""" Product model ------------- The product model multiplies the structure factor by the form factor, modulated by the effective radius of the form. The resulting model has a attributes of both the model description (with parameters, etc.) and the module evaluator (with call, release, etc.). To use it, first load form factor P and structure factor S, then create *ProductModel(P, S)*. """ import numpy as np # type: ignore from .details import dispersion_mesh from .modelinfo import suffix_parameter, ParameterTable, ModelInfo from .kernel import KernelModel, Kernel try: from typing import Tuple from .modelinfo import ParameterSet from .details import CallDetails except ImportError: pass # TODO: make estimates available to constraints #ESTIMATED_PARAMETERS = [ # ["est_effect_radius", "A", 0.0, [0, np.inf], "", "Estimated effective radius"], # ["est_volume_ratio", "", 1.0, [0, np.inf], "", "Estimated volume ratio"], #] # TODO: core_shell_sphere model has suppressed the volume ratio calculation # revert it after making VR and ER available at run time as constraints. def make_product_info(p_info, s_info): # type: (ModelInfo, ModelInfo) -> ModelInfo """ Create info block for product model. """ p_id, p_name, p_pars = p_info.id, p_info.name, p_info.parameters s_id, s_name, s_pars = s_info.id, s_info.name, s_info.parameters p_set = set(p.id for p in p_pars.call_parameters) s_set = set(p.id for p in s_pars.call_parameters) if p_set & s_set: # there is some overlap between the parameter names; tag the # overlapping S parameters with name_S s_list = [(suffix_parameter(par, "_S") if par.id in p_set else par) for par in s_pars.kernel_parameters] combined_pars = p_pars.kernel_parameters + s_list else: combined_pars = p_pars.kernel_parameters + s_pars.kernel_parameters parameters = ParameterTable(combined_pars) model_info = ModelInfo() model_info.id = '*'.join((p_id, s_id)) model_info.name = ' X '.join((p_name, s_name)) model_info.filename = None model_info.title = 'Product of %s and %s'%(p_name, s_name) model_info.description = model_info.title model_info.docs = model_info.title model_info.category = "custom" model_info.parameters = parameters #model_info.single = p_info.single and s_info.single model_info.structure_factor = False model_info.variant_info = None #model_info.tests = [] #model_info.source = [] # Iq, Iqxy, form_volume, ER, VR and sesans model_info.composition = ('product', [p_info, s_info]) return model_info class ProductModel(KernelModel): def __init__(self, model_info, P, S): # type: (ModelInfo, KernelModel, KernelModel) -> None self.info = model_info self.P = P self.S = S def __call__(self, q_vectors): # type: (List[np.ndarray]) -> Kernel # Note: may be sending the q_vectors to the GPU twice even though they # are only needed once. It would mess up modularity quite a bit to # handle this optimally, especially since there are many cases where # separate q vectors are needed (e.g., form in python and structure # in opencl; or both in opencl, but one in single precision and the # other in double precision). p_kernel = self.P.make_kernel(q_vectors) s_kernel = self.S.make_kernel(q_vectors) return ProductKernel(self.info, p_kernel, s_kernel) def release(self): # type: (None) -> None """ Free resources associated with the model. """ self.P.release() self.S.release() class ProductKernel(Kernel): def __init__(self, model_info, p_kernel, s_kernel): # type: (ModelInfo, Kernel, Kernel) -> None self.info = model_info self.p_kernel = p_kernel self.s_kernel = s_kernel def __call__(self, details, weights, values, cutoff): # type: (CallDetails, np.ndarray, np.ndarray, float) -> np.ndarray effect_radius, vol_ratio = call_ER_VR(self.p_kernel.info, vol_pars) p_details, s_details = details.parts p_res = self.p_kernel(p_details, weights, values, cutoff) s_res = self.s_kernel(s_details, weights, values, cutoff) #print s_fixed, s_pd, p_fixed, p_pd return values[0]*(p_res*s_res) + values[1] def release(self): # type: () -> None self.p_kernel.release() self.s_kernel.release() def call_ER_VR(model_info, pars): """ Return effect radius and volume ratio for the model. """ if model_info.ER is None and model_info.VR is None: return 1.0, 1.0 value, weight = _vol_pars(model_info, pars) if model_info.ER is not None: individual_radii = model_info.ER(*value) effect_radius = np.sum(weight*individual_radii) / np.sum(weight) else: effect_radius = 1.0 if model_info.VR is not None: whole, part = model_info.VR(*value) volume_ratio = np.sum(weight*part)/np.sum(weight*whole) else: volume_ratio = 1.0 return effect_radius, volume_ratio def _vol_pars(model_info, pars): # type: (ModelInfo, ParameterSet) -> Tuple[np.ndarray, np.ndarray] vol_pars = [get_weights(p, pars) for p in model_info.parameters.call_parameters if p.type == 'volume'] value, weight = dispersion_mesh(model_info, vol_pars) return value, weight