From 1c99ab428d779f54402521618ad95fbe8b98041b Mon Sep 17 00:00:00 2001 From: smalex-z Date: Thu, 6 Jul 2023 15:23:43 -0400 Subject: [PATCH 01/33] Updated Rg-Mass and RG --- .../GenericScatteringCalculator.py | 68 +- .../UI/GenericScatteringCalculator.ui | 3437 +++++++++-------- 2 files changed, 1783 insertions(+), 1722 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 6a8c37c183..7f2235e738 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -140,6 +140,9 @@ def __init__(self, parent=None): self.txtMy.textChanged.connect(self.check_for_magnetic_controls) self.txtMz.textChanged.connect(self.check_for_magnetic_controls) + #check for SLD changes + self.txtSolventSLD.editingFinished.connect(self.update_Rg) + #update coord display self.txtEnvYaw.textChanged.connect(self.update_coords) self.txtEnvPitch.textChanged.connect(self.update_coords) @@ -862,47 +865,78 @@ def update_gui(self): self.txtYstepsize.setText(GuiUtils.formatValue(self.mag_sld_data.ystepsize)) self.txtZstepsize.setText(GuiUtils.formatValue(self.mag_sld_data.zstepsize)) # otherwise leave as set since editable by user + self.update_Rg() + # If nodes or stepsize changed then this may effect what values are allowed + self.gui_text_changed(sender=self.txtNoQBins) + self.gui_text_changed(sender=self.txtQxMax) + + def update_Rg(self): # update the value of the Radius of Gyration with values from the loaded data if self.is_nuc: if self.nuc_sld_data.is_elements: - self.txtROG.setText(str("N/A for Elements")) + self.txtRgMass.setText(str("N/A")) + self.txtRG.setText(str("N/A ")) + logging.info("SasView does not support computation of Radius of Gyration for elements.") else: - self.txtROG.setText(self.radius_of_gyration() + " Å") + threads.deferToThread(self.radius_of_gyration) + elif self.is_mag: - self.txtROG.setText(str("N/A for magnetic data")) + self.txtRgMass.setText(str("N/A")) + self.txtRG.setText(str("N/A")) + logging.info("SasView does not support computation of Radius of Gyration for Magnetic Data.") else: - self.txtROG.setText(str("N/A for no data")) + self.txtRgMass.setText(str("no data")) + self.txtRG.setText(str("no data")) - - # If nodes or stepsize changed then this may effect what values are allowed - self.gui_text_changed(sender=self.txtNoQBins) - self.gui_text_changed(sender=self.txtQxMax) def radius_of_gyration(self): #Calculate Center of Mass(CoM) First CoM = self.centerOfMass() #Now Calculate RoG - RoGNumerator = RoGDenominator = 0.0 + RGNumerator = RGDenominator = RgMassNum = RgMassDen = 0.0 for i in range(len(self.nuc_sld_data.pos_x)): coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] + atom = periodictable.formula(self.nuc_sld_data.pix_symbol[i]) - #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c + #denom - if index is 0 calculate with mass, otherwise if index is 1 use effective Coherent Scattering Length(fm) adjusted for solvent sld + mass = atom.mass + + #adjust for solvent sld + sld = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer + solvent_sld = (atom.volume() * 10**24 * float(self.txtSolventSLD.text())) * 10**5 #vol in cm^3, solventSLD in Angstrom^-2 + + contrastSLD = sld - solvent_sld #fentometer #Calculate the Magnitude of the Coordinate vector for the atom and the center of mass MagnitudeOfCoM = numpy.sqrt(numpy.power(CoM[0]-coordinates[0],2) + numpy.power(CoM[1]-coordinates[1],2) + numpy.power(CoM[2]-coordinates[2],2)) - #Calculate Rate of Gyration (Squared) with the formular - RoGNumerator += cohB * (numpy.power(MagnitudeOfCoM,2)) - RoGDenominator += cohB + #Calculate Rate of Gyration (Squared) with the formula + RgMassNum += mass * (numpy.power(MagnitudeOfCoM,2)) + RgMassDen += mass + RGNumerator += contrastSLD * (numpy.power(MagnitudeOfCoM,2)) + RGDenominator += contrastSLD - #Avoid division by zero - May occur through contrast matching - RoG = str(round(numpy.sqrt(RoGNumerator/RoGDenominator),1)) if RoGDenominator != 0 else "NaN" + if RgMassDen <= 0: #Should never happen as there are no zero or negative mass atoms + rgMassValue = "NaN" + logging.warning("Atomic Mass is zero for all atoms in the system.") + else: + rgMassValue = (str(round(numpy.sqrt(RgMassNum/RgMassDen),1)) + " Å") - return RoG + #Avoid division by zero - May occur through contrast matching + if RGDenominator == 0: + rGValue = "NaN" + logging.warning("Effective Coherent Scattering Length is zero for all atoms in the system.") + elif (RGNumerator/RGDenominator) < 0: + rGValue = (str(round(numpy.sqrt(-RGNumerator/RGDenominator),1)) + " Å") + logging.warning("Radius of Gyration Squared is negative. R(G)^2 is assumed to be |R(G)|* R(G).") + else: + rGValue = (str(round(numpy.sqrt(RGNumerator/RGDenominator),1)) + " Å") + + self.txtRgMass.setText(rgMassValue) + self.txtRG.setText(rGValue) def centerOfMass(self): """Calculate Center of Mass(CoM) of provided atom""" diff --git a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui index e5189be3e8..9de9a45a52 100644 --- a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui +++ b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui @@ -36,26 +36,163 @@ :/res/ball.ico:/res/ball.ico - - + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Close the calculator. + + + Close + + + + 17 + 16 + + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Reset the interface to its default values + + + Reset + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Display 'Help' information about the calculator + + + Help + + + false + + + + + + + + 0 + 0 + + + + <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> + + + Compute + + + false + + + + + + + + + + 0 + 30 + + + + + false + + + + Verification Error + + + + + + Qt::AlignHCenter + + + true + + + + + Qt::Horizontal - 3 + 0 20 - - - - Qt::Vertical - - - @@ -63,967 +200,399 @@ - - + + false - SLD Data File + Coordinate System Info - - - - - - - - false - - - - <html><head/><body><p>Nuclear data used to simulate SANS.</p></body></html> - - - Nuclear Data - - - - - - - - - - - - - - - 0 - 0 - - - - - 151 - 0 - - - - - false - - - - Display name of loaded datafile. - - - No File Loaded - - - - - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Only .txt, .sld, .vtk and .pdb datafile formats are supported. </p><p>Load Nuclear sld data.</p></body></html> - - - Load - - - false - - - - - - - - false - - - - <html><head/><body><p>Magnetic data used to simulate SANS.</p></body></html> - - - Magnetic Data - - - - - - - - - - - - - - - 0 - 0 - - - - - 151 - 0 - - - - - false - - - - Display name of loaded datafile. - - - No File Loaded - - - - - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Only .txt, .omf, .vtk and .sld datafile formats are supported. </p><p>Load Magnetic sld data.</p></body></html> - - - Load - - - false - - - - - - - - false - - - - <html><head/><body><p>Default shape of the sample.</p></body></html> - - - Shape - - - - - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Select the default shape of the sample.</p></body></html> - - - - Rectangular - - - - - - - - true - - - - 0 - 0 - - - - - 80 - 23 - - - - - false - - - - <html><head/><body><p>Generate a 3D plot with arrows for the magnetic vectors.</p><p>It is not recommanded for a large number of pixels.</p></body></html> - - - Draw - - - false - - - - - - - - - - - - - 0 - 30 - - - - - false - - - - Verification Error - - - - - - Qt::AlignHCenter - - - true - - - - - - - - false - - - - SLD Pixel Info - - - - - - - false - - - - Number of pixels. -Not editable. - - - No. of Pixels - - - - - - - false - - - - 110 - 27 - - - - - false - - - - 1000 - - - true - - - - - + + + false - Mean SLD + Environment Coordinates (uvw) - + - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> - - - Mx - - - - - - - - 70 - 18 - - - - - false - - - - x component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> - - - My - - - - - - - - 70 - 18 - - - - - false - - - - y component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> - - - Mz - - - - - - - - 70 - 18 - - - - - false - - - - z component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> - - - Nucl. - - - - - - - - 70 - 18 - - - - - false - - - - 6.97e-06 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - + + + + false + + + + <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + Yaw + + - - - - - - - - false - - - - Nodes - - - - - - - - - false - - - - xnodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - - - - - false - - - - ynodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - - - - - false - - - - znodes - - - - - - - - 56 - 18 - - - - - false - - - - 10 - - - - + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + Pitch + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + Roll + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + - - + + false - Step Size + Sample Coordinates (xyz) - + - - - - - - false - - - - xstepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - - - - - false - - - - ystepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - - - - - false - - - - zstepsize - - - - - - - - 50 - 18 - - - - - false - - - - 6 - - - - - - - - false - - - - Å - - - - + + + + false + + + + <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Yaw + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Pitch + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>The roll angle of the sample coordinates from the environment coordinates.