-                      r6d55d81
+                      ra45622a
+#####################################################################
+#This software was developed by the University of Tennessee as part of the
+#Distributed Data Analysis of Neutron Scattering Experiments (DANSE)
+#project funded by the US National Science Foundation.
+#See the license text in license.txt
+#copyright 2010, University of Tennessee
+######################################################################
 """
+This software was developed by the University of Tennessee as part of the
+Distributed Data Analysis of Neutron Scattering Experiments (DANSE)
+project funded by the US National Science Foundation.
+See the license text in license.txt
+copyright 2010, University of Tennessee
+"""
+"""
+    This module implements invariant and its related computations.
+    @author: Gervaise B. Alina/UTK
+    TODO:
+        - intro / documentation
+This module implements invariant and its related computations.
+:author: Gervaise B. Alina/UTK
+:author: Mathieu Doucet/UTK
+:author: Jae Cho/UTK
 """
 …
 class Transform(object):
     """
         Define interface that need to compute a function or an inverse
         function given some x, y
+    Define interface that need to compute a function or an inverse
+    function given some x, y
     """
     def linearize_data(self, data):
         """
+            Linearize data so that a linear fit can be performed.
+            Filter out the data that can't be transformed.
+            @param data : LoadData1D instance
+        Linearize data so that a linear fit can be performed.
+        Filter out the data that can't be transformed.
+        :param data: LoadData1D instance
         """
         # Check that the vector lengths are equal
 …
     def get_allowed_bins(self, data):
         """
             Goes through the data points and returns a list of boolean values
             to indicate whether each points is allowed by the model or not.
             @param data: Data1D object
+        Goes through the data points and returns a list of boolean values
+        to indicate whether each points is allowed by the model or not.
+        :param data: Data1D object
         """
         return [p[0]>0 and p[1]>0 and p[2]>0 for p in zip(data.x, data.y, data.dy)]
 …
     def linearize_q_value(self, value):
         """
             Transform the input q-value for linearization
+        Transform the input q-value for linearization
         """
         return NotImplemented
 …
     def extract_model_parameters(self, constant, slope, dconstant=0, dslope=0):
         """
             set private member
+        set private member
         """
         return NotImplemented
 …
     def evaluate_model(self, x):
         """
             Returns an array f(x) values where f is the Transform function.
+        Returns an array f(x) values where f is the Transform function.
         """
         return NotImplemented
 …
     def evaluate_model_errors(self, x):
         """
             Returns an array of I(q) errors
+        Returns an array of I(q) errors
         """
         return NotImplemented
 …
 class Guinier(Transform):
     """
         class of type Transform that performs operations related to guinier
         function
+    class of type Transform that performs operations related to guinier
+    function
     """
     def __init__(self, scale=1, radius=60):
 …
     def linearize_q_value(self, value):
         """
+            Transform the input q-value for linearization
+            @param value: q-value
+            @return: q*q
+        Transform the input q-value for linearization
+        :param value: q-value
+        :return: q*q
         """
         return value * value
     def extract_model_parameters(self, constant, slope, dconstant=0, dslope=0):
         """
            assign new value to the scale and the radius
+        """
+            assign new value to the scale and the radius
         """
         self.scale = math.exp(constant)
 …
     def evaluate_model(self, x):
         """
             return F(x)= scale* e-((radius*x)**2/3)
+        return F(x)= scale* e-((radius*x)**2/3)
         """
         return self._guinier(x)
 …
     def evaluate_model_errors(self, x):
         """
+            Returns the error on I(q) for the given array of q-values
+            @param x: array of q-values
+        Returns the error on I(q) for the given array of q-values
+        :param x: array of q-values
         """
         p1 = numpy.array([self.dscale * math.exp(-((self.radius * q)**2/3)) for q in x])
 …
     def _guinier(self, x):
         """
+            Retrive the guinier function after apply an inverse guinier function
+            to x
+            Compute a F(x) = scale* e-((radius*x)**2/3).
+            @param x: a vector of q values
+            @param scale: the scale value
+            @param radius: the guinier radius value
+            @return F(x)
+        Retrive the guinier function after apply an inverse guinier function
+        to x
+        Compute a F(x) = scale* e-((radius*x)**2/3).
