""" SAS data representations. Plotting functions for data sets: :func:`plot_data` plots the data file. :func:`plot_theory` plots a calculated result from the model. Wrappers for the sasview data loader and data manipulations: :func:`load_data` loads a sasview data file. :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. Empty data sets for evaluating models without data: :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. Note that the empty datasets use a minimal representation of the SasView objects so that models can be run without SasView on the path. You could also use these for your own data loader. """ import traceback import numpy as np # type: ignore try: from typing import Union, Dict, List, Optional except ImportError: pass else: Data = Union["Data1D", "Data2D", "SesansData"] def load_data(filename): # type: (str) -> Data """ Load data using a sasview loader. """ from sas.sascalc.dataloader.loader import Loader # type: ignore loader = Loader() # Allow for one part in multipart file if '[' in filename: filename, indexstr = filename[:-1].split('[') index = int(indexstr) else: index = None datasets = loader.load(filename) if datasets is None: raise IOError("Data %r could not be loaded" % filename) if not isinstance(datasets, list): datasets = [datasets] if index is None and len(datasets) > 1: raise ValueError("Need to specify filename[index] for multipart data") data = datasets[index if index is not None else 0] if hasattr(data, 'x'): data.qmin, data.qmax = data.x.min(), data.x.max() data.mask = (np.isnan(data.y) if data.y is not None else np.zeros_like(data.x, dtype='bool')) elif hasattr(data, 'qx_data'): data.mask = ~data.mask return data def set_beam_stop(data, radius, outer=None): # type: (Data, float, Optional[float]) -> None """ Add a beam stop of the given *radius*. If *outer*, make an annulus. """ from sas.sascalc.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): # type: (Data, str) -> None """ Select half of the data, either "right" or "left". """ from sas.sascalc.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): # type: (Data, float) -> None """ Chop the top off the data, above *cutoff*. """ from sas.sascalc.dataloader.manipulations import Boxcut data.mask += \ Boxcut(x_min=-np.inf, x_max=np.inf, y_min=-np.inf, y_max=cutoff)(data) class Data1D(object): """ 1D data object. Note that this definition matches the attributes from sasview, with some generic 1D data vectors and some SAS specific definitions. Some refactoring to allow consistent naming conventions between 1D, 2D and SESANS data would be helpful. **Attributes** *x*, *dx*: $q$ vector and gaussian resolution *y*, *dy*: $I(q)$ vector and measurement uncertainty *mask*: values to include in plotting/analysis *dxl*: slit widths for slit smeared data, with *dx* ignored *qmin*, *qmax*: range of $q$ values in *x* *filename*: label for the data line *_xaxis*, *_xunit*: label and units for the *x* axis *_yaxis*, *_yunit*: label and units for the *y* axis """ def __init__(self, x=None, y=None, dx=None, dy=None): # type: (Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray]) -> None self.x, self.y, self.dx, self.dy = x, y, dx, dy self.dxl = None self.filename = None self.qmin = x.min() if x is not None else np.NaN self.qmax = x.max() if x is not None else np.NaN # TODO: why is 1D mask False and 2D mask True? self.mask = (np.isnan(y) if y is not None else np.zeros_like(x, 'b') if x is not None else None) self._xaxis, self._xunit = "x", "" self._yaxis, self._yunit = "y", "" def xaxis(self, label, unit): # type: (str, str) -> None """ set the x axis label and unit """ self._xaxis = label self._xunit = unit def yaxis(self, label, unit): # type: (str, str) -> None """ set the y axis label and unit """ self._yaxis = label self._yunit = unit class SesansData(Data1D): """ SESANS data object. This is just :class:`Data1D` with a wavelength parameter. *x* is spin echo length and *y* is polarization (P/P0). """ def __init__(self, **kw): Data1D.