</p></body></html> + + + Roll + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>The roll angle of the sample coordinates from the enivronment coordinates.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + - - - - true - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Draw a scatter plot for sld profile (without arrows)</p></body></html> - - - Draw Points - - - false - - - - - - - Qt::Horizontal - - - - 7 - 20 - - - - - - - - false - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Save the sld data as sld format.</p></body></html> - - - Save SLD Data - - - false - - - - cmdDrawpoints - cmdSave - lblNoPixels - txtNoPixels - groupBox_5 - groupBox_6 - groupBox_Stepsize - + - - - - - 0 - 0 - - - - - 155 - 23 - - - - - 155 - 26 - - - - <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> - - - - Fixed orientation - - - - - Debye full avg. - - - - - Full avg. w/ β(Q) - - - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - + + Qt::Horizontal - 0 + 3 20 - - + + false - Q Range + SLD Data File - + - - - + + + false + + <html><head/><body><p>Nuclear data used to simulate SANS.</p></body></html> + - <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + Nuclear Data - - + + + + + + + + + + + + 0 + 0 + + - 0 - 18 + 151 + 0 @@ -1031,48 +600,105 @@ Not editable. false + + Display name of loaded datafile. + - 0.3 + No File Loaded + + + + + + + + 0 + 0 + + + + + 80 + 23 + + + + + false + + + + <html><head/><body><p>Only .txt, .sld, .vtk and .pdb datafile formats are supported. </p><p>Load Nuclear sld data.</p></body></html> + + + Load + + + false - + false - <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> + <html><head/><body><p>Magnetic data used to simulate SANS.</p></body></html> - Qx (Qy) Max + Magnetic Data - - + + + + + + + + + + + + 0 + 0 + + + + + 151 + 0 + + false - Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. -Number of Qbins &isin; [2, 1000]. + Display name of loaded datafile. - No. of Qx (Qy) bins + No File Loaded - - + + + + + 0 + 0 + + - 0 - 18 + 80 + 23 @@ -1080,8 +706,85 @@ Number of Qbins &isin; [2, 1000]. false + + <html><head/><body><p>Only .txt, .omf, .vtk and .sld datafile formats are supported. </p><p>Load Magnetic sld data.</p></body></html> + - 30 + Load + + + false + + + + + + + + false + + + + <html><head/><body><p>Default shape of the sample.</p></body></html> + + + Shape + + + + + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Select the default shape of the sample.</p></body></html> + + + + Rectangular + + + + + + + + true + + + + 0 + 0 + + + + + 80 + 23 + + + + + false + + + + <html><head/><body><p>Generate a 3D plot with arrows for the magnetic vectors.</p><p>It is not recommanded for a large number of pixels.</p></body></html> + + + Draw + + + false @@ -1090,192 +793,33 @@ Number of Qbins &isin; [2, 1000]. - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Close the calculator. - - - Close - - - - 17 - 16 - - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Reset the interface to its default values - - - Reset - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Display 'Help' information about the calculator - - - Help - - - false - - - - - - - - 0 - 0 - - - - <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> - - - Compute - - - false - - - - - - - + + false - Input Parameters + Q Range - + - - - QLayout::SetMinimumSize - - - - - - false - - - - Parameter - - - - - - - - false - - - - Value - - - - - - - - false - - - - Unit - - - - - + + + false - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - Up_frac_in + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> - + 0 @@ -1287,672 +831,1091 @@ Number of Qbins &isin; [2, 1000]. false - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> - - - 1.0 - - - - - - - - false - - - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - Up_frac_out + 0.3 - - - - - 0 - 18 - - + + false - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> + <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> - 1.0 + Qx (Qy) Max - - + + false - <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. +Number of Qbins &isin; [2, 1000]. - Up_theta + No. of Qx (Qy) bins - - + + 0 18 - - - false - - - - <html><head/><body><p>Polarization angle.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_phi - - - - - false - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Polarization angle.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - 0 - 18 - - - - - false - - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>cm<span style=" vertical-align:super;">-1</span></p></body></html> - - - - - - - - false - - - - Scale - - - - - - - - 0 - 18 - - - - - false - - - - 1.0 - - - - - - - - false - - - - Solvent_SLD - - - - - - - - 0 - 18 - - - - - false - - - - 0.0 - - - - - - - - false - - - - Default total volume calculated from the pixel information (or natural density for pdb file). - - - Total volume - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Default total volume calculated from the pixel information (or natural density for pdb file)</p></body></html> - - - 216000.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">3</span></p></body></html> - - - - - - - - false - - - - Background - - - - - - - - 0 - 0 - - - - - 0 - 0 - - - - - 0 - 0 - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - false - - - 0 - - - -1 + 30 - - - - - - - - false - - - - Coordinate System Info - - - - + + + + + + + Qt::Vertical + + + + + + + + + + + false + + + + SLD Pixel Info + + + + + + + false + + + + Number of pixels. +Not editable. + + + No. of Pixels + + + + + + + false + + + + 110 + 27 + + + + + false + + + + 1000 + + + true + + + + + + + + false + + + + Mean SLD + + + + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> + + + Mx + + + + + + + + 70 + 18 + + + + + false + + + + x component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> + + + My + + + + + + + + 70 + 18 + + + + + false + + + + y component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> + + + Mz + + + + + + + + 70 + 18 + + + + + false + + + + z component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> + + + Nucl. + + + + + + + + 70 + 18 + + + + + false + + + + 6.97e-06 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + + + + + + false + + + + Nodes + + + + + + + + + false + + + + xnodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + false + + + + ynodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + false + + + + znodes + + + + + + + + 56 + 18 + + + + + false + + + + 10 + + + + + + + + + + false - Environment Coordinates (uvw) + Step Size - + - - - - false - - - - <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Yaw - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The yaw angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Pitch - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The pitch angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - Roll - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The roll angle of the environment coordinates from the beamline coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - + + + + + + false + + + + xstepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + + + + + false + + + + ystepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + + + + + false + + + + zstepsize + + + + + + + + 50 + 18 + + + + + false + + + + 6 + + + + + + + + false + + + + Å + + + + - - + + + + true + + + + 0 + 0 + + false - - Sample Coordinates (xyz) + + <html><head/><body><p>Draw a scatter plot for sld profile (without arrows)</p></body></html> + + + Draw Points + + + false + + + + + + + Qt::Horizontal + + + + 7 + 20 + + + + + + + + false + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Save the sld data as sld format.