+        :param x: a vector of q values
+        :param scale: the scale value
+        :param radius: the guinier radius value
+        :return: F(x)
         """
         # transform the radius of coming from the inverse guinier function to a
 …
 class PowerLaw(Transform):
     """
         class of type transform that perform operation related to power_law
         function
+    class of type transform that perform operation related to power_law
+    function
     """
     def __init__(self, scale=1, power=4):
 …
     def linearize_q_value(self, value):
         """
+            Transform the input q-value for linearization
+            @param value: q-value
+            @return: log(q)
+        Transform the input q-value for linearization
+        :param value: q-value
+        :return: log(q)
         """
         return math.log(value)
 …
     def extract_model_parameters(self, constant, slope, dconstant=0, dslope=0):
         """
             Assign new value to the scale and the power
+        Assign new value to the scale and the power
         """
         self.power = -slope
 …
     def evaluate_model(self, x):
         """
             given a scale and a radius transform x, y using a power_law
             function
+        given a scale and a radius transform x, y using a power_law
+        function
         """
         return self._power_law(x)
 …
     def evaluate_model_errors(self, x):
         """
             Returns the error on I(q) for the given array of q-values
             @param x: array of q-values
+        Returns the error on I(q) for the given array of q-values
+        :param x: array of q-values
         """
         p1 = numpy.array([self.dscale * math.pow(q, -self.power) for q in x])
 …
     def _power_law(self, x):
         """
+            F(x) = scale* (x)^(-power)
+                when power= 4. the model is porod
+                else power_law
+            The model has three parameters:
+            @param x: a vector of q values
+            @param power: power of the function
+            @param scale : scale factor value
+            @param F(x)
+        F(x) = scale* (x)^(-power)
+            when power= 4. the model is porod
+            else power_law
+        The model has three parameters: ::
+. x: a vector of q values
+. power: power of the function
+. scale : scale factor value
+        :param x: array
+        :return: F(x)
         """
         if self.power <= 0:
 …
 class Extrapolator:
     """
         Extrapolate I(q) distribution using a given model
+    Extrapolate I(q) distribution using a given model
     """
     def __init__(self, data, model=None):
         """
             Determine a and b given a linear equation y = ax + b
             If a model is given, it will be used to linearize the data before
             the extrapolation is performed. If None, a simple linear fit will be done.
             @param data: data containing x and y  such as  y = ax + b
             @param model: optional Transform object
+        Determine a and b given a linear equation y = ax + b
+        If a model is given, it will be used to linearize the data before
+        the extrapolation is performed. If None, a simple linear fit will be done.
+        :param data: data containing x and y  such as  y = ax + b
+        :param model: optional Transform object
         """
         self.data  = data
 …
     def fit(self, power=None, qmin=None, qmax=None):
         """
+           Fit data for y = ax + b  return a and b
+           @param power: a fixed, otherwise None
+           @param qmin: Minimum Q-value
+           @param qmax: Maximum Q-value
+        Fit data for y = ax + b  return a and b
+        :param power: a fixed, otherwise None
+        :param qmin: Minimum Q-value
+        :param qmax: Maximum Q-value
         """
         if qmin is None:
 …
 class InvariantCalculator(object):
     """
+        Compute invariant if data is given.
+        Can provide volume fraction and surface area if the user provides
+        Porod constant  and contrast values.
+        @precondition:  the user must send a data of type DataLoader.Data1D
+                        the user provide background and scale values.
+        @note: Some computations depends on each others.
+    Compute invariant if data is given.
+    Can provide volume fraction and surface area if the user provides
+    Porod constant  and contrast values.
+    :precondition:  the user must send a data of type DataLoader.Data1D
+                    the user provide background and scale values.
+    :note: Some computations depends on each others.
     """
     def __init__(self, data, background=0, scale=1 ):
         """
+            Initialize variables
+            @param data: data must be of type DataLoader.Data1D
+            @param background: Background value. The data will be corrected before processing
+            @param scale: Scaling factor for I(q). The data will be corrected before processing
+        Initialize variables.
