Changeset c1799d3 in sasmodels for sasmodels/direct_model.py


Ignore:
Timestamp:
Nov 9, 2018 12:16:05 PM (5 years ago)
Author:
Paul Kienzle <pkienzle@…>
Branches:
master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
Children:
c11d09f
Parents:
17695aa (diff), cf3d0ce (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'beta_approx' into ticket-1157

File:
1 edited

Legend:

Unmodified
Added
Removed

  • sasmodels/direct_model.py

    rb6d1d52 rc1799d3  
    3131from . import resolution2d 
    3232from .details import make_kernel_args, dispersion_mesh 
     33from .modelinfo import DEFAULT_BACKGROUND 
     34from .product import RADIUS_MODE_ID 
    3335 
    3436# pylint: disable=unused-import 
    … …  
    6365    return calculator(call_details, values, cutoff, is_magnetic) 
    6466 
    65 def call_ER(model_info, pars): 
    66     # type: (ModelInfo, ParameterSet) -> float 
    67     """ 
    68     Call the model ER function using *values*. 
    69  
    70     *model_info* is either *model.info* if you have a loaded model, 
    71     or *kernel.info* if you have a model kernel prepared for evaluation. 
    72     """ 
    73     if model_info.ER is None: 
    74         return 1.0 
    75     elif not model_info.parameters.form_volume_parameters: 
    76         # handle the case where ER is provided but model is not polydisperse 
    77         return model_info.ER() 
    78     else: 
    79         value, weight = _vol_pars(model_info, pars) 
    80         individual_radii = model_info.ER(*value) 
    81         return np.sum(weight*individual_radii) / np.sum(weight) 
    82  
    83  
    84 def call_VR(model_info, pars): 
    85     # type: (ModelInfo, ParameterSet) -> float 
    86     """ 
    87     Call the model VR function using *pars*. 
    88  
    89     *model_info* is either *model.info* if you have a loaded model, 
    90     or *kernel.info* if you have a model kernel prepared for evaluation. 
    91     """ 
    92     if model_info.VR is None: 
    93         return 1.0 
    94     elif not model_info.parameters.form_volume_parameters: 
    95         # handle the case where ER is provided but model is not polydisperse 
    96         return model_info.VR() 
    97     else: 
    98         value, weight = _vol_pars(model_info, pars) 
    99         whole, part = model_info.VR(*value) 
    100         return np.sum(weight*part)/np.sum(weight*whole) 
    101  
    102  
    103 def call_profile(model_info, **pars): 
    104     # type: (ModelInfo, ...) -> Tuple[np.ndarray, np.ndarray, Tuple[str, str]] 
     67def call_Fq(calculator, pars, cutoff=0., mono=False): 
     68    # type: (Kernel, ParameterSet, float, bool) -> np.ndarray 
     69    """ 
     70    Like :func:`call_kernel`, but returning F, F^2, R_eff, V_shell, V_form/V_shell. 
     71 
     72    For solid objects V_shell is equal to V_form and the volume ratio is 1. 
     73 
     74    Use parameter *radius_effective_mode* to select the effective radius 
     75    calculation. 
     76    """ 
     77    R_eff_type = int(pars.pop(RADIUS_MODE_ID, 1.0)) 
     78    mesh = get_mesh(calculator.info, pars, dim=calculator.dim, mono=mono) 
     79    #print("pars", list(zip(*mesh))[0]) 
     80    call_details, values, is_magnetic = make_kernel_args(calculator, mesh) 
     81    #print("values:", values) 
     82    return calculator.Fq(call_details, values, cutoff, is_magnetic, R_eff_type) 
     83 
     84def call_profile(model_info, pars=None): 
     85    # type: (ModelInfo, ParameterSet) -> Tuple[np.ndarray, np.ndarray, Tuple[str, str]] 
    10586    """ 
    10687    Returns the profile *x, y, (xlabel, ylabel)* representing the model. 
    10788    """ 
     89    if pars is None: 
     90        pars = {} 
    10891    args = {} 
    10992    for p in model_info.parameters.kernel_parameters: 
    … …  
    403386        Generate a plottable profile. 
    404387        """ 
    405         return call_profile(self.model.info, **pars) 
     388        return call_profile(self.model.info, pars) 
    406389 
    407390def main(): 
    … …  
    419402    model_name = sys.argv[1] 
    420403    call = sys.argv[2].upper() 
    421     if call != "ER_VR": 
    422         try: 
    423             values = [float(v) for v in call.split(',')] 
    424         except ValueError: 
    425             values = [] 
    426         if len(values) == 1: 
    427             q, = values 
    428             data = empty_data1D([q]) 
    429         elif len(values) == 2: 
    430             qx, qy = values 
    431             data = empty_data2D([qx], [qy]) 
    432         else: 
    433             print("use q or qx,qy or ER or VR") 
    434             sys.exit(1) 
     404    try: 
     405        values = [float(v) for v in call.split(',')] 
     406    except ValueError: 
     407        values = [] 
     408    if len(values) == 1: 
     409        q, = values 
     410        data = empty_data1D([q]) 
     411    elif len(values) == 2: 
     412        qx, qy = values 
     413        data = empty_data2D([qx], [qy]) 
    435414    else: 
    436         data = empty_data1D([0.001])  # Data not used in ER/VR 
     415        print("use q or qx,qy") 
     416        sys.exit(1) 
    437417 
    438418    model_info = load_model_info(model_name) 
    … …  
    442422                for pair in sys.argv[3:] 
    443423                for k, v in [pair.split('=')]) 
    444     if call == "ER_VR": 
    445         ER = call_ER(model_info, pars) 
    446         VR = call_VR(model_info, pars) 
    447         print(ER, VR) 
    448     else: 
    449         Iq = calculator(**pars) 
    450         print(Iq[0]) 
     424    Iq = calculator(**pars) 
     425    print(Iq[0]) 
    451426 
    452427if __name__ == "__main__": 
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