</p></body></html> + + + Save SLD Data + + + false - - - - - - false - - - - <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Yaw - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The yaw angle of the sample coordinates from the environment coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Pitch - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The pitch angle of the sample coordinates from the environment coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>The roll angle of the sample coordinates from the environment coordinates.</p></body></html> - - - Roll - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>The roll angle of the sample coordinates from the enivronment coordinates.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - + cmdDrawpoints + cmdSave + lblNoPixels + txtNoPixels + groupBox_5 + groupBox_6 + groupBox_Stepsize + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + + false + + + + Input Parameters + + + + + + QLayout::SetMinimumSize + + + + + + false + + + + Parameter + + + + + + + + false + + + + Value + + + + + + + + false + + + + Unit + + + + + + + + false + + + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_frac_in + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> + + + 1.0 + + + + + + + + false + + + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_frac_out + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> + + + 1.0 + + + + + + + + false + + + + <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_theta + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Polarization angle.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_phi + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Polarization angle.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + 0 + 18 + + + + + false + + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>cm<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + + + + false + + + + Scale + + + + + + + + 0 + 18 + + + + + false + + + + 1.0 + + + + + + + + false + + + + Solvent_SLD + + + + + + + + 0 + 18 + + + + + false + + + + 0.0 + + + + + + + + false + + + + Default total volume calculated from the pixel information (or natural density for pdb file). + + + Total volume + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Default total volume calculated from the pixel information (or natural density for pdb file)</p></body></html> + + + 216000.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">3</span></p></body></html> + + + + + + + + false + + + + Background + + + + + + + + 0 + 0 + + + + + 0 + 0 + + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + false + + + 0 + + + -1 + + + + + + - - + + Qt::Horizontal @@ -1965,25 +1928,90 @@ Number of Qbins &isin; [2, 1000]. - - - - - Radius of Gyration - - + + + + 0 + 0 + + + + + 155 + 23 + + + + + 155 + 26 + + + + <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> + + + + Fixed orientation + - - - - false - - - 0 - - + + + Debye full avg. + - + + + Full avg. w/ β(Q) + + + + + + + + Radius of Gyration + + + + + + false + + + 0 + + + + + + + RG - SLD + + + + + + + + + + Rg - Mass + + + + + + + false + + + 0 + + + + + @@ -2006,7 +2034,6 @@ Number of Qbins &isin; [2, 1000]. txtTotalVolume txtNoQBins txtQxMax - cbOptionsCalc txtNoPixels txtMx txtMy From fd98ffba120a15a24fb6f48eb854f556a945f160 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Fri, 7 Jul 2023 09:51:39 -0400 Subject: [PATCH 02/33] removed Solvent SLD from RG Calc. --- .../qtgui/Calculators/GenericScatteringCalculator.py | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 7f2235e738..cc2f487b2a 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -141,7 +141,8 @@ def __init__(self, parent=None): self.txtMz.textChanged.connect(self.check_for_magnetic_controls) #check for SLD changes - self.txtSolventSLD.editingFinished.connect(self.update_Rg) + #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. + # self.txtSolventSLD.editingFinished.connect(self.update_Rg) #update coord display self.txtEnvYaw.textChanged.connect(self.update_coords) @@ -901,14 +902,16 @@ def radius_of_gyration(self): coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] atom = periodictable.formula(self.nuc_sld_data.pix_symbol[i]) - #denom - if index is 0 calculate with mass, otherwise if index is 1 use effective Coherent Scattering Length(fm) adjusted for solvent sld mass = atom.mass #adjust for solvent sld sld = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer - solvent_sld = (atom.volume() * 10**24 * float(self.txtSolventSLD.text())) * 10**5 #vol in cm^3, solventSLD in Angstrom^-2 + solvent_sld = (atom.volume() * 10**24 * float(self.txtSolventSLD.text())) * 10**5 #vol in cm^3, solventSLD in Angstrom^-2 NOTE: atom.volume() is an approximation, will not work accurately - contrastSLD = sld - solvent_sld #fentometer + + #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. + # contrastSLD = sld - solvent_sld #fentometer + contrastSLD = sld #fentometer #Calculate the Magnitude of the Coordinate vector for the atom and the center of mass MagnitudeOfCoM = numpy.sqrt(numpy.power(CoM[0]-coordinates[0],2) + numpy.power(CoM[1]-coordinates[1],2) + numpy.power(CoM[2]-coordinates[2],2)) From 6bc4297d2b63320d55d47d83fa6a044912dab72f Mon Sep 17 00:00:00 2001 From: smalex-z Date: Fri, 7 Jul 2023 10:22:20 -0400 Subject: [PATCH 03/33] Adjusted Rg Layout and added tooltips --- .../GenericScatteringCalculator.py | 4 +- .../UI/GenericScatteringCalculator.ui | 39 +++++++++++-------- 2 files changed, 25 insertions(+), 18 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index cc2f487b2a..976fa19da4 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -887,8 +887,8 @@ def update_Rg(self): self.txtRG.setText(str("N/A")) logging.info("SasView does not support computation of Radius of Gyration for Magnetic Data.") else: - self.txtRgMass.setText(str("no data")) - self.txtRG.setText(str("no data")) + self.txtRgMass.setText(str("No Data")) + self.txtRG.setText(str("No Data")) def radius_of_gyration(self): diff --git a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui index 9de9a45a52..dd0248e208 100644 --- a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui +++ b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui @@ -1973,30 +1973,23 @@ Not editable. Radius of Gyration - - - - false + + + + Radius of Gyration, calculated with the mass of each atom. - 0 + Rg - Mass - - - RG - SLD + + + false - - - - - - - - Rg - Mass + 0 @@ -2010,6 +2003,20 @@ Not editable. + + + + + + + Guinier Radius - Radius of Gyration based on Scattering Length Density +NOTE: Currently not impacted by Solvent SLD + + + RG - SLD + + + From 5ee23737fc8e21cddb2c4960d84713e4639d7f51 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Mon, 10 Jul 2023 10:53:16 -0400 Subject: [PATCH 04/33] combined bQ & log Space calc. --- .../GenericScatteringCalculator.py | 54 +++++++++++--- .../UI/GenericScatteringCalculator.ui | 72 +++++++++++++++---- 2 files changed, 103 insertions(+), 23 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 976fa19da4..b71f1b015e 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -5,6 +5,7 @@ import logging import time import timeit +import math from scipy.spatial.transform import Rotation @@ -37,7 +38,6 @@ _Q1D_MIN = 0.001 - class GenericScatteringCalculator(QtWidgets.QDialog, Ui_GenericScatteringCalculator): trigger_plot_3d = QtCore.Signal() @@ -101,7 +101,7 @@ def __init__(self, parent=None): # code to highlight incompleted values in the GUI and prevent calculation # list of lineEdits to be checked self.lineEdits = [self.txtUpFracIn, self.txtUpFracOut, self.txtUpTheta, self.txtUpPhi, self.txtBackground, - self.txtScale, self.txtSolventSLD, self.txtTotalVolume, self.txtNoQBins, self.txtQxMax, + self.txtScale, self.txtSolventSLD, self.txtTotalVolume, self.txtNoQBins, self.txtQxMax, self.txtQxMin, self.txtMx, self.txtMy, self.txtMz, self.txtNucl, self.txtXnodes, self.txtYnodes, self.txtZnodes, self.txtXstepsize, self.txtYstepsize, self.txtZstepsize, self.txtEnvYaw, self.txtEnvPitch, self.txtEnvRoll, self.txtSampleYaw, self.txtSamplePitch, self.txtSampleRoll] @@ -224,7 +224,12 @@ def __init__(self, parent=None): validat_regex_q = QtCore.QRegularExpression(r'^1000$|^[+]?