+        :param data: data must be of type DataLoader.Data1D
+        :param background: Background value. The data will be corrected before processing
+        :param scale: Scaling factor for I(q). The data will be corrected before processing
         """
         # Background and scale should be private data member if the only way to
 …
     def _get_data(self, data):
         """
+            @note this function must be call before computing any type
+             of invariant
+            @return data= self._scale *data - self._background
+        :note: this function must be call before computing any type
+         of invariant
+        :return: new data = self._scale *data - self._background
         """
         if not issubclass(data.__class__, LoaderData1D):
 …
     def _fit(self, model, qmin=Q_MINIMUM, qmax=Q_MAXIMUM, power=None):
         """
+            fit data with function using
+            data= self._get_data()
+            fx= Functor(data , function)
+            y = data.y
+            slope, constant = linalg.lstsq(y,fx)
+            @param qmin: data first q value to consider during the fit
+            @param qmax: data last q value to consider during the fit
+            @param power : power value to consider for power-law
+            @param function: the function to use during the fit
+            @return a: the scale of the function
+            @return b: the other parameter of the function for guinier will be radius
+                    for power_law will be the power value
+        fit data with function using
+        data = self._get_data()
+        fx = Functor(data , function)
+        y = data.y
+        slope, constant = linalg.lstsq(y,fx)
+        :param qmin: data first q value to consider during the fit
+        :param qmax: data last q value to consider during the fit
+        :param power : power value to consider for power-law
+        :param function: the function to use during the fit
+        :return a: the scale of the function
+        :return b: the other parameter of the function for guinier will be radius
+                for power_law will be the power value
         """
         extrapolator = Extrapolator(data=self._data, model=model)
 …
     def _get_qstar(self, data):
         """
             Compute invariant for pinhole data.
             This invariant is given by:
                 q_star = x0**2 *y0 *dx0 +x1**2 *y1 *dx1
                             + ..+ xn**2 *yn *dxn
+        Compute invariant for pinhole data.
+        This invariant is given by: ::
+            q_star = x0**2 *y0 *dx0 +x1**2 *y1 *dx1
+                        + ..+ xn**2 *yn *dxn
             where n >= len(data.x)-1
             dxi = 1/2*(xi+1 - xi) + (xi - xi-1)
             dx0 = (x1 - x0)/2
             dxn = (xn - xn-1)/2
+            @param data: the data to use to compute invariant.
+            @return q_star: invariant value for pinhole data. q_star > 0
+        :param data: the data to use to compute invariant.
+        :return q_star: invariant value for pinhole data. q_star > 0
         """
         if len(data.x) <= 1 or len(data.y) <= 1 or len(data.x)!= len(data.y):
 …
     def _get_qstar_uncertainty(self, data):
         """
+            Compute invariant uncertainty with with pinhole data.
+            This uncertainty is given as follow:
+               dq_star = math.sqrt[(x0**2*(dy0)*dx0)**2 +
+                    (x1**2 *(dy1)*dx1)**2 + ..+ (xn**2 *(dyn)*dxn)**2 ]
+            where n >= len(data.x)-1
+            dxi = 1/2*(xi+1 - xi) + (xi - xi-1)
+            dx0 = (x1 - x0)/2
+            dxn = (xn - xn-1)/2
+            dyn: error on dy
+            @param data:
+            note: if data doesn't contain dy assume dy= math.sqrt(data.y)
+        Compute invariant uncertainty with with pinhole data.
+        This uncertainty is given as follow: ::
+           dq_star = math.sqrt[(x0**2*(dy0)*dx0)**2 +
+                (x1**2 *(dy1)*dx1)**2 + ..+ (xn**2 *(dyn)*dxn)**2 ]
+        where n >= len(data.x)-1
+        dxi = 1/2*(xi+1 - xi) + (xi - xi-1)
+        dx0 = (x1 - x0)/2
+        dxn = (xn - xn-1)/2
+        dyn: error on dy
+        :param data:
+        :note: if data doesn't contain dy assume dy= math.sqrt(data.y)
         """
         if len(data.x) <= 1 or len(data.y) <= 1 or \
 …
                               q_start=Q_MINIMUM, q_end=Q_MAXIMUM):
         """
             @return extrapolate data create from data
+        :return: extrapolate data create from data
         """
         #create new Data1D to compute the invariant
 …
     def get_data(self):
         """
             @return self._data
+        :return: self._data
         """
         return self._data
 …
     def get_extrapolation_power(self, range='high'):
         """
             return the fitted power for power law function for a given extrapolation range
+        :return: the fitted power for power law function for a given extrapolation range
         """
         if range == 'low':
 …
     def get_qstar_low(self):
         """
             Compute the invariant for extrapolated data at low q range.
             Implementation:
                 data = self._get_extra_data_low()
                 return self._get_qstar()
             @return q_star: the invariant for data extrapolated at low q.