__init__(self, **kw) self.lam = None # type: Optional[np.ndarray] class Data2D(object): """ 2D data object. Note that this definition matches the attributes from sasview. Some refactoring to allow consistent naming conventions between 1D, 2D and SESANS data would be helpful. **Attributes** *qx_data*, *dqx_data*: $q_x$ matrix and gaussian resolution *qy_data*, *dqy_data*: $q_y$ matrix and gaussian resolution *data*, *err_data*: $I(q)$ matrix and measurement uncertainty *mask*: values to exclude from plotting/analysis *qmin*, *qmax*: range of $q$ values in *x* *filename*: label for the data line *_xaxis*, *_xunit*: label and units for the *x* axis *_yaxis*, *_yunit*: label and units for the *y* axis *_zaxis*, *_zunit*: label and units for the *y* axis *Q_unit*, *I_unit*: units for Q and intensity *x_bins*, *y_bins*: grid steps in *x* and *y* directions """ def __init__(self, x=None, y=None, z=None, dx=None, dy=None, dz=None): # type: (Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray], Optional[np.ndarray]) -> None self.qx_data, self.dqx_data = x, dx self.qy_data, self.dqy_data = y, dy self.data, self.err_data = z, dz self.mask = (np.isnan(z) if z is not None else np.zeros_like(x, dtype='bool') if x is not None else None) self.q_data = np.sqrt(x**2 + y**2) self.qmin = 1e-16 self.qmax = np.inf self.detector = [] self.source = Source() self.Q_unit = "1/A" self.I_unit = "1/cm" self.xaxis("Q_x", "1/A") self.yaxis("Q_y", "1/A") self.zaxis("Intensity", "1/cm") self._xaxis, self._xunit = "x", "" self._yaxis, self._yunit = "y", "" self._zaxis, self._zunit = "z", "" self.x_bins, self.y_bins = None, None self.filename = None def xaxis(self, label, unit): # type: (str, str) -> None """ set the x axis label and unit """ self._xaxis = label self._xunit = unit def yaxis(self, label, unit): # type: (str, str) -> None """ set the y axis label and unit """ self._yaxis = label self._yunit = unit def zaxis(self, label, unit): # type: (str, str) -> None """ set the y axis label and unit """ self._zaxis = label self._zunit = unit class Vector(object): """ 3-space vector of *x*, *y*, *z* """ def __init__(self, x=None, y=None, z=None): # type: (float, float, Optional[float]) -> None self.x, self.y, self.z = x, y, z class Detector(object): """ Detector attributes. """ def __init__(self, pixel_size=(None, None), distance=None): # type: (Tuple[float, float], float) -> None self.pixel_size = Vector(*pixel_size) self.distance = distance class Source(object): """ Beam attributes. """ def __init__(self): # type: () -> None self.wavelength = np.NaN self.wavelength_unit = "A" def empty_data1D(q, resolution=0.0): # type: (np.ndarray, float) -> Data1D """ Create empty 1D data using the given *q* as the x value. *resolution* dq/q defaults to 5%. """ #Iq = 100 * np.ones_like(q) #dIq = np.sqrt(Iq) Iq, dIq = None, None q = np.asarray(q) data = Data1D(q, Iq, dx=resolution * q, dy=dIq) data.filename = "fake data" return data def empty_data2D(qx, qy=None, resolution=0.0): # type: (np.ndarray, Optional[np.ndarray], float) -> Data2D """ 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%. """ if qy is None: qy = qx qx, qy = np.asarray(qx), np.asarray(qy) # 5% dQ/Q resolution Qx, Qy = np.meshgrid(qx, qy) Qx, Qy = Qx.flatten(), Qy.flatten() Iq = 100 * np.ones_like(Qx) # type: np.ndarray dIq = np.sqrt(Iq) 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) dqx = resolution * Q dqy = resolution * Q else: dqx = dqy = None data = Data2D(x=Qx, y=Qy, z=Iq, dx=dqx, dy=dqy, dz=dIq) data.x_bins = qx data.y_bins = qy data.filename = "fake data" # pixel_size in mm, distance in m detector = Detector(pixel_size=(5, 5), distance=4) data.detector.append(detector) data.source.wavelength = 5 # angstroms data.source.wavelength_unit = "A" return data def plot_data(data, view='log', limits=None): # type: (Data, str, Optional[Tuple[float, float]]) -> None """ Plot data loaded by the sasview loader. *data* is a sasview data object, either 1D, 2D or SESANS. *view* is log or linear. *limits* sets the intensity limits on the plot; if None then the limits are inferred from the data. """ # Note: kind of weird using the plot result functions to plot just the # data, but they already handle the masking and graph markup already, so # do not repeat. if hasattr(data, 'isSesans') and data.isSesans: _plot_result_sesans(data, None, None, use_data=True, limits=limits) elif hasattr(data, 'qx_data'): _plot_result2D(data, None, None, view, use_data=True, limits=limits) else: _plot_result1D(data, None, None, view, use_data=True, limits=limits) def plot_theory(data, theory, resid=None, view='log', use_data=True, limits=None, Iq_calc=None): # type: (Data, Optional[np.ndarray], Optional[np.ndarray], str, bool, Optional[Tuple[float,float]], Optional[np.ndarray]) -> None """ Plot theory calculation. *data* is needed to define the graph properties such as labels and units, and to define the data mask. *theory* is a matrix of the same shape as the data. *view* is log or linear *use_data* is True if the data should be plotted as well as the theory. *limits* sets the intensity limits on the plot; if None then the limits are inferred from the data. *Iq_calc* is the raw theory values without resolution smearing """ if hasattr(data, 'isSesans') and data.isSesans: _plot_result_sesans(data, theory, resid, use_data=True, limits=limits) elif hasattr(data, 'qx_data'): _plot_result2D(data, theory, resid, view, use_data, limits=limits) else: _plot_result1D(data, theory, resid, view, use_data, limits=limits, Iq_calc=Iq_calc) def protect(func): # type: (Callable) -> Callable """ Decorator to wrap calls in an exception trapper which prints the exception and continues. Keyboard interrupts are ignored. """ def wrapper(*args, **kw): """ Trap and print errors from function. """ try: return func(*args, **kw) except Exception: traceback.print_exc() return wrapper @protect def _plot_result1D(data, theory, resid, view, use_data, limits=None, Iq_calc=None): # type: (Data1D, Optional[np.ndarray], Optional[np.ndarray], str, bool, Optional[Tuple[float, float]], Optional[np.ndarray]) -> None """ Plot the data and residuals for 1D data. """ import matplotlib.pyplot as plt # type: ignore from numpy.ma import masked_array, masked # type: ignore use_data = use_data and data.y is not None use_theory = theory is not None use_resid = resid is not None use_calc = use_theory and Iq_calc is not None num_plots = (use_data or use_theory) + use_calc + use_resid non_positive_x = (data.x <= 0.0).any() scale = data.x**4 if view == 'q4' else 1.0 if use_data or use_theory: if num_plots > 1: plt.subplot(1, num_plots, 1) #print(vmin, vmax) all_positive = True some_present = False if use_data: mdata = masked_array(data.y, data.mask.copy()) mdata[~np.isfinite(mdata)] = masked if view is 'log': mdata[mdata <= 0] = masked plt.errorbar(data.x, scale*mdata, yerr=data.dy, fmt='.') all_positive = all_positive and (mdata > 0).all() some_present = some_present or (mdata.count() > 0) if use_theory: # Note: masks merge, so any masked theory points will stay masked, # and the data mask will be added to it. mtheory = masked_array(theory, data.mask.copy()) mtheory[~np.isfinite(mtheory)] = masked if view is 'log': mtheory[mtheory <= 0] = masked plt.plot(data.x, scale*mtheory, '-') all_positive = all_positive and (mtheory > 0).all() some_present = some_present or (mtheory.count() > 0) if limits is not None: plt.ylim(*limits) plt.xscale('linear' if not some_present or non_positive_x else view if view is not None else 'log') plt.yscale('linear' if view == 'q4' or not some_present or not all_positive else view if view is not None else 'log') plt.xlabel("$q$/A$^{-1}$") plt.ylabel('$I(q)$') title = ("data and model" if use_theory and use_data else "data" if use_data else "model") plt.title(title) if use_calc: # Only have use_calc if have use_theory plt.subplot(1, num_plots, 2) qx, qy, Iqxy = Iq_calc plt.pcolormesh(qx, qy[qy > 0], np.log10(Iqxy[qy > 0, :])) plt.xlabel("$q_x$/A$^{-1}$") plt.xlabel("$q_y$/A$^{-1}$") plt.xscale('log') plt.yscale('log') #plt.axis('equal') if use_resid: mresid = masked_array(resid, data.mask.copy()) mresid[~np.isfinite(mresid)] = masked some_present = (mresid.count() > 0) if num_plots > 1: plt.subplot(1, num_plots, use_calc + 2) plt.plot(data.x, mresid, '.') plt.xlabel("$q$/A$^{-1}$") plt.ylabel('residuals') plt.xscale('linear') plt.title('(model - Iq)/dIq') @protect def _plot_result_sesans(data, theory, resid, use_data, limits=None): # type: (SesansData, Optional[np.ndarray], Optional[np.ndarray], bool, Optional[Tuple[float, float]]) -> None """ Plot SESANS results. """ import matplotlib.pyplot as plt # type: ignore use_data = use_data and data.y is not None use_theory = theory is not None use_resid = resid is not None