(\d{1,3}([.]\d+)?)$') self.txtQxMax.setValidator(QtGui.QRegularExpressionValidator(validat_regex_q, self.txtQxMax)) - + + # 0 < Qmin <= 1000 + validat_regex_q = QtCore.QRegularExpression(r'^1000$|^[+]?(\d{1,3}([.]\d+)?)$') + self.txtQxMin.setValidator(QtGui.QRegularExpressionValidator(validat_regex_q, + self.txtQxMin)) + # 2 <= Qbin and nodes integers < 1000 validat_regex_int = QtCore.QRegularExpression(r'^[2-9]|[1-9]\d{1,2}$') self.txtNoQBins.setValidator(QtGui.QRegularExpressionValidator(validat_regex_int, @@ -452,10 +457,24 @@ def gui_text_changed(self, sender): zstepsize = float(self.txtZstepsize.text()) value = float(str(self.txtQxMax.text())) max_q = numpy.pi / (max(xstepsize, ystepsize, zstepsize)) - if value <= 0 or value > max_q: + if value <= 0 or value > max_q or value < float(self.txtQxMin.text()): self.txtQxMax.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) else: self.txtQxMax.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) + #if 2D scattering, program sets qmin to -qmax + if not self.is_avg: + self.txtQxMin.setText(str(-value)) + elif sender == self.txtQxMin: + xstepsize = float(self.txtXstepsize.text()) + ystepsize = float(self.txtYstepsize.text()) + zstepsize = float(self.txtZstepsize.text()) + value = float(str(self.txtQxMin.text())) + min_q = numpy.pi / (min(xstepsize, ystepsize, zstepsize)) + if self.is_avg: # if 2d scattering, program sets qmin so ignore warnings + if value <= 0 or value > min_q or value > float(self.txtQxMax.text()): + self.txtQxMin.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) + else: + self.txtQxMin.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) @@ -581,11 +600,19 @@ def change_is_avg(self): self.txtMx.setText("0.0") self.txtMy.setText("0.0") self.txtMz.setText("0.0") + self.txtQxMin.setEnabled(True) + self.txtQxMin.setText(str(float(self.txtQxMax.text())*.001)) + self.checkboxLogSpace.setChecked(True) + self.checkboxLogSpace.setEnabled(True) # If not averaging then re-enable the magnetic sld textboxes else: self.txtMx.setEnabled(True) self.txtMy.setEnabled(True) self.txtMz.setEnabled(True) + self.txtQxMin.setEnabled(False) + self.txtQxMin.setText(str(float(self.txtQxMax.text())*-1)) + self.checkboxLogSpace.setChecked(False) + self.checkboxLogSpace.setEnabled(False) def check_for_magnetic_controls(self): if self.txtMx.hasAcceptableInput() and self.txtMy.hasAcceptableInput() and self.txtMz.hasAcceptableInput(): @@ -871,6 +898,8 @@ def update_gui(self): # If nodes or stepsize changed then this may effect what values are allowed self.gui_text_changed(sender=self.txtNoQBins) self.gui_text_changed(sender=self.txtQxMax) + self.gui_text_changed(sender=self.txtQxMin) + def update_Rg(self): # update the value of the Radius of Gyration with values from the loaded data @@ -990,6 +1019,7 @@ def update_geometry_effects(self): # If nodes or stepsize changed then this may effect what values are allowed self.gui_text_changed(sender=self.txtNoQBins) self.gui_text_changed(sender=self.txtQxMax) + self.gui_text_changed(sender=self.txtQxMin) def write_new_values_from_gui(self): """Update parameters in model using modified inputs from GUI @@ -1055,6 +1085,7 @@ def onReset(self): self.txtTotalVolume.setText("216000.0") self.txtNoQBins.setText("30") self.txtQxMax.setText("0.3") + self.txtQxMin.setText("0.0003") self.txtNoPixels.setText("1000") self.txtMx.setText("0.0") self.txtMy.setText("0.0") @@ -1201,12 +1232,13 @@ def _create_default_1d_data(self): residuals.dxw = None """ self.qmax_x = float(self.txtQxMax.text()) + self.qmin_x = float(self.txtQxMin.text()) self.npts_x = int(self.txtNoQBins.text()) # Default values xmax = self.qmax_x - xmin = self.qmax_x * _Q1D_MIN + xmin = self.qmin_x qstep = self.npts_x - x = numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) + x = numpy.logspace(start=math.log(xmin,10), stop=math.log(xmax,10), num=qstep, endpoint=True) if self.checkboxLogSpace.isChecked() else numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) # store x and y bin centers in q space y = numpy.ones(len(x)) dy = numpy.zeros(len(x)) @@ -1486,16 +1518,16 @@ def create_betaPlot(self): # Default values xmax = self.qmax_x - xmin = self.qmax_x * _Q1D_MIN + xmin = self.qmin_x qstep = self.npts_x - currentQValue = [] + #array of Q values + qX = numpy.logspace(start=math.log(xmin,10), stop=math.log(xmax,10), num=qstep, endpoint=True) if self.checkboxLogSpace.isChecked() else numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) + formFactor = self.data_to_plot for a in range(self.npts_x): fQ = 0 - currentQValue.append(xmin + (xmax - xmin)/(self.npts_x-1)*a) - for b in range(len(self.nuc_sld_data.pos_x)): #atoms atomName = str(self.nuc_sld_data.pix_symbol[b]) @@ -1512,7 +1544,7 @@ def create_betaPlot(self): magnitudeRelativeCoordinate = numpy.sqrt(r_x**2 + r_y**2 + r_z**2) - fQ += (cohB * (numpy.sin(currentQValue[a] * magnitudeRelativeCoordinate) / (currentQValue[a] * magnitudeRelativeCoordinate))) + fQ += (cohB * (numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate))) #Beta Q Calculation self.data_betaQ.append((fQ**2)/(formFactor[a])) diff --git a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui index dd0248e208..2284d8e50b 100644 --- a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui +++ b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui @@ -806,18 +806,6 @@ - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> - - - @@ -836,6 +824,18 @@ + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + @@ -885,8 +885,56 @@ Number of Qbins &isin; [2, 1000]. + + + + <html><head/><body><p>Minimum value of Q<span style=" vertical-align:sub;">x,y </span></p><p>Default Values- 2D: [-1 * QMax]; 1D: [.001 * QMax]; </p><p>Q<span style=" vertical-align:sub;">x,ymin </span>∈ ]0, 1000].</p></body></html> + + + Qx (Qy) Min + + + + + + + + 0 + 18 + + + + + false + + + + -0.3 + + + 3 + + + + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + + + <html><head/><body><p>Checking this box will use Log Spacing between the Qx Values rather than Linear Spacing.</p></body></html> + + + Log Spacing + + + From 4d9d2d910c4a0690070bebe0b2996c31d65062b2 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Tue, 18 Jul 2023 12:55:22 -0400 Subject: [PATCH 05/33] Plugin Models (w/o S(Q)) --- .../GenericScatteringCalculator.py | 137 +- .../UI/GenericScatteringCalculator.ui | 1718 +++++++++-------- 2 files changed, 1014 insertions(+), 841 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index b71f1b015e..7051d92989 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -22,9 +22,11 @@ import periodictable import sas.qtgui.Utilities.GuiUtils as GuiUtils +import sas.qtgui.Utilities.TabbedModelEditor as TabbedModelEditor from sas.qtgui.Utilities.GenericReader import GenReader from sasdata.dataloader.data_info import Detector, Source from sas.sascalc.calculator import sas_gen +from sas.sascalc.fit import models from sas.qtgui.Plotting.PlotterBase import PlotterBase from sas.qtgui.Plotting.Plotter2D import Plotter2D from sas.qtgui.Plotting.Plotter import Plotter @@ -123,6 +125,7 @@ def __init__(self, parent=None): # checkboxes self.checkboxNucData.stateChanged.connect(self.change_data_type) self.checkboxMagData.stateChanged.connect(self.change_data_type) + self.checkboxPluginModel.stateChanged.connect(self.update_file_name) self.cmdDraw.clicked.connect(lambda: self.plot3d(has_arrow=True)) self.cmdDrawpoints.clicked.connect(lambda: self.plot3d(has_arrow=False)) @@ -234,6 +237,10 @@ def __init__(self, parent=None): validat_regex_int = QtCore.QRegularExpression(r'^[2-9]|[1-9]\d{1,2}$') self.txtNoQBins.setValidator(QtGui.QRegularExpressionValidator(validat_regex_int, self.txtNoQBins)) + + # Plugin File Name + rx = QtCore.QRegularExpression("^[A-Za-z0-9_]*$") + self.txtFileName.setValidator(QtGui.QRegularExpressionValidator(rx)) self.txtXnodes.setValidator( QtGui.QRegularExpressionValidator(validat_regex_int, self.txtXnodes)) @@ -464,17 +471,16 @@ def gui_text_changed(self, sender): #if 2D scattering, program sets qmin to -qmax if not self.is_avg: self.txtQxMin.setText(str(-value)) - elif sender == self.txtQxMin: + elif sender == self.txtQxMin and self.is_avg: xstepsize = float(self.txtXstepsize.text()) ystepsize = float(self.txtYstepsize.text()) zstepsize = float(self.txtZstepsize.text()) value = float(str(self.txtQxMin.text())) min_q = numpy.pi / (min(xstepsize, ystepsize, zstepsize)) - if self.is_avg: # if 2d scattering, program sets qmin so ignore warnings - if value <= 0 or value > min_q or value > float(self.txtQxMax.text()): - self.txtQxMin.