#TODO: Convert units properly (nm -> A) #TODO: Implement constraints from bumps.names import * from sasmodels import core, bumps_model HAS_CONVERTER = True try: from sas.sascalc.data_util.nxsunit import Converter except ImportError: HAS_CONVERTER = False def sesans_fit(file, model_name, initial_vals={}, custom_params={}, param_range=[]): """ @param file: SESANS file location @param model_name: model name string - 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]} @return: FitProblem for Bumps usage """ try: from sas.sascalc.dataloader.loader import Loader loader = Loader() data = loader.load(file) if data is None: raise IOError("Could not load file %r"%(file)) if HAS_CONVERTER == True: default_unit = "A" data_conv_q = Converter(data._xunit) data.x = data_conv_q(data.x, units=default_unit) data._xunit = default_unit except: # 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() data = SESANSData1D() radius = 1000 data.Rmax = 3*radius # [A] kernel = core.load_model(model_name) model = bumps_model.Model(kernel) # Load custom parameters, initial values and parameter constraints for k, v in custom_params.items(): setattr(model, k, v) model._parameter_names.append(k) for k, v in initial_vals.items(): param = model.parameters().get(k) setattr(param, "value", v) for k, v in param_range.items(): param = model.parameters().get(k) if param is not None: setattr(param.bounds, "limits", v) if False: # have sans data 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