+        Compute the invariant for extrapolated data at low q range.
+        Implementation:
+            data = self._get_extra_data_low()
+            return self._get_qstar()
+        :return q_star: the invariant for data extrapolated at low q.
         """
         # Data boundaries for fitting
 …
     def get_qstar_high(self):
         """
             Compute the invariant for extrapolated data at high q range.
             Implementation:
                 data = self._get_extra_data_high()
                 return self._get_qstar()
             @return q_star: the invariant for data extrapolated at high q.
+        Compute the invariant for extrapolated data at high q range.
+        Implementation:
+            data = self._get_extra_data_high()
+            return self._get_qstar()
+        :return q_star: the invariant for data extrapolated at high q.
         """
         # Data boundaries for fitting
 …
     def get_extra_data_low(self, npts_in=None, q_start=None, npts=20):
         """
             Returns the extrapolated data used for the loew-Q invariant calculation.
             By default, the distribution will cover the data points used for the
             extrapolation. The number of overlap points is a parameter (npts_in).
             By default, the maximum q-value of the distribution will be
             the minimum q-value used when extrapolating for the purpose of the
             invariant calculation.
             @param npts_in: number of data points for which the extrapolated data overlap
             @param q_start: is the minimum value to uses for extrapolated data
             @param npts: the number of points in the extrapolated distribution
+        Returns the extrapolated data used for the loew-Q invariant calculation.
+        By default, the distribution will cover the data points used for the
+        extrapolation. The number of overlap points is a parameter (npts_in).
+        By default, the maximum q-value of the distribution will be
+        the minimum q-value used when extrapolating for the purpose of the
+        invariant calculation.
+        :param npts_in: number of data points for which the extrapolated data overlap
+        :param q_start: is the minimum value to uses for extrapolated data
+        :param npts: the number of points in the extrapolated distribution
         """
 …
     def get_extra_data_high(self, npts_in=None, q_end=Q_MAXIMUM, npts=20):
         """
             Returns the extrapolated data used for the high-Q invariant calculation.
             By default, the distribution will cover the data points used for the
             extrapolation. The number of overlap points is a parameter (npts_in).
             By default, the maximum q-value of the distribution will be Q_MAXIMUM,
             the maximum q-value used when extrapolating for the purpose of the
             invariant calculation.
             @param npts_in: number of data points for which the extrapolated data overlap
             @param q_end: is the maximum value to uses for extrapolated data
             @param npts: the number of points in the extrapolated distribution
+        Returns the extrapolated data used for the high-Q invariant calculation.
+        By default, the distribution will cover the data points used for the
+        extrapolation. The number of overlap points is a parameter (npts_in).
+        By default, the maximum q-value of the distribution will be Q_MAXIMUM,
+        the maximum q-value used when extrapolating for the purpose of the
+        invariant calculation.
+        :param npts_in: number of data points for which the extrapolated data overlap
+        :param q_end: is the maximum value to uses for extrapolated data
+        :param npts: the number of points in the extrapolated distribution
         """
         # Get extrapolation range
 …
     def set_extrapolation(self, range, npts=4, function=None, power=None):
         """
+            Set the extrapolation parameters for the high or low Q-range.
+            Note that this does not turn extrapolation on or off.
+            @param range: a keyword set the type of extrapolation . type string
+            @param npts: the numbers of q points of data to consider for extrapolation
+            @param function: a keyword to select the function to use for extrapolation.
+                of type string.
+            @param power: an power to apply power_low function
+        Set the extrapolation parameters for the high or low Q-range.
+        Note that this does not turn extrapolation on or off.
+        :param range: a keyword set the type of extrapolation . type string
+        :param npts: the numbers of q points of data to consider for extrapolation
+        :param function: a keyword to select the function to use for extrapolation.
+            of type string.
+        :param power: an power to apply power_low function
         """
 …
     def get_qstar(self, extrapolation=None):
         """
+            Compute the invariant of the local copy of data.
+        Compute the invariant of the local copy of data.
+        :param extrapolation: string to apply optional extrapolation
+            @param extrapolation: string to apply optional extrapolation
+            @return q_star: invariant of the data within data's q range
+            @warning: When using setting data to Data1D , the user is responsible of
+        :return q_star: invariant of the data within data's q range
+        :warning: When using setting data to Data1D , the user is responsible of
             checking that the scale and the background are properly apply to the data
         """
         self._qstar = self._get_qstar(self._data)
 …
     def get_surface(self, contrast, porod_const, extrapolation=None):
         """
+            Compute the specific surface from the data.