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) - else: - self.txtQxMin.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) + if value <= 0 or value > min_q or value > float(self.txtQxMax.text()): + self.txtQxMin.setStyleSheet(self.TEXTBOX_WARNING_STYLESTRING) + else: + self.txtQxMin.setStyleSheet(self.TEXTBOX_DEFAULT_STYLESTRING) @@ -574,6 +580,9 @@ def update_cbOptionsCalc_visibility(self): self.txtMx.setEnabled(not self.is_mag) self.txtMy.setEnabled(not self.is_mag) self.txtMz.setEnabled(not self.is_mag) + self.txtQxMin.setEnabled(not self.is_mag) + self.checkboxLogSpace.setChecked(not self.is_mag) + self.checkboxLogSpace.setEnabled(not self.is_mag) def change_is_avg(self): @@ -604,6 +613,7 @@ def change_is_avg(self): self.txtQxMin.setText(str(float(self.txtQxMax.text())*.001)) self.checkboxLogSpace.setChecked(True) self.checkboxLogSpace.setEnabled(True) + self.checkboxPluginModel.setEnabled(True) # If not averaging then re-enable the magnetic sld textboxes else: self.txtMx.setEnabled(True) @@ -613,6 +623,9 @@ def change_is_avg(self): self.txtQxMin.setText(str(float(self.txtQxMax.text())*-1)) self.checkboxLogSpace.setChecked(False) self.checkboxLogSpace.setEnabled(False) + self.checkboxPluginModel.setEnabled(False) + self.checkboxPluginModel.setChecked(False) + self.txtFileName.setEnabled(False) def check_for_magnetic_controls(self): if self.txtMx.hasAcceptableInput() and self.txtMy.hasAcceptableInput() and self.txtMz.hasAcceptableInput(): @@ -1499,6 +1512,9 @@ def complete(self, input, update=None): if self.is_beta: self.create_betaPlot() + if self.checkboxPluginModel.isChecked(): + self.writePlugin() + self.cmdCompute.setText('Compute') self.cmdCompute.setToolTip("

Compute the scattering pattern and display 1D or 2D plot depending on the settings.

") self.cmdCompute.clicked.disconnect() @@ -1555,6 +1571,115 @@ def create_betaPlot(self): return + def update_file_name(self): + if self.checkboxPluginModel.isChecked(): + self.txtFileName.setText(self.getFileName()) + self.txtFileName.setEnabled(True) + else: + self.txtFileName.setText("") + self.txtFileName.setEnabled(False) + + + def writePlugin(self): + class dummy_manager: + _parent = QtWidgets.QWidget() + communicate = GuiUtils.Communicate() + tabbed_model_editor = TabbedModelEditor(parent=dummy_manager) + # check if file exists & assign filename + plugin_location = models.find_plugins_dir() + model = self.makeFile() + full_path = os.path.join(plugin_location, model['filename']) + if os.path.splitext(full_path)[1] != ".py": + full_path += ".py" + + if not TabbedModelEditor.canWriteModel(tabbed_model_editor, model, full_path): + return + + # generate the model representation as string + model_str = TabbedModelEditor.generateModel(tabbed_model_editor, model, full_path) + TabbedModelEditor.writeFile(full_path, model_str) + + # Run the model test in sasmodels + if not TabbedModelEditor.isModelCorrect(tabbed_model_editor, full_path): + return + + # Notify the user + msg = "Custom model "+ plugin_location, model['filename'] + " successfully created." + logging.info(msg) + + + def makeFile(self): + parameter_dict = {} + model = { + 'filename':'', + 'overwrite':False, + 'description':'', + 'parameters':{}, + 'pd_parameters':{}, + 'text':''} + + + model['filename'] = self.txtFileName.text() + model['description'] = 'Custom model generated by the GSC, Sasview Ver:' + sys.version + parameter_dict[0] = ('ProteinSLD', 0) + parameter_dict[1] = ('SolventSLD', 0) + parameter_dict[2] = ('ProteinVolume', 0) + model['parameters'] = parameter_dict + + sld = 0 + qValues = self.data.x.tolist() + normPQ = self.data_to_plot.tolist() + for i in range(len(self.nuc_sld_data.pos_x)): + sld += periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer + for i in range(len(self.data.x)): + normPQ[i] = normPQ[i] / sld #replace this with numpy fix thing later + + model['text'] = ( +""" +q = """ + str(qValues) + """ +normPQ = """ + str(normPQ) + """ +qIndex = -1 +for i in range(len(q)): + if x < q[i]: + qIndex = i + break +if qIndex == -1: + qIndex = len(q)-1 +elif qIndex == 0: + qIndex = 1 + +log_x = numpy.log(x) +log_x1 = numpy.log(q[qIndex-1]) +log_x2 = numpy.log(q[qIndex]) + +# Perform linear interpolation on the logarithmic scale +log_y = (log_x - log_x1) / (log_x2 - log_x1) * (normPQ[qIndex] - normPQ[qIndex-1]) + normPQ[qIndex-1] +interpolated_value = numpy.exp(log_y) + +y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolated_value) + + +return y""").lstrip().rstrip() + + return model + + + + def getFileName(self): + plugin_location = models.find_plugins_dir() + i = 0 + while True: + full_path = os.path.join(plugin_location, "custom_gsc" + str(i)) + if os.path.splitext(full_path)[1] != ".py": + full_path += ".py" + if not os.path.exists(full_path): + break + else: + i += 1 + + return ("custom_gsc" + str(i)) + + def onSaveFile(self): """Save data as .sld file""" path = os.path.dirname(str(self.datafile)) diff --git a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui index 2284d8e50b..d6beef4eea 100644 --- a/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui +++ b/src/sas/qtgui/Calculators/UI/GenericScatteringCalculator.ui @@ -36,171 +36,7 @@ :/res/ball.ico:/res/ball.ico - - - - - - Qt::Horizontal - - - - 40 - 20 - - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Close the calculator. - - - Close - - - - 17 - 16 - - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Reset the interface to its default values - - - Reset - - - false - - - - - - - - 0 - 0 - - - - - 75 - 23 - - - - Display 'Help' information about the calculator - - - Help - - - false - - - - - - - - 0 - 0 - - - - <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> - - - Compute - - - false - - - - - - - - - - 0 - 30 - - - - - false - - - - Verification Error - - - - - - Qt::AlignHCenter - - - true - - - - - - - Qt::Horizontal - - - - 0 - 20 - - - - - - - - Qt::Vertical - - - - + @@ -530,23 +366,7 @@ - - - - - - - Qt::Horizontal - - - - 3 - 20 - - - - - + @@ -793,82 +613,75 @@ - - + + false - Q Range + Input Parameters - + - - - - - - 0 - 18 - - + + + QLayout::SetMinimumSize + + + false - 0.3 + Parameter - - + + false - <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + Value - - + + false - - <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> - - Qx (Qy) Max + Unit - - + + false - Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. -Number of Qbins &isin; [2, 1000]. + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - No. of Qx (Qy) bins + Up_frac_in - - + + 0 @@ -880,23 +693,31 @@ Number of Qbins &isin; [2, 1000]. false + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> + - 30 + 1.0 - + + + + false + + - <html><head/><body><p>Minimum value of Q<span style=" vertical-align:sub;">x,y </span></p><p>Default Values- 2D: [-1 * QMax]; 1D: [.001 * QMax]; </p><p>Q<span style=" vertical-align:sub;">x,ymin </span>∈ ]0, 1000].</p></body></html> + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - Qx (Qy) Min + Up_frac_out - + 0 @@ -908,267 +729,525 @@ Number of Qbins &isin; [2, 1000]. false - - -0.3 + + <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> - - 3 + + 1.0 - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + false + + + + <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_theta - - - - - - <html><head/><body><p>Checking this box will use Log Spacing between the Qx Values rather than Linear Spacing.</p></body></html> - - - Log Spacing - - - - - - - - - - Qt::Vertical - - - - - - - - - - - false - - - - SLD Pixel Info - - - - - - - false - - - - Number of pixels. -Not editable. - - - No. of Pixels - - - - - - - false - - - - 110 - 27 - - - - - false - - - - 1000 - - - true - - - - - - - - false - - - - Mean SLD - - - - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> - - - Mx - - - - - - - - 70 - 18 - - - - - false - - - - x component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> - - - My - - - - - - - - 70 - 18 - - - - - false - - - - y component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> - - - Mz - - - - - - - - 70 - 18 - - - - - false - - - - z component of the magnetization vector in the laboratory xyz frame - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - - - - - - false - - - - <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> - - - Nucl. - + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Polarization angle.