""" Wrap sasmodels for direct use by bumps. :class:`Model` is a wrapper for the sasmodels kernel which defines a bumps *Parameter* box for each kernel parameter. *Model* accepts keyword arguments to set the initial value for each parameter. :class:`Experiment` combines the *Model* function with a data file loaded by the sasview data loader. *Experiment* takes a *cutoff* parameter controlling how far the polydispersity integral extends. A variety of helper functions are provided: :func:`load_data` loads a sasview data file. :func:`empty_data1D` creates an empty dataset, which is useful for plotting a theory function before the data is measured. :func:`empty_data2D` creates an empty 2D dataset. :func:`set_beam_stop` masks the beam stop from the data. :func:`set_half` selects the right or left half of the data, which can be useful for shear measurements which have not been properly corrected for path length and reflections. :func:`set_top` cuts the top part off the data. :func:`plot_data` plots the data file. :func:`plot_theory` plots a calculated result from the model. """ import datetime import warnings import numpy as np from . import sesans from .resolution import Perfect1D, Pinhole1D, Slit1D from .resolution2d import Pinhole2D # CRUFT python 2.6 if not hasattr(datetime.timedelta, 'total_seconds'): def delay(dt): """Return number date-time delta as number seconds""" return dt.days * 86400 + dt.seconds + 1e-6 * dt.microseconds else: def delay(dt): """Return number date-time delta as number seconds""" return dt.total_seconds() # CRUFT: old style bumps wrapper which doesn't separate data and model def BumpsModel(data, model, cutoff=1e-5, **kw): warnings.warn("Use of BumpsModel is deprecated. Use bumps_model.Experiment instead.") model = Model(model, **kw) experiment = Experiment(data=data, model=model, cutoff=cutoff) for k in model._parameter_names: setattr(experiment, k, getattr(model, k)) return experiment def tic(): """ Timer function. Use "toc=tic()" to start the clock and "toc()" to measure a time interval. """ then = datetime.datetime.now() return lambda: delay(datetime.datetime.now() - then) def load_data(filename): """ Load data using a sasview loader. """ from sas.dataloader.loader import Loader loader = Loader() data = loader.load(filename) if data is None: raise IOError("Data %r could not be loaded" % filename) return data def plot_data(data, view='log'): """ Plot data loaded by the sasview loader. """ if hasattr(data, 'qx_data'): _plot_2d_signal(data, data.data, view=view) else: # Note: kind of weird using the _plot_result1D to plot just the # data, but it handles the masking and graph markup already, so # do not repeat. _plot_result1D(data, None, None, view) def plot_theory(data, theory, view='log'): if hasattr(data, 'qx_data'): _plot_2d_signal(data, theory, view=view) else: _plot_result1D(data, theory, None, view, include_data=False) def empty_data1D(q, resolution=0.05): """ Create empty 1D data using the given *q* as the x value. *resolution* dq/q defaults to 5%. """ from sas.dataloader.data_info import Data1D Iq = 100 * np.ones_like(q) dIq = np.sqrt(Iq) data = Data1D(q, Iq, dx=resolution * q, dy=dIq) data.filename = "fake data" data.qmin, data.qmax = q.min(), q.max() data.mask = np.zeros(len(Iq), dtype='bool') return data def empty_data2D(qx, qy=None, resolution=0.05): """ Create empty 2D data using the given mesh. If *qy* is missing, create a square mesh with *qy=qx*. *resolution* dq/q defaults to 5%. """ from sas.dataloader.data_info import Data2D, Detector if qy is None: qy = qx Qx, Qy = np.meshgrid(qx, qy) Qx, Qy = Qx.flatten(), Qy.flatten() Iq = 100 * np.ones_like(Qx) dIq = np.sqrt(Iq) mask = np.ones(len(Iq), dtype='bool') data = Data2D() data.filename = "fake data" data.qx_data = Qx data.qy_data = Qy data.data = Iq data.err_data = dIq data.mask = mask data.qmin = 1e-16 data.qmax = np.inf # 5% dQ/Q resolution if resolution != 0: # https://www.ncnr.nist.gov/staff/hammouda/distance_learning/chapter_15.pdf # Should have an additional constant which depends on distances and # radii of the aperture, pixel dimensions and wavelength spread # Instead, assume radial dQ/Q is constant, and perpendicular matches # radial (which instead it should be inverse). Q = np.sqrt(Qx**2 + Qy**2) data.dqx_data = resolution * Q data.dqy_data = resolution * Q detector = Detector() detector.pixel_size.x = 5 # mm detector.pixel_size.y = 5 # mm detector.distance = 4 # m data.detector.append(detector) data.xbins = qx data.ybins = qy data.source.wavelength = 5 # angstroms data.source.wavelength_unit = "A" data.Q_unit = "1/A" data.I_unit = "1/cm" data.q_data = np.sqrt(Qx ** 2 + Qy ** 2) data.xaxis("Q_x", "A^{-1}") data.yaxis("Q_y", "A^{-1}") data.zaxis("Intensity", r"\text{cm}^{-1}") return data def set_beam_stop(data, radius, outer=None): """ Add a beam stop of the given *radius*. If *outer*, make an annulus. """ from sas.dataloader.manipulations import Ringcut if hasattr(data, 'qx_data'): data.mask = Ringcut(0, radius)(data) if outer is not None: data.mask += Ringcut(outer, np.inf)(data) else: data.mask = (data.x >= radius) if outer is not None: data.mask &= (data.x < outer) def set_half(data, half): """ Select half of the data, either "right" or "left". """ from sas.dataloader.manipulations import Boxcut if half == 'right': data.mask += \ Boxcut(x_min=-np.inf, x_max=0.0, y_min=-np.inf, y_max=np.inf)(data) if half == 'left': data.mask += \ Boxcut(x_min=0.0, x_max=np.inf, y_min=-np.inf, y_max=np.inf)(data) def set_top(data, cutoff): """ Chop the top off the data, above *cutoff*. """ from sas.dataloader.manipulations import Boxcut data.mask += \ Boxcut(x_min=-np.inf, x_max=np.inf, y_min=-np.inf, y_max=cutoff)(data) def _plot_result1D(data, theory, resid, view, include_data=True): """ Plot the data and residuals for 1D data. """ import matplotlib.pyplot as plt from numpy.ma import masked_array, masked #print "not a number",sum(np.isnan(data.y)) #data.y[data.y<0.05] = 0.5 mdata = masked_array(data.y, data.mask) mdata[~np.isfinite(mdata)] = masked if view is 'log': mdata[mdata <= 0] = masked scale = data.x**4 if view == 'q4' else 1.0 if resid is not None: plt.subplot(121) if include_data: plt.errorbar(data.x, scale*mdata, yerr=data.dy, fmt='.') if theory is not None: mtheory = masked_array(theory, mdata.mask) plt.plot(data.x, scale*mtheory, '-', hold=True) plt.xscale(view) plt.yscale('linear' if view == 'q4' else view) plt.xlabel('Q') plt.ylabel('I(Q)') if resid is not None: mresid = masked_array(resid, mdata.mask) plt.subplot(122) plt.plot(data.x, mresid, 'x') plt.ylabel('residuals') plt.xlabel('Q') plt.xscale(view) # pylint: disable=unused-argument def _plot_sesans(data, theory, resid, view): import matplotlib.pyplot as plt plt.subplot(121) plt.errorbar(data.x, data.y, yerr=data.dy) plt.plot(data.x, theory, '-', hold=True) plt.xlabel('spin echo length (nm)') plt.ylabel('polarization (P/P0)') plt.subplot(122) plt.plot(data.x, resid, 'x') plt.xlabel('spin echo length (nm)') plt.ylabel('residuals (P/P0)') def _plot_result2D(data, theory, resid, view): """ Plot the data and residuals for 2D data. """ import matplotlib.pyplot as plt target = data.data[~data.mask] if view == 'log': vmin = min(target[target>0].min(), theory[theory>0].min()) vmax = max(target.max(), theory.max()) else: vmin = min(target.min(), theory.min()) vmax = max(target.max(), theory.max()) #print vmin, vmax plt.subplot(131) _plot_2d_signal(data, target, view=view, vmin=vmin, vmax=vmax) plt.title('data') plt.colorbar() plt.subplot(132) _plot_2d_signal(data, theory, view=view, vmin=vmin, vmax=vmax) plt.title('theory') plt.colorbar() plt.subplot(133) _plot_2d_signal(data, resid, view='linear') plt.title('residuals') plt.colorbar() def _plot_2d_signal(data, signal, vmin=None, vmax=None, view='log'): """ Plot the target value for the data. This could be the data itself, the theory calculation, or the residuals. *scale* can be 'log' for log scale data, or 'linear'. """ import matplotlib.pyplot as plt from numpy.ma import masked_array image = np.zeros_like(data.qx_data) image[~data.mask] = signal valid = np.isfinite(image) if view == 'log': valid[valid] = (image[valid] > 0) image[valid] = np.log10(image[valid]) elif view == 'q4': image[valid] *= (data.qx_data[valid]**2+data.qy_data[valid]**2)**2 image[~valid | data.mask] = 0 #plottable = Iq plottable = masked_array(image, ~valid | data.mask) xmin, xmax = min(data.qx_data), max(data.qx_data) ymin, ymax = min(data.qy_data), max(data.qy_data) # TODO: fix vmin, vmax so it is shared for theory/resid vmin = vmax = None try: if vmin is None: vmin = image[valid & ~data.mask].min() if vmax is None: vmax = image[valid & ~data.mask].max() except: vmin, vmax = 0, 1 #print vmin,vmax plt.imshow(plottable.reshape(128, 128), interpolation='nearest', aspect=1, origin='upper', extent=[xmin, xmax, ymin, ymax], vmin=vmin, vmax=vmax) class Model(object): def __init__(self, kernel, **kw): from bumps.names import Parameter self.kernel = kernel partype = kernel.info['partype'] pars = [] for p in kernel.info['parameters']: name, default, limits = p[0], p[2], p[3] value = kw.pop(name, default) setattr(self, name, Parameter.default(value, name=name, limits=limits)) pars.append(name) for name in partype['pd-2d']: for xpart, xdefault, xlimits in [ ('_pd', 0, limits), ('_pd_n', 35, (0, 1000)), ('_pd_nsigma', 3, (0, 10)), ('_pd_type', 'gaussian', None), ]: xname = name + xpart xvalue = kw.pop(xname, xdefault) if xlimits is not None: xvalue = Parameter.default(xvalue, name=xname, limits=xlimits) pars.append(xname) setattr(self, xname, xvalue) self._parameter_names = pars if kw: raise TypeError("unexpected parameters: %s" % (", ".join(sorted(kw.keys())))) def parameters(self): """ Return a dictionary of parameters """ return dict((k, getattr(self, k)) for k in self._parameter_names) class Experiment(object): """ Return a bumps wrapper for a SAS model. *data* is the data to be fitted. *model* is the SAS model from :func:`core.load_model`. *cutoff* is the integration cutoff, which avoids computing the the SAS model where the polydispersity weight is low. Model parameters can be initialized with additional keyword arguments, or by assigning to model.parameter_name.value. The resulting bumps model can be used directly in a FitProblem call. """ def __init__(self, data, model, cutoff=1e-5): # remember inputs so we can inspect from outside self.data = data self.model = model self.cutoff = cutoff if hasattr(data, 'lam'): self.data_type = 'sesans' elif hasattr(data, 'qx_data'): self.data_type = 'Iqxy' else: self.data_type = 'Iq' # interpret data partype = model.kernel.info['partype'] if self.data_type == 'sesans': q = sesans.make_q(data.sample.zacceptance, data.Rmax) self.index = slice(None, None) self.Iq = data.y self.dIq = data.dy #self._theory = np.zeros_like(q) q_vectors = [q] elif self.data_type == 'Iqxy': q = np.sqrt(data.qx_data**2 + data.qy_data**2) qmin = getattr(data, 'qmin', 1e-16) qmax = getattr(data, 'qmax', np.inf) accuracy = getattr(data, 'accuracy', 'Low') self.index = (~data.mask) & (~np.isnan(data.data)) \ & (q >= qmin) & (q <= qmax) self.Iq = data.data[self.index] self.dIq = data.err_data[self.index] self.resolution = Pinhole2D(data=data, index=self.index, nsigma=3.0, accuracy=accuracy) #self._theory = np.zeros_like(self.Iq) if not partype['orientation'] and not partype['magnetic']: raise ValueError("not 2D without orientation or magnetic parameters") #qx,qy = self.resolution.q_calc #q_vectors = [np.sqrt(qx**2 + qy**2)] else: q_vectors = self.resolution.q_calc elif self.data_type == 'Iq': self.index = (data.x >= data.qmin) & (data.x <= data.qmax) & ~np.isnan(data.y) self.Iq = data.y[self.index] self.dIq = data.dy[self.index] if getattr(data, 'dx', None) is not None: q, dq = data.x[self.index], data.dx[self.index] if (dq>0).any(): self.resolution = Pinhole1D(q, dq) else: self.resolution = Perfect1D(q) elif (getattr(data, 'dxl', None) is not None and getattr(data, 'dxw', None) is not None): q = data.x[self.index] width = data.dxh[self.index] # Note: dx self.resolution = Slit1D(data.x[self.index], width=data.dxh[self.index], height=data.dxw[self.index]) else: self.resolution = Perfect1D(data.x[self.index]) #self._theory = np.zeros_like(self.Iq) q_vectors = [self.resolution.q_calc] else: raise ValueError("Unknown data type") # never gets here # Remember function inputs so we can delay loading the function and # so we can save/restore state self._fn_inputs = [v for v in q_vectors] self._fn = None self.update() def update(self): self._cache = {} def numpoints(self): """ Return the number of points """ return len(self.Iq) def parameters(self): """ Return a dictionary of parameters """ return self.model.parameters() def theory(self): if 'theory' not in self._cache: if self._fn is None: q_input = self.model.kernel.make_input(self._fn_inputs) self._fn = self.model.kernel(q_input) fixed_pars = [getattr(self.model, p).value for p in self._fn.fixed_pars] pd_pars = [self._get_weights(p) for p in self._fn.pd_pars] #print fixed_pars,pd_pars Iq_calc = self._fn(fixed_pars, pd_pars, self.cutoff) #self._theory[:] = self._fn.eval(pars, pd_pars) if self.data_type == 'sesans': result = sesans.hankel(self.data.x, self.data.lam * 1e-9, self.data.sample.thickness / 10, self._fn_inputs[0], Iq_calc) self._cache['theory'] = result else: Iq = self.resolution.apply(Iq_calc) self._cache['theory'] = Iq return self._cache['theory'] def residuals(self): #if np.any(self.err ==0): print "zeros in err" return (self.theory() - self.Iq) / self.dIq def nllf(self): delta = self.residuals() #if np.any(np.isnan(R)): print "NaN in residuals" return 0.5 * np.sum(delta ** 2) #def __call__(self): # return 2 * self.nllf() / self.dof def plot(self, view='log'): """ Plot the data and residuals. """ data, theory, resid = self.data, self.theory(), self.residuals() if self.data_type == 'Iq': _plot_result1D(data, theory, resid, view) elif self.data_type == 'Iqxy': _plot_result2D(data, theory, resid, view) elif self.data_type == 'sesans': _plot_sesans(data, theory, resid, view) else: raise ValueError("Unknown data type") def simulate_data(self, noise=None): theory = self.theory() if noise is not None: self.dIq = theory*noise*0.01 dy = self.dIq y = theory + np.random.randn(*dy.shape) * dy self.Iq = y if self.data_type == 'Iq': self.data.dy[self.index] = dy self.data.y[self.index] = y elif self.data_type == 'Iqxy': self.data.data[self.index] = y elif self.data_type == 'sesans': self.data.y[self.index] = y else: raise ValueError("Unknown model") def save(self, basename): pass def _get_weights(self, par): """ Get parameter dispersion weights """ from . import weights relative = self.model.kernel.info['partype']['pd-rel'] limits = self.model.kernel.info['limits'] disperser, value, npts, width, nsigma = [ getattr(self.model, par + ext) for ext in ('_pd_type', '', '_pd_n', '_pd', '_pd_nsigma')] value, weight = weights.get_weights( disperser, int(npts.value), width.value, nsigma.value, value.value, limits[par], par in relative) return value, weight / np.sum(weight) def __getstate__(self): # Can't pickle gpu functions, so instead make them lazy state = self.__dict__.copy() state['_fn'] = None return state def __setstate__(self, state): # pylint: disable=attribute-defined-outside-init self.__dict__ = state def demo(): data = load_data('DEC07086.DAT') set_beam_stop(data, 0.004) plot_data(data) import matplotlib.pyplot as plt; plt.show() if __name__ == "__main__": demo()