+            Implementation:
+              V=  self.get_volume_fraction(contrast, extrapolation)
+              Compute the surface given by:
+                surface = (2*pi *V(1- V)*porod_const)/ q_star
+            @param contrast: contrast value to compute the volume
+            @param porod_const: Porod constant to compute the surface
+            @param extrapolation: string to apply optional extrapolation
+            @return: specific surface
+        Compute the specific surface from the data.
+        Implementation::
+          V =  self.get_volume_fraction(contrast, extrapolation)
+          Compute the surface given by:
+            surface = (2*pi *V(1- V)*porod_const)/ q_star
+        :param contrast: contrast value to compute the volume
+        :param porod_const: Porod constant to compute the surface
+        :param extrapolation: string to apply optional extrapolation
+        :return: specific surface
         """
         # Compute the volume
 …
     def get_volume_fraction(self, contrast, extrapolation=None):
         """
             Compute volume fraction is deduced as follow:
+        Compute volume fraction is deduced as follow: ::
             q_star = 2*(pi*contrast)**2* volume( 1- volume)
             for k = 10^(-8)*q_star/(2*(pi*|contrast|)**2)
 …
             the result returned will be 0 <= volume <= 1
+            @param contrast: contrast value provides by the user of type float.
+                     contrast unit is 1/A^(2)= 10^(16)cm^(2)
+            @param extrapolation: string to apply optional extrapolation
+            @return: volume fraction
+            @note: volume fraction must have no unit
+        :param contrast: contrast value provides by the user of type float.
+                 contrast unit is 1/A^(2)= 10^(16)cm^(2)
+        :param extrapolation: string to apply optional extrapolation
+        :return: volume fraction
+        :note: volume fraction must have no unit
         """
         if contrast <= 0:
 …
     def get_qstar_with_error(self, extrapolation=None):
         """
+            Compute the invariant uncertainty.
+            This uncertainty computation depends on whether or not the data is
+            smeared.
+            @param extrapolation: string to apply optional extrapolation
+            @return: invariant, the invariant uncertainty
+        Compute the invariant uncertainty.
+        This uncertainty computation depends on whether or not the data is
+        smeared.
+        :param extrapolation: string to apply optional extrapolation
+        :return: invariant, the invariant uncertainty
         """
         self.get_qstar(extrapolation)
 …
     def get_volume_fraction_with_error(self, contrast, extrapolation=None):
         """
+            Compute uncertainty on volume value as well as the volume fraction
+            This uncertainty is given by the following equation:
+        Compute uncertainty on volume value as well as the volume fraction
+        This uncertainty is given by the following equation: ::
             dV = 0.5 * (4*k* dq_star) /(2* math.sqrt(1-k* q_star))
 …
             dq_star: the invariant uncertainty
             dV: the volume uncertainty
+            The uncertainty will be set to -1 if it can't be computed.
+            @param contrast: contrast value
+            @param extrapolation: string to apply optional extrapolation
+            @return: V, dV = volume fraction, error on volume fraction
+        The uncertainty will be set to -1 if it can't be computed.
+        :param contrast: contrast value
+        :param extrapolation: string to apply optional extrapolation
+        :return: V, dV = volume fraction, error on volume fraction
         """
         volume = self.get_volume_fraction(contrast, extrapolation)
 …
     def get_surface_with_error(self, contrast, porod_const, extrapolation=None):
         """
             Compute uncertainty of the surface value as well as the surface value.
             The uncertainty is given as follow:
+        Compute uncertainty of the surface value as well as the surface value.
+        The uncertainty is given as follow: ::
             dS = porod_const *2*pi[( dV -2*V*dV)/q_star
                  + dq_star(v-v**2)
 …
             V: the volume fraction value
             dV: the volume uncertainty
+            @param contrast: contrast value
+            @param porod_const: porod constant value
+            @param extrapolation: string to apply optional extrapolation
+            @return S, dS: the surface, with its uncertainty
+        :param contrast: contrast value
+        :param porod_const: porod constant value
+        :param extrapolation: string to apply optional extrapolation
+        :return S, dS: the surface, with its uncertainty
         """
         # We get the volume fraction, with error

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Changeset a45622a in sasview for Invariant

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Invariant/invariant.py

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