source: sasview/src/sas/sascalc/corfunc/corfunc_calculator.py @ 6ae7466

ESS_GUIESS_GUI_batch_fittingESS_GUI_orderingESS_GUI_sync_sascalc
Last change on this file since 6ae7466 was 6ae7466, checked in by Piotr Rozyczko <piotr.rozyczko@…>, 6 months ago

Complain when wrong data sent to perspective. SASVIEW-1165 SASVIEW-1166

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1"""
2This module implements corfunc
3"""
4import warnings
5import numpy as np
6from scipy.optimize import curve_fit
7from scipy.interpolate import interp1d
8from scipy.fftpack import dct
9from scipy.signal import argrelextrema
10from numpy.linalg import lstsq
11from sas.sascalc.dataloader.data_info import Data1D
12from sas.sascalc.corfunc.transform_thread import FourierThread
13from sas.sascalc.corfunc.transform_thread import HilbertThread
14
15class CorfuncCalculator(object):
16
17    class _Interpolator(object):
18        """
19        Interpolates between curve f and curve g over the range start:stop and
20        caches the result of the function when it's called
21
22        :param f: The first curve to interpolate
23        :param g: The second curve to interpolate
24        :param start: The value at which to start the interpolation
25        :param stop: The value at which to stop the interpolation
26        """
27        def __init__(self, f, g, start, stop):
28            self.f = f
29            self.g = g
30            self.start = start
31            self.stop = stop
32            self._lastx = []
33            self._lasty = []
34
35        def __call__(self, x):
36            # If input is a single number, evaluate the function at that number
37            # and return a single number
38            if type(x) == float or type(x) == int:
39                return self._smoothed_function(np.array([x]))[0]
40            # If input is a list, and is different to the last input, evaluate
41            # the function at each point. If the input is the same as last time
42            # the function was called, return the result that was calculated
43            # last time instead of explicity evaluating the function again.
44            elif self._lastx == [] or x.tolist() != self._lastx.tolist():
45                self._lasty = self._smoothed_function(x)
46                self._lastx = x
47            return self._lasty
48
49        def _smoothed_function(self,x):
50            ys = np.zeros(x.shape)
51            ys[x <= self.start] = self.f(x[x <= self.start])
52            ys[x >= self.stop] = self.g(x[x >= self.stop])
53            with warnings.catch_warnings():
54                # Ignore divide by zero error
55                warnings.simplefilter('ignore')
56                h = 1/(1+(x-self.stop)**2/(self.start-x)**2)
57            mask = np.logical_and(x > self.start, x < self.stop)
58            ys[mask] = h[mask]*self.g(x[mask])+(1-h[mask])*self.f(x[mask])
59            return ys
60
61
62    def __init__(self, data=None, lowerq=None, upperq=None, scale=1):
63        """
64        Initialize the class.
65
66        :param data: Data of the type DataLoader.Data1D
67        :param lowerq: The Q value to use as the boundary for
68            Guinier extrapolation
69        :param upperq: A tuple of the form (lower, upper).
70            Values between lower and upper will be used for Porod extrapolation
71        :param scale: Scaling factor for I(q)
72        """
73        self._data = None
74        self.set_data(data, scale)
75        self.lowerq = lowerq
76        self.upperq = upperq
77        self.background = self.compute_background()
78        self._transform_thread = None
79
80    def set_data(self, data, scale=1):
81        """
82        Prepares the data for analysis
83
84        :return: new_data = data * scale - background
85        """
86        if data is None:
87            return
88        # Only process data of the class Data1D
89        if not issubclass(data.__class__, Data1D):
90            raise ValueError("Correlation function cannot be computed with 2D Data.")
91
92        # Prepare the data
93        new_data = Data1D(x=data.x, y=data.y)
94        new_data *= scale
95
96        # Ensure the errors are set correctly
97        if new_data.dy is None or len(new_data.x) != len(new_data.dy) or \
98            (min(new_data.dy) == 0 and max(new_data.dy) == 0):
99            new_data.dy = np.ones(len(new_data.x))
100
101        self._data = new_data
102
103    def compute_background(self, upperq=None):
104        """
105        Compute the background level from the Porod region of the data
106        """
107        if self._data is None: return 0
108        elif upperq is None and self.upperq is not None: upperq = self.upperq
109        elif upperq is None and self.upperq is None: return 0
110        q = self._data.x
111        mask = np.logical_and(q > upperq[0], q < upperq[1])
112        _, _, bg = self._fit_porod(q[mask], self._data.y[mask])
113
114        return bg
115
116    def compute_extrapolation(self):
117        """
118        Extrapolate and interpolate scattering data
119
120        :return: The extrapolated data
121        """
122        q = self._data.x
123        iq = self._data.y
124
125        params, s2 = self._fit_data(q, iq)
126        # Extrapolate to 100*Qmax in experimental data
127        qs = np.arange(0, q[-1]*100, (q[1]-q[0]))
128        iqs = s2(qs)
129
130        extrapolation = Data1D(qs, iqs)
131
132        return params, extrapolation, s2
133
134    def compute_transform(self, extrapolation, trans_type, background=None,
135        completefn=None, updatefn=None):
136        """
137        Transform an extrapolated scattering curve into a correlation function.
138
139        :param extrapolation: The extrapolated data
140        :param background: The background value (if not provided, previously
141            calculated value will be used)
