import logging from bumps.names import * from sasmodels import core, bumps_model, sesans from sas.sascalc.dataloader.loader import Loader def get_bumps_model(model_name): kernel = core.load_model(model_name) model = bumps_model.Model(kernel) return model def sesans_fit(file, model, initial_vals={}, custom_params={}, param_range=[], acceptance_angle=None): """ @param file: SESANS file location @param model: Bumps model object or model name - can be model, model_1 * model_2, and/or model_1 + model_2 @param initial_vals: dictionary of {param_name : initial_value} @param custom_params: dictionary of {custom_parameter_name : Parameter() object} @param param_range: dictionary of {parameter_name : [minimum, maximum]} @param constraints: dictionary of {parameter_name : constraint} @return: FitProblem for Bumps usage """ logging.basicConfig() initial_vals['background'] = 0.0 try: loader = Loader() data = loader.load(file)[0] if data is None: raise IOError("Could not load file %r"%(file)) except Exception: raise # If no loadable data file, generate random data SElength = np.linspace(0, 2400, 61) # [A] data = np.ones_like(SElength) err_data = np.ones_like(SElength)*0.03 class Sample: zacceptance = 0.1 # [A^-1] thickness = 0.2 # [cm] class SESANSData1D: #q_zmax = 0.23 # [A^-1] lam = 0.2 # [nm] x = SElength y = data dy = err_data sample = Sample() has_no_finite_acceptance = acceptance_angle is not None data = SESANSData1D() data.acceptance_angle = acceptance_angle data.has_no_finite_acceptance = acceptance_angle is not None radius = initial_vals.get("radius", 1000) data.Rmax = 30*radius # [A] if isinstance(model, str): model = get_bumps_model(model) # Load custom parameters, initial values and parameter ranges pars = model.parameters().copy() pars.update(custom_params) for k, v in custom_params.items(): if k not in pars: par_error("Can't set parameter %r in model"%k, pars) setattr(model, k, v) model._parameter_names.append(k) for k, v in initial_vals.items(): if k not in pars: par_error("Can't get parameter %r from model"%k, pars) param = pars[k] param.value = v for k, v in param_range.items(): if k not in pars: par_error("Can't set range on parameter %r in model"%k, pars) param = pars[k] param.range(*v) if False: # for future implementation M_sesans = bumps_model.Experiment(data=data, model=model) M_sans = bumps_model.Experiment(data=sans_data, model=model) problem = FitProblem([M_sesans, M_sans]) else: M_sesans = bumps_model.Experiment(data=data, model=model) problem = FitProblem(M_sesans) return problem def par_error(msg, pars): raise ValueError(msg+"\nAvailable parameters: %s"%", ".join(sorted(pars.keys())))