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> + + + Up_phi + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Polarization angle.</p></body></html> + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> + + + + + + + + 0 + 18 + + + + + false + + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>cm<span style=" vertical-align:super;">-1</span></p></body></html> + + + + + + + + false + + + + Scale + + + + + + + + 0 + 18 + + + + + false + + + + 1.0 + + + + + + + + false + + + + Solvent_SLD + + + + + + + + 0 + 18 + + + + + false + + + + 0.0 + + + + + + + + false + + + + Default total volume calculated from the pixel information (or natural density for pdb file). + + + Total volume + + + + + + + + 0 + 18 + + + + + false + + + + <html><head/><body><p>Default total volume calculated from the pixel information (or natural density for pdb file)</p></body></html> + + + 216000.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">3</span></p></body></html> + + + + + + + + false + + + + Background + + + + + + + + 0 + 0 + + + + + 0 + 0 + + + + + 0 + 0 + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + false + + + 0 + + + -1 + + + + + + + + + + + + + false + + + + SLD Pixel Info + + + + + + + false + + + + Number of pixels. +Not editable. + + + No. of Pixels + + + + + + + false + + + + 110 + 27 + + + + + false + + + + 1000 + + + true + + + + + + + + false + + + + Mean SLD + + + + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">x</span> (x-component of the magnetisation vector).</p></body></html> + + + Mx + + + + + + + + 70 + 18 + + + + + false + + + + x component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of My (y-component of the magnetisation vector).</p></body></html> + + + My + + + + + + + + 70 + 18 + + + + + false + + + + y component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Mean value of M<span style=" vertical-align:sub;">z</span> (z-component of the magnetisation vector).</p></body></html> + + + Mz + + + + + + + + 70 + 18 + + + + + false + + + + z component of the magnetization vector in the laboratory xyz frame + + + 0.0 + + + + + + + + false + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> + + + + + + + + false + + + + <html><head/><body><p>Average of the nuclear scattering density.</p></body></html> + + + Nucl. + @@ -1535,283 +1614,191 @@ Not editable. groupBox_Stepsize - - + + + + + + Qt::Horizontal + + + + 40 + 20 + + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Close the calculator. + + + Close + + + + 17 + 16 + + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Reset the interface to its default values + + + Reset + + + false + + + + + + + + 0 + 0 + + + + + 75 + 23 + + + + Display 'Help' information about the calculator + + + Help + + + false + + + + + + + + 0 + 0 + + + + <html><head/><body><p>Compute the scattering pattern and display 1D or 2D plot depending on the settings.</p></body></html> + + + Compute + + + false + + + + + + + Qt::Horizontal - 40 + 3 20 - - + + + + + + + + + + Qt::Vertical + + + + + + + + 0 + 30 + + false - - Input Parameters + + Verification Error + + + + + + Qt::AlignHCenter + + + true - - - - - QLayout::SetMinimumSize - - - - - - false - - - - Parameter - - - - - - - - false - - - - Value - - - - - - - - false - - - - Unit - - - - - - - - false - - - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_frac_in - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons after the analyzer.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> - - - 1.0 - - - - - - - - false - - - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_frac_out - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Ratio of spin up/(spin up + spin down) neutrons before the sample.</p><p>It must be between 0 and 1.</p><p>It is equal to 0.5 for unpolarized neutrons.</p></body></html> - - - 1.0 - - - - - - - - false - - - - <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_theta - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Polarization angle.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>Polarization angle.</p><p>The editing is disabled if data are from .omf, .sld, .pdb files.</p></body></html> - - - Up_phi - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - 0 - 18 - - - - - false - - - - <html><head/><body><p>Polarization angle.</p></body></html> - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p><span style=" vertical-align:super;">o</span></p></body></html> - - - - - - - - 0 - 18 - - - - - false - - - - 0.0 - - - - - - - - false - - - - <html><head/><body><p>cm<span style=" vertical-align:super;">-1</span></p></body></html> - - - - - - - - false - - - - Scale - - - - - + + + + + + + false + + + + Q Range + + + + + + 0 @@ -1824,118 +1811,87 @@ Not editable. - 1.0 + 0.3 - - + + false - Solvent_SLD + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> - - - - - 0 - 18 - - + + false + + <html><head/><body><p>Maximum value of Q<span style=" vertical-align:sub;">x,y</span>.</p><p>Q<span style=" vertical-align:sub;">x,ymax </span>&isin; ]0, 1000].</p></body></html> + - 0.0 + Qx (Qy) Max - - + + false - Default total volume calculated from the pixel information (or natural density for pdb file). + Number of bins in reciprocal space for the 1D or 2D plot generated by 'Compute'. +Number of Qbins &isin; [2, 1000]. - Total volume + No. of Qx (Qy) bins - - + + 0 18 - - - false - - - - <html><head/><body><p>Default total volume calculated from the pixel information (or natural density for pdb file)</p></body></html> - - - 216000.0 - - - - - false - <html><head/><body><p>Å<span style=" vertical-align:super;">3</span></p></body></html> + 30 - - - - - false - + + + + <html><head/><body><p>Minimum value of Q<span style=" vertical-align:sub;">x,y </span></p><p>Default Values- 2D: [-1 * QMax]; 1D: [.001 * QMax]; </p><p>Q<span style=" vertical-align:sub;">x,ymin </span>∈ ]0, 1000].</p></body></html> - Background + Qx (Qy) Min - - - - - 0 - 0 - - + + 0 - 0 - - - - - 0 - 0 + 18 @@ -1944,79 +1900,89 @@ Not editable. - <html><head/><body><p>Å<span style=" vertical-align:super;">-2</span></p></body></html> - - - false + -0.3 - - 0 + + 3 - - -1 + + + + + + <html><head/><body><p>Å<span style=" vertical-align:super;">-1</span></p></body></html> + + + + <html><head/><body><p>Checking this box will use Log Spacing between the Qx Values rather than Linear Spacing.</p></body></html> + + + Log Spacing + + + - - + + Qt::Horizontal - 0 + 40 20 - - - - - 0 - 0 - + + + + Qt::Vertical - + + + + + + Qt::Horizontal + + - 155 - 23 + 0 + 20 - + + + + + + Qt::Horizontal + + - 155 - 26 + 0 + 20 - - <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> - - - - Fixed orientation - - - - - Debye full avg. - - - - - Full avg. w/ β(Q) - - - + + + + 180 + 16777215 + + Radius of Gyration @@ -2041,6 +2007,9 @@ Not editable. + + + @@ -2051,9 +2020,6 @@ Not editable. - - - @@ -2068,6 +2034,88 @@ NOTE: Currently not impacted by Solvent SLD + + + + QLayout::SetMaximumSize + + + + + + 210 + 0 + + + + Plugin Models + + + + + + Export Model + + + + + + + false + + + + 0 + 18 + + + + + + + + + + + + + + 0 + 0 + + + + + 0 + 23 + + + + + 210 + 26 + + + + <html><head/><body><p>Option of orientation to perform calculations:</p><p>- Scattering calculated for fixed orientation &#8594; 2D output</p><p>- Scattering orientation averaged over all orientations &#8594; 1D output</p><p>This choice is only available for pdb files.