EMSC: __eq__ and __hash__

orangecontrib/spectroscopy/preprocess/emsc.py

@@ -1,37 +1,68 @@
 import numpy as np
 
 import Orange
+from Orange.data import Table
 from Orange.preprocess.preprocess import Preprocess
 from Orange.data.util import get_unique_names
 
-from orangecontrib.spectroscopy.data import getx, spectra_mean
+from orangecontrib.spectroscopy.data import getx
 from orangecontrib.spectroscopy.preprocess.utils import SelectColumn, CommonDomainOrderUnknowns, \
-    interp1d_with_unknowns_numpy, nan_extend_edges_and_interpolate, MissingReferenceException
+    interp1d_with_unknowns_numpy, MissingReferenceException, interpolate_extend_to, \
+    CommonDomainRef, table_eq_x
 from orangecontrib.spectroscopy.preprocess.npfunc import Function, Segments
 
 
-class SelectionFunction(Segments):
+class SelectionFunction(Function):
     """
     Weighted selection function. Includes min and max.
     """
     def __init__(self, min_, max_, w):
-        super().__init__((lambda x: True,
-                          lambda x: 0),
-                         (lambda x: np.logical_and(x >= min_, x <= max_),
-                          lambda x: w))
+        super().__init__(None)
+        self.min_ = min_
+        self.max_ = max_
+        self.w = w
 
+    def __call__(self, x):
+        seg = Segments((lambda x: True, lambda x: 0),
+                       (lambda x: np.logical_and(x >= self.min_, x <= self.max_),
+                        lambda x: self.w)
+                       )
+        return seg(x)
 
-class SmoothedSelectionFunction(Segments):
+    def __eq__(self, other):
+        return super().__eq__(other) \
+               and self.min_ == other.min_ \
+               and self.max_ == other.max_ \
+               and self.w == other.w
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.min_, self.max_, self.w))
+
+
+class SmoothedSelectionFunction(SelectionFunction):
     """
     Weighted selection function. Min and max points are middle
     points of smoothing with hyperbolic tangent.
     """
     def __init__(self, min_, max_, s, w):
-        middle = (min_ + max_) / 2
-        super().__init__((lambda x: x < middle,
-                          lambda x: (np.tanh((x - min_) / s) + 1) / 2 * w),
-                         (lambda x: x >= middle,
-                          lambda x: (-np.tanh((x - max_) / s) + 1) / 2 * w))
+        super().__init__(min_, max_, w)
+        self.s = s
+
+    def __call__(self, x):
+        middle = (self.min_ + self.max_) / 2
+        seg = Segments((lambda x: x < middle,
+                        lambda x: (np.tanh((x - self.min_) / self.s) + 1) / 2 * self.w),
+                       (lambda x: x >= middle,
+                        lambda x: (-np.tanh((x - self.max_) / self.s) + 1) / 2 * self.w)
+                       )
+        return seg(x)
+
+    def __eq__(self, other):
+        return super().__eq__(other) \
+               and self.s == other.s
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.s))
 
 
 def weighted_wavenumbers(weights, wavenumbers):
@@ -61,11 +92,12 @@ class EMSCModel(SelectColumn):
     InheritEq = True
 
 
-class _EMSC(CommonDomainOrderUnknowns):
+class _EMSC(CommonDomainOrderUnknowns, CommonDomainRef):
 
     def __init__(self, reference, badspectra, weights, order, scaling, domain):
-        super().__init__(domain)
-        self.reference = reference
+        CommonDomainOrderUnknowns.__init__(self, domain)
+        CommonDomainRef.__init__(self, reference, domain)
+        assert len(self.reference) == 1
         self.badspectra = badspectra
         self.weights = weights
         self.order = order
@@ -74,17 +106,7 @@ def __init__(self, reference, badspectra, weights, order, scaling, domain):
     def transformed(self, X, wavenumbers):
         # wavenumber have to be input as sorted
         # about 85% of time in __call__ function is spent is lstsq
-        # compute average spectrum from the reference
-        ref_X = np.atleast_2d(spectra_mean(self.reference.X))
-
-        def interpolate_to_data(other_xs, other_data):
-            # all input data needs to be interpolated (and NaNs removed)
-            interpolated = interp1d_with_unknowns_numpy(other_xs, other_data, wavenumbers)
-            # we know that X is not NaN. same handling of reference as of X
-            interpolated, _ = nan_extend_edges_and_interpolate(wavenumbers, interpolated)
-            return interpolated
-
-        ref_X = interpolate_to_data(getx(self.reference), ref_X)
+        ref_X = interpolate_extend_to(self.reference, wavenumbers)
         wei_X = weighted_wavenumbers(self.weights, wavenumbers)
 