num_plots = (use_data or use_theory) + use_resid if use_data or use_theory: is_tof = (data.lam != data.lam[0]).any() if num_plots > 1: plt.subplot(1, num_plots, 1) if use_data: if is_tof: plt.errorbar(data.x, np.log(data.y)/(data.lam*data.lam), yerr=data.dy/data.y/(data.lam*data.lam)) else: plt.errorbar(data.x, data.y, yerr=data.dy) if theory is not None: if is_tof: plt.plot(data.x, np.log(theory)/(data.lam*data.lam), '-') else: plt.plot(data.x, theory, '-') if limits is not None: plt.ylim(*limits) plt.xlabel('spin echo length ({})'.format(data._xunit)) if is_tof: plt.ylabel(r'(Log (P/P$_0$))/$\lambda^2$') else: plt.ylabel('polarization (P/P0)') if resid is not None: if num_plots > 1: plt.subplot(1, num_plots, (use_data or use_theory) + 1) plt.plot(data.x, resid, 'x') plt.xlabel('spin echo length ({})'.format(data._xunit)) plt.ylabel('residuals (P/P0)') @protect def _plot_result2D(data, theory, resid, view, use_data, limits=None): # type: (Data2D, Optional[np.ndarray], Optional[np.ndarray], str, bool, Optional[Tuple[float,float]]) -> None """ Plot the data and residuals for 2D data. """ import matplotlib.pyplot as plt # type: ignore use_data = use_data and data.data is not None use_theory = theory is not None use_resid = resid is not None num_plots = use_data + use_theory + use_resid # Put theory and data on a common colormap scale vmin, vmax = np.inf, -np.inf target = None # type: Optional[np.ndarray] if use_data: target = data.data[~data.mask] datamin = target[target > 0].min() if view == 'log' else target.min() datamax = target.max() vmin = min(vmin, datamin) vmax = max(vmax, datamax) if use_theory: theorymin = theory[theory > 0].min() if view == 'log' else theory.min() theorymax = theory.max() vmin = min(vmin, theorymin) vmax = max(vmax, theorymax) # Override data limits from the caller if limits is not None: vmin, vmax = limits # Plot data if use_data: if num_plots > 1: plt.subplot(1, num_plots, 1) _plot_2d_signal(data, target, view=view, vmin=vmin, vmax=vmax) plt.title('data') h = plt.colorbar() h.set_label('$I(q)$') # plot theory if use_theory: if num_plots > 1: plt.subplot(1, num_plots, use_data+1) _plot_2d_signal(data, theory, view=view, vmin=vmin, vmax=vmax) plt.title('theory') h = plt.colorbar() h.set_label(r'$\log_{10}I(q)$' if view == 'log' else r'$q^4 I(q)$' if view == 'q4' else '$I(q)$') # plot resid if use_resid: if num_plots > 1: plt.subplot(1, num_plots, use_data+use_theory+1) _plot_2d_signal(data, resid, view='linear') plt.title('residuals') h = plt.colorbar() h.set_label(r'$\Delta I(q)$') @protect def _plot_2d_signal(data, signal, vmin=None, vmax=None, view='log'): # type: (Data2D, np.ndarray, Optional[float], Optional[float], str) -> Tuple[float, float] """ 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 # type: ignore from numpy.ma import masked_array # type: ignore image = np.zeros_like(data.qx_data) image[~data.mask] = signal valid = np.isfinite(image) if view == 'log': valid[valid] = (image[valid] > 0) if vmin is None: vmin = image[valid & ~data.mask].min() if vmax is None: vmax = image[valid & ~data.mask].max() image[valid] = np.log10(image[valid]) elif view == 'q4': image[valid] *= (data.qx_data[valid]**2+data.qy_data[valid]**2)**2 if vmin is None: vmin = image[valid & ~data.mask].min() if vmax is None: vmax = image[valid & ~data.mask].max() else: if vmin is None: vmin = image[valid & ~data.mask].min() if vmax is None: vmax = image[valid & ~data.mask].max() image[~valid | data.mask] = 0 #plottable = Iq plottable = masked_array(image, ~valid | data.mask) # Divide range by 10 to convert from angstroms to nanometers xmin, xmax = min(data.qx_data), max(data.qx_data) ymin, ymax = min(data.qy_data), max(data.qy_data) if view == 'log': vmin, vmax = np.log10(vmin), np.log10(vmax) plt.imshow(plottable.reshape(len(data.x_bins), len(data.y_bins)), interpolation='nearest', aspect=1, origin='lower', extent=[xmin, xmax, ymin, ymax], vmin=vmin, vmax=vmax) plt.xlabel("$q_x$/A$^{-1}$") plt.ylabel("$q_y$/A$^{-1}$") return vmin, vmax def demo(): # type: () -> None """ Load and plot a SAS dataset. """ data = load_data('DEC07086.DAT') set_beam_stop(data, 0.004) plot_data(data) import matplotlib.pyplot as plt # type: ignore plt.show() if __name__ == "__main__": demo()