</p></body></html> + + + + Fixed orientation + + + + + Debye full avg. + + + + + Debye full avg. w/ β(Q) + + + + From 7ebf19b30fcd5ea05f23c57ebe358cb7770e2f42 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Wed, 19 Jul 2023 13:49:31 -0400 Subject: [PATCH 06/33] python model mostly working --- .../GenericScatteringCalculator.py | 358 +++++++++++++----- 1 file changed, 258 insertions(+), 100 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 7051d92989..634ae6bf13 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -6,6 +6,7 @@ import time import timeit import math +import datetime from scipy.spatial.transform import Rotation @@ -22,9 +23,10 @@ import periodictable import sas.qtgui.Utilities.GuiUtils as GuiUtils -import sas.qtgui.Utilities.TabbedModelEditor as TabbedModelEditor +from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor from sas.qtgui.Utilities.GenericReader import GenReader from sasdata.dataloader.data_info import Detector, Source +from sas.system.version import __version__ from sas.sascalc.calculator import sas_gen from sas.sascalc.fit import models from sas.qtgui.Plotting.PlotterBase import PlotterBase @@ -87,6 +89,7 @@ def __init__(self, parent=None): self.is_beta = False self.data_to_plot = None self.data_betaQ = None + self.fQ = [] self.graph_num = 1 # index for name of graph # finish UI setup - install qml window @@ -126,6 +129,7 @@ def __init__(self, parent=None): self.checkboxNucData.stateChanged.connect(self.change_data_type) self.checkboxMagData.stateChanged.connect(self.change_data_type) self.checkboxPluginModel.stateChanged.connect(self.update_file_name) + self.checkboxLogSpace.stateChanged.connect(self.change_qValidator) self.cmdDraw.clicked.connect(lambda: self.plot3d(has_arrow=True)) self.cmdDrawpoints.clicked.connect(lambda: self.plot3d(has_arrow=False)) @@ -223,15 +227,9 @@ def __init__(self, parent=None): self.txtSampleRoll.setValidator( QtGui.QRegularExpressionValidator(validat_regex_float, self.txtSampleRoll)) - # 0 < Qmax <= 1000 - validat_regex_q = QtCore.QRegularExpression(r'^1000$|^[+]?(\d{1,3}([.]\d+)?)$') - self.txtQxMax.setValidator(QtGui.QRegularExpressionValidator(validat_regex_q, - self.txtQxMax)) - - # 0 < Qmin <= 1000 - validat_regex_q = QtCore.QRegularExpression(r'^1000$|^[+]?(\d{1,3}([.]\d+)?)$') - self.txtQxMin.setValidator(QtGui.QRegularExpressionValidator(validat_regex_q, - self.txtQxMin)) + # 0 <= Qmin&QMax <= 1000 + self.txtQxMax.setValidator(QtGui.QDoubleValidator(0,1000,10,self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(0,1000,10,self.txtQxMin)) # 2 <= Qbin and nodes integers < 1000 validat_regex_int = QtCore.QRegularExpression(r'^[2-9]|[1-9]\d{1,2}$') @@ -563,7 +561,26 @@ def change_data_type(self): self.update_gui() self.check_for_magnetic_controls() + def change_qValidator(self): + if float(self.txtQxMax.text()) == 0: + self.txtQxMax.setText("0.3") + if float(self.txtQxMin.text()) == 0: + self.txtQxMin.setText("0.0003") + + if self.checkboxLogSpace.isChecked(): + # 0 < Qmin&QMax <= 1000 + self.txtQxMax.setValidator(QtGui.QDoubleValidator(1e-10,1000,10, + self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(1e-10,1000,10, + self.txtQxMin)) + else: + # 0 <= Qmin&QMax <= 1000 + self.txtQxMax.setValidator(QtGui.QDoubleValidator(0,1000,10, + self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(0,1000,10, + self.txtQxMin)) + return def update_cbOptionsCalc_visibility(self): # Only allow 1D averaging if no magnetic data and not elements @@ -908,11 +925,6 @@ def update_gui(self): # otherwise leave as set since editable by user self.update_Rg() - # If nodes or stepsize changed then this may effect what values are allowed - self.gui_text_changed(sender=self.txtNoQBins) - self.gui_text_changed(sender=self.txtQxMax) - self.gui_text_changed(sender=self.txtQxMin) - def update_Rg(self): # update the value of the Radius of Gyration with values from the loaded data @@ -940,29 +952,28 @@ def radius_of_gyration(self): #Now Calculate RoG RGNumerator = RGDenominator = RgMassNum = RgMassDen = 0.0 - for i in range(len(self.nuc_sld_data.pos_x)): - coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] - atom = periodictable.formula(self.nuc_sld_data.pix_symbol[i]) - - mass = atom.mass - - #adjust for solvent sld - sld = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer - solvent_sld = (atom.volume() * 10**24 * float(self.txtSolventSLD.text())) * 10**5 #vol in cm^3, solventSLD in Angstrom^-2 NOTE: atom.volume() is an approximation, will not work accurately - - - #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. - # contrastSLD = sld - solvent_sld #fentometer - contrastSLD = sld #fentometer + pix_symbol = self.nuc_sld_data.pix_symbol + atoms = numpy.array([], dtype=object) + masses = numpy.array([]) + slds = numpy.array([]) + + coordinates = numpy.array([self.nuc_sld_data.pos_x, self.nuc_sld_data.pos_y, self.nuc_sld_data.pos_z], dtype=float).T + for i in range (len(pix_symbol)): + atoms = numpy.append(atoms , periodictable.formula(pix_symbol[i])) + masses = numpy.append(masses, atoms[i].mass) + slds = numpy.append(slds, periodictable.elements.symbol(pix_symbol[i]).neutron.b_c) + #solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 + + #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. + # contrastSLD = sld - solvent_sld #fentometer + contrastSLDs = slds #fentometer + MagnitudesOfCoM = numpy.sqrt(numpy.sum(numpy.power(CoM - coordinates, 2), axis=1)) - #Calculate the Magnitude of the Coordinate vector for the atom and the center of mass - MagnitudeOfCoM = numpy.sqrt(numpy.power(CoM[0]-coordinates[0],2) + numpy.power(CoM[1]-coordinates[1],2) + numpy.power(CoM[2]-coordinates[2],2)) + RgMassNum = numpy.sum(masses * numpy.power(MagnitudesOfCoM, 2)) + RgMassDen = numpy.sum(masses) + RGNumerator = numpy.sum(contrastSLDs * numpy.power(MagnitudesOfCoM, 2)) + RGDenominator = numpy.sum(contrastSLDs) - #Calculate Rate of Gyration (Squared) with the formula - RgMassNum += mass * (numpy.power(MagnitudeOfCoM,2)) - RgMassDen += mass - RGNumerator += contrastSLD * (numpy.power(MagnitudeOfCoM,2)) - RGDenominator += contrastSLD if RgMassDen <= 0: #Should never happen as there are no zero or negative mass atoms rgMassValue = "NaN" @@ -1247,16 +1258,26 @@ def _create_default_1d_data(self): self.qmax_x = float(self.txtQxMax.text()) self.qmin_x = float(self.txtQxMin.text()) self.npts_x = int(self.txtNoQBins.text()) + self.xValues = numpy.array(self.npts_x) # Default values xmax = self.qmax_x xmin = self.qmin_x qstep = self.npts_x - x = numpy.logspace(start=math.log(xmin,10), stop=math.log(xmax,10), num=qstep, endpoint=True) if self.checkboxLogSpace.isChecked() else numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) + if self.checkboxLogSpace.isChecked(): + self.xValues = numpy.logspace(start=math.log(xmin,10), + stop=math.log(xmax,10), + num=qstep, + endpoint=True) + else: + self.xValues = numpy.linspace(start=xmin, + stop=xmax, + num=qstep, + endpoint=True) # store x and y bin centers in q space - y = numpy.ones(len(x)) - dy = numpy.zeros(len(x)) - dx = numpy.zeros(len(x)) - self.data = Data1D(x=x, y=y) + y = numpy.ones(len(self.xValues)) + dy = numpy.zeros(len(self.xValues)) + dx = numpy.zeros(len(self.xValues)) + self.data = Data1D(x=self.xValues, y=y) self.data.dx = dx self.data.dy = dy @@ -1530,44 +1551,24 @@ def create_betaPlot(self): #Center Of Mass Calculation CoM = self.centerOfMass() - self.data_betaQ = [] + self.data_betaQ = numpy.array([]) - # Default values - xmax = self.qmax_x - xmin = self.qmin_x - qstep = self.npts_x - - #array of Q values - qX = numpy.logspace(start=math.log(xmin,10), stop=math.log(xmax,10), num=qstep, endpoint=True) if self.checkboxLogSpace.isChecked() else numpy.linspace(start=xmin, stop=xmax, num=qstep, endpoint=True) + # array of Q values + qX = self.xValues formFactor = self.data_to_plot - - for a in range(self.npts_x): - fQ = 0 - for b in range(len(self.nuc_sld_data.pos_x)): - #atoms - atomName = str(self.nuc_sld_data.pix_symbol[b]) - #Coherent Scattering Length of Atom - cohB = periodictable.elements.symbol(atomName).neutron.b_c - - x = float(self.nuc_sld_data.pos_x[b]) - y = float(self.nuc_sld_data.pos_y[b]) - z = float(self.nuc_sld_data.pos_z[b]) - - r_x = x - CoM[0] - r_y = y - CoM[1] - r_z = z - CoM[2] - - magnitudeRelativeCoordinate = numpy.sqrt(r_x**2 + r_y**2 + r_z**2) - - fQ += (cohB * (numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate))) - - #Beta Q Calculation - self.data_betaQ.append((fQ**2)/(formFactor[a])) - + for a in range(self.npts_x): + r_x = numpy.subtract(self.nuc_sld_data.pos_x , CoM[0]) + r_y = numpy.subtract(self.nuc_sld_data.pos_y , CoM[1]) + r_z = numpy.subtract(self.nuc_sld_data.pos_z , CoM[2]) + magnitudeRelativeCoordinate = numpy.sqrt(numpy.power(r_x, 2) + numpy.power(r_y, 2) + numpy.power(r_z, 2)) + cohB = numpy.