a 7b@s`ddlmZddlTddlZddlmZmZddlm Z ddl m Z e j Z Gdd d e j ZdS) )print_function)*N)platformexit)path)thermocsTeZdZdZfddZdddZddZd d Zdd dZddZ ddZ Z S)ljs_bhz Interface to LJS-BH cstt|t|j|dd|_t|j|dd|_t|j|dd|_t|j|dd|_ t|j|dd|_ t|j|dd|_ d S) z= Initialize cubic specific function pointers Z lj_splinedZljs_bh_model_controlZ eoslibinitZinit_ljsZljs_bh_get_pure_paramsZljs_bh_set_pure_paramsZcalc_ai_reduced_ljs_exZ ljs_bh_get_bh_diameter_div_sigmaN) superr __init__getattrtpZget_export_names_ljs_bh_model_controls_eoslibinit_init_ljs_bhs_ljs_bh_get_pure_paramss_ljs_bh_set_pure_paramss_calc_ai_reduced_ljs_ex"s_ljs_bh_get_bh_diameter_div_sigma)self __class__\/Users/vegardjervell/Documents/master/model/venv/lib/python3.9/site-packages/pyctp/ljs_bh.pyr szljs_bh.__init__DefaultcCsr|d}t|d}tt|}t|d}tt|}ttttg|j_d|j_|||||d|_dS)zInitialize Lennard-Jomes splined model based on Barker-Henderson perturbation theory Args: parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". ZBHasciiNr) activatec_char_pencode c_len_typelenrargtypesrestypeZnc)rZparameter_referencemodelZmodel_string_cZmodel_string_lenZ ref_string_cZref_string_lenrrrinit,s$  z ljs_bh.initcCsT|td}td}ttttg|j_d|j_|t|t||j|jfS)zGet particle size and well depth Returns: sigma (float): Particle diameter (m) eps_depth_divk (float): Well depth divided by Boltzmann constant (K) N)rc_doublePOINTERrr r!byrefvalue)rsigma_ceps_depth_divk_crrr get_sigma_epsHs zljs_bh.get_sigma_epscCsL|t|}t|}ttttg|j_d|j_|t|t|dS)zSet particle size and well depth Args: sigma (float): Particle diameter (m) eps_depth_divk (float): Well depth divided by Boltzmann constant (K) N)rr%r&rr r!r')rsigmaZeps_depth_divkr)r*rrr set_sigma_eps[s zljs_bh.set_sigma_epsFTc Cs|t|}t|}t|} t|} t|} t|} ttttttttttttg|j_d|j_|t|t|t| t| t| t| dS)aModel control. Enable/disable model terms. Args: use_Lafitte_a3 (bool): Enable/disable use of Lafitte model for a3 dispersion term. Defaults to False. enable_chi_correction (bool): Enable/disable use of chi correction for a2 dispersion 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. N)rc_intr&rr r!r') rZuse_Lafitte_a3Zenable_chi_correctionZ enable_hsZ enable_a1Z enable_a2Z enable_a3Zuse_Lafitte_a3_cZenable_chi_correction_cZ enable_hs_cZ enable_a1_cZ enable_a2_cZ enable_a3_crrr model_controlqs, zljs_bh.model_controlcCst|}t|}td}td}td}ttttttttttg|j_d|j_|t|t|t|t|t||j|j|jfS)akGet 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 cube. r$N)r%r&rr r!r'r()rT_starZrho_starZT_cZ rho_star_cZa1_cZa2_cZa3_crrr get_pert_as& zljs_bh.get_pert_acCsFt|}td}ttttg|j_d|j_|t|t||jS)zGet Barker-Henderson diameter. Args: T_star (float): Reduced temperature (-). Returns: d_bh (float): Barker-Henderson diameter divided by sigma (-). r$N)r%r&rr r!r'r()rr0ZT_star_cZd_bh_crrrget_bh_diameter_div_sigmas  z ljs_bh.get_bh_diameter_div_sigma)r)FTTTTT) __name__ __module__ __qualname____doc__r r#r+r-r/r1r2 __classcell__rrrrr s   ,&r ) __future__rctypesZnumpynpsysrrosrrrZ thermopackr rrrrs