         N = wavenumbers.shape[0]
@@ -93,7 +115,7 @@ def interpolate_to_data(other_xs, other_data):
 
         n_badspec = len(self.badspectra) if self.badspectra is not None else 0
         if self.badspectra:
-            badspectra_X = interpolate_to_data(getx(self.badspectra), self.badspectra.X)
+            badspectra_X = interpolate_extend_to(self.badspectra, wavenumbers)
 
         M = []
         for x in range(0, self.order+1):
@@ -122,6 +144,26 @@ def interpolate_to_data(other_xs, other_data):
 
         return newspectra
 
+    def __eq__(self, other):
+        return CommonDomainRef.__eq__(self, other) \
+            and table_eq_x(self.badspectra, other.badspectra) \
+            and self.order == other.order \
+            and self.scaling == other.scaling \
+            and (self.weights == other.weights
+                 if not isinstance(self.weights, Table)
+                 else table_eq_x(self.weights, other.weights))
+
+    def __hash__(self):
+        domain = self.badspectra.domain if self.badspectra is not None else None
+        fv = tuple(self.badspectra.X[0][:10]) if self.badspectra is not None else None
+        weights = self.weights if not isinstance(self.weights, Table) else tuple(self.weights.X[0][:10])
+        return hash((CommonDomainRef.__hash__(self), domain, fv, weights, self.order, self.scaling))
+
+
+def average_table_x(data):
+    return Orange.data.Table.from_numpy(Orange.data.Domain(data.domain.attributes),
+                                        X=data.X.mean(axis=0, keepdims=True))
+
 
 class EMSC(Preprocess):
 
@@ -132,6 +174,8 @@ def __init__(self, reference=None, badspectra=None, weights=None, order=2, scali
         if reference is None:
             raise MissingReferenceException()
         self.reference = reference
+        if len(self.reference) > 1:
+            self.reference = average_table_x(self.reference)
         self.badspectra = badspectra
         self.weights = weights
         self.order = order

orangecontrib/spectroscopy/preprocess/me_emsc.py

@@ -3,21 +3,14 @@
 from sklearn.decomposition import TruncatedSVD
 
 import Orange
+from Orange.data import Table
 from Orange.preprocess.preprocess import Preprocess
 from Orange.data.util import get_unique_names
 
-from orangecontrib.spectroscopy.data import getx, spectra_mean
+from orangecontrib.spectroscopy.data import getx
 from orangecontrib.spectroscopy.preprocess.utils import SelectColumn, CommonDomainOrderUnknowns, \
-    interp1d_with_unknowns_numpy, nan_extend_edges_and_interpolate
-from orangecontrib.spectroscopy.preprocess.emsc import weighted_wavenumbers
-
-
-def interpolate_to_data(other_xs, other_data, wavenumbers):
-    # all input data needs to be interpolated (and NaNs removed)
-    interpolated = interp1d_with_unknowns_numpy(other_xs, other_data, wavenumbers)
-    # we know that X is not NaN. same handling of reference as of X
-    interpolated, _ = nan_extend_edges_and_interpolate(wavenumbers, interpolated)
-    return interpolated
+    interpolate_extend_to, CommonDomainRef, table_eq_x
+from orangecontrib.spectroscopy.preprocess.emsc import weighted_wavenumbers, average_table_x
 
 
 def calculate_complex_n(ref_X,wavenumbers):
@@ -95,12 +88,13 @@ class ME_EMSCModel(SelectColumn):
     InheritEq = True
 
 
-class _ME_EMSC(CommonDomainOrderUnknowns):
+class _ME_EMSC(CommonDomainOrderUnknowns, CommonDomainRef):
 
     def __init__(self, reference, weights, ncomp, alpha0, gamma, maxNiter, fixedNiter, positiveRef, domain):
-        super().__init__(domain)
-        self.reference = reference
-        self.weights = weights  # !!! THIS SHOULD BE A NP ARRAY (or similar) with inflection points
+        CommonDomainOrderUnknowns.__init__(self, domain)
+        CommonDomainRef.__init__(self, reference, domain)
+        assert len(reference) == 1
+        self.weights = weights
         self.ncomp = ncomp
         self.alpha0 = alpha0
         self.gamma = gamma
@@ -234,8 +228,7 @@ def iterate(spectra, correctedFirsIteration, residualsFirstIteration, wavenumber
                             break
             return newspectra, RMSEall, numberOfIterations
 
