a 7b}%@sddlmZddlTddlZddlmZmZddlm Z ddl m Z ddl m Z e jZGd d d e jZGd d d eZGd ddeZdS))print_function)*N)platformexit)path)thermo)abstractmethodcsTeZdZdZfddZedddZeddZdd d Zd d Z d dZ Z S) ljs_wca_base Interface to LJS-WCA csTtt|t|j|dd|_t|j|dd|_t|j|dd|_dS); Initialize wca specific function pointers Z eoslibinitZinit_ljs lj_splinedZljs_wca_get_pure_paramsZljs_wca_set_pure_paramsN) superr __init__getattrtpget_export_names_eoslibinit_init_ljss_ljs_wca_get_pure_paramss_ljs_wca_set_pure_paramsself __class__]/Users/vegardjervell/Documents/master/model/venv/lib/python3.9/site-packages/pyctp/ljs_wca.pyrszljs_wca_base.__init__DefaultcCsdSNrrparameter_referencerrrinit"szljs_wca_base.initcCsdSrrrrrr model_control&szljs_wca_base.model_controlcCsn|t|d}tt|}t|d}tt|}ttttg|j_d|j_|||||d|_dS)aInitialize 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". asciiNr) activatec_char_pencode c_len_typelenrargtypesrestypeZnc)rmodelrZmodel_string_cZmodel_string_lenZ ref_string_cZref_string_lenrrr _base_init*s"  zljs_wca_base._base_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)r#c_doublePOINTERrr(r)byrefvalue)rsigma_ceps_depth_divk_crrr get_sigma_epsFs zljs_wca_base.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)r#r-r.rr(r)r/)rsigmaZeps_depth_divkr1r2rrr set_sigma_epsYs zljs_wca_base.set_sigma_eps)r)r) __name__ __module__ __qualname____doc__rr r r!r+r3r5 __classcell__rrrrr s    r cs<eZdZdZfddZd ddZd dd Zd d ZZS)ljs_wcar cs>tt|t|j|dd|_t|j|dd|_dS)r r Zljs_wca_model_controlZcalc_ljs_wca_ai_trN)rr;rrrrs_ljs_wca_model_controls_calc_ai_reduced_ljs_wcarrrrrpszljs_wca.__init__rcCs|jd|ddS)Initialize Lennard-Jomes splined model based on Weeks-Chandler-Anderson perturbation theory Args: parameter_reference (str, optional): Which parameters to use?. Defaults to "Default". ZWCAr*rNr+rrrrr sz ljs_wca.initTc Cs|t|}t|}t|} t|} t|} t|} ttttttttttttg|j_d|j_|t|t|t| t| t| t| dS)aRModel 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. N)r#c_intr.r<r(r)r/) rZ enable_cavityZ enable_hsZ enable_a1Z enable_a2Z enable_a3Z enable_a4Zenable_cavity_cZ enable_hs_cZ enable_a1_cZ enable_a2_cZ enable_a3_cZ enable_a4_crrrr!s, zljs_wca.model_controlc Cst|}t|}ttttttttg|j_d|j_g}tdD]D}t|d}td}|t|t|t|t|||j qD|S)aGet 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 . Nrr,) r-r.rAr=r(r)ranger/appendr0) rZT_starZrho_starZT_cZ rho_star_cZaiii_cZai_crrr get_pert_as&   zljs_wca.get_pert_a)r)TTTTTT) r6r7r8r9rr r!rGr:rrrrr;ls   ,r;cs4eZdZdZfddZd ddZd dd ZZS) ljs_uvz Interface to LJS-UV cs(tt|t|j|dd|_dS)z: Initialize UV specific function pointers r Zljs_uv_model_controlN)rrHrrrrs_ljs_uv_model_controlrrrrrszljs_uv.__init__rcCs|jd|ddS)r>ZUVr?Nr@rrrrr sz ljs_uv.initFcCs8|t|}ttg|j_d|j_|t|dS)zModel control. Enable/disable model terms. Args: use_temperature_dependent_u_fraction (bool): Enable/disable use of temperature dependent u-fraction. N)r#rAr.rIr(r)r/)rZ$use_temperature_dependent_u_fractionZ&use_temperature_dependent_u_fraction_crrrr!s zljs_uv.model_control)r)F)r6r7r8r9rr r!r:rrrrrHs   rH) __future__rctypesZnumpynpsysrrosrrabcr r&Z thermopackr r;rHrrrrs    Zr