142        :param extrap_fn: A callable function representing the extraoplated data
143        :param completefn: The function to call when the transform calculation
144            is complete
145        :param updatefn: The function to call to update the GUI with the status
146            of the transform calculation
147        :return: The transformed data
148        """
149        if self._transform_thread is not None:
150            if self._transform_thread.isrunning(): return
151
152        if background is None: background = self.background
153
154        if trans_type == 'fourier':
155            self._transform_thread = FourierThread(self._data, extrapolation,
156            background, completefn=completefn,
157            updatefn=updatefn)
158        elif trans_type == 'hilbert':
159            self._transform_thread = HilbertThread(self._data, extrapolation,
160            background, completefn=completefn, updatefn=updatefn)
161        else:
162            err = ("Incorrect transform type supplied, must be 'fourier'",
163                " or 'hilbert'")
164            raise ValueError(err)
165
166        self._transform_thread.queue()
167
168    def transform_isrunning(self):
169        if self._transform_thread is None: return False
170        return self._transform_thread.isrunning()
171
172    def stop_transform(self):
173        if self._transform_thread.isrunning():
174            self._transform_thread.stop()
175
176    def extract_parameters(self, transformed_data):
177        """
178        Extract the interesting measurements from a correlation function
179
180        :param transformed_data: Fourier transformation of the extrapolated data
181        """
182        # Calculate indexes of maxima and minima
183        x = transformed_data.x
184        y = transformed_data.y
185        maxs = argrelextrema(y, np.greater)[0]
186        mins = argrelextrema(y, np.less)[0]
187
188        # If there are no maxima, return None
189        if len(maxs) == 0:
190            return None
191
192        GammaMin = y[mins[0]]  # The value at the first minimum
193
194        ddy = (y[:-2]+y[2:]-2*y[1:-1])/(x[2:]-x[:-2])**2  # 2nd derivative of y
195        dy = (y[2:]-y[:-2])/(x[2:]-x[:-2])  # 1st derivative of y
196        # Find where the second derivative goes to zero
197        zeros = argrelextrema(np.abs(ddy), np.less)[0]
198        # locate the first inflection point
199        linear_point = zeros[0]
200
201        # Try to calculate slope around linear_point using 80 data points
202        lower = linear_point - 40
203        upper = linear_point + 40
204
205        # If too few data points to the left, use linear_point*2 data points
206        if lower < 0:
207            lower = 0
208            upper = linear_point * 2
209        # If too few to right, use 2*(dy.size - linear_point) data points
210        elif upper > len(dy):
211            upper = len(dy)
212            width = len(dy) - linear_point
213            lower = 2*linear_point - dy.size
214
215        m = np.mean(dy[lower:upper])  # Linear slope
216        b = y[1:-1][linear_point]-m*x[1:-1][linear_point]  # Linear intercept
217
218        Lc = (GammaMin-b)/# Hard block thickness
219
220        # Find the data points where the graph is linear to within 1%
221        mask = np.where(np.abs((y-(m*x+b))/y) < 0.01)[0]
222        if len(mask) == 0:  # Return garbage for bad fits
223            return { 'max': self._round_sig_figs(x[maxs[0]], 6) }
224        dtr = x[mask[0]]  # Beginning of Linear Section
225        d0 = x[mask[-1]]  # End of Linear Section
226        GammaMax = y[mask[-1]]
227        A = np.abs(GammaMin/GammaMax)  # Normalized depth of minimum
228
229        params = {
230            'max': x[maxs[0]],
231            'dtr': dtr,
232            'Lc': Lc,
233            'd0': d0,
234            'A': A,
235            'fill': Lc/x[maxs[0]]
236        }
237
238        return params
239
240
241    def _porod(self, q, K, sigma, bg):
242        """Equation for the Porod region of the data"""
243        return bg + (K*q**(-4))*np.exp(-q**2*sigma**2)
244
245    def _fit_guinier(self, q, iq):
246        """Fit the Guinier region of the curve"""
247        A = np.vstack([q**2, np.ones(q.shape)]).T
248        return lstsq(A, np.log(iq))
249
250    def _fit_porod(self, q, iq):
251        """Fit the Porod region of the curve"""
252        fitp = curve_fit(lambda q, k, sig, bg: self._porod(q, k, sig, bg)*q**2,
253                         q, iq*q**2, bounds=([-np.inf, 0, -np.inf], [np.inf, np.inf, np.inf]))[0]
254        k, sigma, bg = fitp
255        return k, sigma, bg
256
257    def _fit_data(self, q, iq):
258        """
259        Given a data set, extrapolate out to large q with Porod and
260        to q=0 with Guinier
261        """
262        mask = np.logical_and(q > self.upperq[0], q < self.upperq[1])
263
264        # Returns an array where the 1st and 2nd elements are the values of k
265        # and sigma for the best-fit Porod function
266        k, sigma, _ = self._fit_porod(q[mask], iq[mask])
267        bg = self.background
268
269        # Smooths between the best-fit porod function and the data to produce a
270        # better fitting curve
271        data = interp1d(q, iq)
272        s1 = self._Interpolator(data,
273            lambda x: self._porod(x, k, sigma, bg), self.upperq[0], q[-1])
274
275        mask = np.logical_and(q < self.lowerq, 0 < q)
276
277        # Returns parameters for the best-fit Guinier function
278        g = self._fit_guinier(q[mask], iq[mask])[0]
279
280        # Smooths between the best-fit Guinier function and the Porod curve
281        s2 = self._Interpolator((lambda x: (np.exp(g[1]+g[0]*x**2))), s1, q[0],
282            self.lowerq)
283
284        params = {'A': g[1], 'B': g[0], 'K': k, 'sigma': sigma}
285
286        return params, s2
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