-        ref_X = np.atleast_2d(spectra_mean(self.reference.X))
-        ref_X = interpolate_to_data(getx(self.reference), ref_X, wavenumbers)
+        ref_X = interpolate_extend_to(self.reference, wavenumbers)
         ref_X = ref_X[0]
 
         wei_X = weighted_wavenumbers(self.weights, wavenumbers)
@@ -284,6 +277,24 @@ def iterate(spectra, correctedFirsIteration, residualsFirstIteration, wavenumber
         newspectra = np.hstack((newspectra, numberOfIterations.reshape(-1, 1),RMSEall.reshape(-1, 1)))
         return newspectra
 
+    def __eq__(self, other):
+        return CommonDomainRef.__eq__(self, other) \
+            and self.ncomp == other.ncomp \
+            and np.array_equal(self.alpha0, other.alpha0) \
+            and np.array_equal(self.gamma, other.gamma) \
+            and self.maxNiter == other.maxNiter \
+            and self.fixedNiter == other.fixedNiter \
+            and self.positiveRef == other.positiveRef \
+            and (self.weights == other.weights
+                 if not isinstance(self.weights, Table)
+                 else table_eq_x(self.weights, other.weights))
+
+    def __hash__(self):
+        weights = self.weights \
+            if not isinstance(self.weights, Table) else tuple(self.weights.X[0][:10])
+        return hash((CommonDomainRef.__hash__(self), weights, self.ncomp, tuple(self.alpha0),
+                     tuple(self.gamma), self.maxNiter, self.fixedNiter, self.positiveRef))
+
 
 class MissingReferenceException(Exception):
     pass
@@ -298,6 +309,8 @@ def __init__(self, reference=None, weights=None, ncomp=False, n0=np.linspace(1.1
         if reference is None:
             raise MissingReferenceException()
         self.reference = reference
+        if len(self.reference) > 1:
+            self.reference = average_table_x(self.reference)
         self.weights = weights
         self.ncomp = ncomp
         self.output_model = output_model
@@ -315,10 +328,8 @@ def __init__(self, reference=None, weights=None, ncomp=False, n0=np.linspace(1.1
         self.gamma = self.h * np.log(10) / (4 * np.pi * 0.5 * np.pi * (self.n0 - 1) * self.a * 1e-6)
 
         if not self.ncomp:
-            ref_X = np.atleast_2d(spectra_mean(self.reference.X))
             wavenumbers_ref = np.array(sorted(getx(self.reference)))
-            ref_X = interpolate_to_data(getx(self.reference), ref_X, wavenumbers_ref)
-            ref_X = ref_X[0]
+            ref_X = interpolate_extend_to(self.reference, wavenumbers_ref)[0]
             self.ncomp = cal_ncomp(ref_X, wavenumbers_ref, explainedVariance, self.alpha0, self.gamma)
         else:
             self.explainedVariance = False

orangecontrib/spectroscopy/preprocess/npfunc.py

@@ -1,29 +1,44 @@
 import numpy as np
 
 
-class Function():
+class Function:
 
     def __init__(self, fn):
         self.fn = fn
 
     def __call__(self, x):
         return self.fn(x)
 
+    def __eq__(self, other):
+        return type(self) is type(other) \
+            and self.fn == other.fn
+
+    def __hash__(self):
+        return hash((type(self), self.fn))
+
 
 class Constant(Function):
 
     def __init__(self, c):
+        super().__init__(None)
         self.c = c
 
     def __call__(self, x):
         x = np.asarray(x)
         return np.ones(x.shape)*self.c
 
+    def __eq__(self, other):
+        return super().__eq__(other) \
+               and self.c == other.c
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.c))
+
 
 class Identity(Function):
 
     def __init__(self):
-        pass
+        super().__init__(None)
 
     def __call__(self, x):
         return x
@@ -38,6 +53,7 @@ class Segments(Function):
     """
 
     def __init__(self, *segments):
+        super().__init__(None)
         self.segments = segments
 
     def __call__(self, x):
@@ -48,10 +64,18 @@ def __call__(self, x):
             output[ind] = fn(x[ind])
         return output
 
+    def __eq__(self, other):
+        return super().__eq__(other) \
+               and self.segments == other.segments
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.segments))
+
 
 class Sum(Function):
 
     def __init__(self, *elements):
+        super().__init__(None)
         self.elements = elements
 
     def __call__(self, x):
@@ -63,3 +87,10 @@ def __call__(self, x):
             else:
                 acc = acc + current
         return acc
+
+    def __eq__(self, other):
+        return super().__eq__(other) \
+               and self.segments == other.elements
+
+    def __hash__(self):
+        return hash((super().__hash__(), self.elements))