependent_u_fraction (bool): Enable/disable use of temperature dependent u-fraction. """ self.activate() use_temperature_dependent_u_fraction_c = c_int(use_temperature_dependent_u_fraction) self.s_ljs_uv_model_control.argtypes = [POINTER(c_int)] self.s_ljs_uv_model_control.restype = None self.s_ljs_uv_model_control(byref(use_temperature_dependent_u_fraction_c))