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in self.nuc_sld_data.pix_symbol]) + fQ = numpy.sum(cohB*(numpy.sum(numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate)))) + self.data_betaQ = numpy.append(self.data_betaQ,((fQ**2)/formFactor[a])) + #Scale Beta Q to 0-1 scalingFactor = self.data_betaQ[0] - self.data_betaQ = [x/scalingFactor for x in self.data_betaQ] + self.data_betaQ = self.data_betaQ / scalingFactor return @@ -1592,11 +1593,20 @@ class dummy_manager: if os.path.splitext(full_path)[1] != ".py": full_path += ".py" - if not TabbedModelEditor.canWriteModel(tabbed_model_editor, model, full_path): - return + # Calculate F(Q) + qX = self.xValues + CoM = self.centerOfMass() + for a in range(self.npts_x): + r_x = numpy.subtract(self.nuc_sld_data.pos_x , CoM[0]) + r_y = numpy.subtract(self.nuc_sld_data.pos_y , CoM[1]) + r_z = numpy.subtract(self.nuc_sld_data.pos_z , CoM[2]) + magnitudeRelativeCoordinate = numpy.sqrt(numpy.power(r_x, 2) + numpy.power(r_y, 2) + numpy.power(r_z, 2)) + cohB = numpy.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in self.nuc_sld_data.pix_symbol]) + fQ = numpy.sum(cohB*(numpy.sum(numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate)))) + self.fQ.append(fQ) # generate the model representation as string - model_str = TabbedModelEditor.generateModel(tabbed_model_editor, model, full_path) + model_str = self.generateModel(model, full_path) TabbedModelEditor.writeFile(full_path, model_str) # Run the model test in sasmodels @@ -1616,18 +1626,19 @@ def makeFile(self): 'description':'', 'parameters':{}, 'pd_parameters':{}, - 'text':''} + 'text':'', + 'fQ':''} model['filename'] = self.txtFileName.text() - model['description'] = 'Custom model generated by the GSC, Sasview Ver:' + sys.version + model['description'] = 'Custom model generated by the GSC, Sasview Ver: ' + \ + str(__version__) + ' file: ' + str(self.nuc_sld_data.filename) parameter_dict[0] = ('ProteinSLD', 0) parameter_dict[1] = ('SolventSLD', 0) parameter_dict[2] = ('ProteinVolume', 0) model['parameters'] = parameter_dict sld = 0 - qValues = self.data.x.tolist() normPQ = self.data_to_plot.tolist() for i in range(len(self.nuc_sld_data.pos_x)): sld += periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer @@ -1636,31 +1647,20 @@ def makeFile(self): model['text'] = ( """ -q = """ + str(qValues) + """ normPQ = """ + str(normPQ) + """ -qIndex = -1 -for i in range(len(q)): - if x < q[i]: - qIndex = i - break -if qIndex == -1: - qIndex = len(q)-1 -elif qIndex == 0: - qIndex = 1 - -log_x = numpy.log(x) -log_x1 = numpy.log(q[qIndex-1]) -log_x2 = numpy.log(q[qIndex]) - -# Perform linear interpolation on the logarithmic scale -log_y = (log_x - log_x1) / (log_x2 - log_x1) * (normPQ[qIndex] - normPQ[qIndex-1]) + normPQ[qIndex-1] -interpolated_value = numpy.exp(log_y) - -y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolated_value) +y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolate(normPQ,x)) return y""").lstrip().rstrip() + + model['fQ'] = ( +""" +normPQ = """ + str(normPQ) + """ +y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolate(normPQ,x)) + +return y""" + ) return model @@ -1678,6 +1678,111 @@ def getFileName(self): i += 1 return ("custom_gsc" + str(i)) + + def generateModel(self, model, fname): + """ + generate model from the current plugin state + """ + name = model['filename'] + if not name: + model['filename'] = fname + name = fname + desc_str = model['description'] + param_str = TabbedModelEditor.strFromParamDict(model['parameters']) + pd_param_str = TabbedModelEditor.strFromParamDict(model['pd_parameters']) + func_str = model['text'] + fQ_str = model['fQ'] + model_text = CUSTOM_TEMPLATE % { + 'name': name, + 'title': 'User model for ' + name, + 'description': desc_str, + 'date': datetime.datetime.now().strftime('%YYYY-%mm-%dd'), + } + + # Write out parameters + param_names = [] # to store parameter names + pd_params = [] + model_text += 'parameters = [ \n' + model_text += '# ["name", "units", default, [lower, upper], "type", "description"],\n' + if param_str: + for pname, pvalue, desc in TabbedModelEditor.getParamHelper(param_str): + param_names.append(pname) + model_text += " ['%s', '', %s, [-inf, inf], '', '%s'],\n" % (pname, pvalue, desc) + if pd_param_str: + for pname, pvalue, desc in TabbedModelEditor.getParamHelper(pd_param_str): + param_names.append(pname) + pd_params.append(pname) + model_text += " ['%s', '', %s, [-inf, inf], 'volume', '%s'],\n" % (pname, pvalue, desc) + model_text += ' ]\n' + + # Write out function definition + model_text += 'def Iq(%s):\n' % ', '.join(['x'] + param_names) + model_text += ' """Absolute scattering"""\n' + for func_line in func_str.split('\n'): + model_text +='%s%s\n' % (" ", func_line) + model_text +='## uncomment the following if Iq works for vector x\n' + model_text +='#Iq.vectorized = True\n' + + # If polydisperse, create place holders for form_volume, ER and VR + if pd_params: + model_text +="\n" + model_text +=CUSTOM_TEMPLATE_PD % {'args': ', '.join(pd_params)} + + # Create place holder for Iqxy + model_text +="\n" + model_text +='#def Iqxy(%s):\n' % ', '.join(["x", "y"] + param_names) + model_text +='# """Absolute scattering of oriented particles."""\n' + model_text +='# ...\n' + model_text +='# return oriented_form(x, y, args)\n' + model_text +='## uncomment the following if Iqxy works for vector x, y\n' + model_text +='#Iqxy.vectorized = True\n' + + # Create F(Q) Function + model_text +="\n" + model_text += 'def fQ(%s):\n' % ', '.join(['x'] + param_names) + model_text += ' """Absolute scattering"""\n' + model_text +=" import numpy\n" + for func_line in func_str.split('\n'): + model_text +='%s%s\n' % (" ", func_line) + model_text +='## uncomment the following if Iq works for vector x\n' + model_text +='#Iq.vectorized = True\n' + + #create interpolation method + qValues = self.data.x.tolist() + + interp_str = ( +""" +import numpy +q = """ + str(qValues) + """ +interpY = (yVals) +qIndex = -1 +for i in range(len(q)): + if x < q[i]: + qIndex = i + break +if qIndex == -1: + qIndex = len(q)-1 +elif qIndex == 0: + qIndex = 1 + +log_x = numpy.log(x) +log_x1 = numpy.log(q[qIndex-1]) +log_x2 = numpy.log(q[qIndex]) + +# Perform linear interpolation on the logarithmic scale +log_y = (log_x - log_x1) / (log_x2 - log_x1) * (interpY[qIndex] - interpY[qIndex-1]) + interpY[qIndex-1] +interpolated_value = numpy.exp(log_y) + +return interpolated_value""").lstrip().rstrip() + + model_text +="\n" + model_text +='def interpolate(yVals,x):\n' + model_text +=" import numpy\n" + for interp_line in interp_str.split('\n'): + model_text +='%s%s\n' % (" ", interp_line) + + + return model_text def onSaveFile(self): @@ -1992,3 +2097,56 @@ def __init__(self, parent=None, graph_title=''): Plotter3DWidget.__init__(self, manager=parent) self.setWindowTitle(self.graph_title) +CUSTOM_TEMPLATE = '''\ +r""" +Definition +---------- + +Calculates %(name)s. + +%(description)s + +References +---------- + +Authorship and Verification +--------------------------- + +* **Author:** --- **Date:** %(date)s +* **Last Modified by:** --- **Date:** %(date)s +* **Last Reviewed by:** --- **Date:** %(date)s +""" + +from sasmodels.special import * +from numpy import inf + +name = "%(name)s" +title = "%(title)s" +description = """%(description)s""" + +''' + +CUSTOM_TEMPLATE_PD = '''\ +def form_volume(%(args)s): + """ + Volume of the particles used to compute absolute scattering intensity + and to weight polydisperse parameter contributions. + """ + return 0.0 + +def ER(%(args)s): + """ + Effective radius of particles to be used when computing structure factors. + + Input parameters are vectors ranging over the mesh of polydispersity values. + """ + return 0.0 + +def VR(%(args)s): + """ + Volume ratio of particles to be used when computing structure factors. + + Input parameters are vectors ranging over the mesh of polydispersity values. + """ + return 1.0 +''' \ No newline at end of file From cc3faf25c4054d6a7f6d613b2e115ffea665b0a7 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Mon, 24 Jul 2023 10:43:59 -0400 Subject: [PATCH 07/33] Combined Python and C++ code for the plugin models --- .../GenericScatteringCalculator.py | 274 ++++++++---------- 1 file changed, 117 insertions(+), 157 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 634ae6bf13..5a3b3bb55e 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -1582,14 +1582,9 @@ def update_file_name(self): def writePlugin(self): - class dummy_manager: - _parent = QtWidgets.QWidget() - communicate = GuiUtils.Communicate() - tabbed_model_editor = TabbedModelEditor(parent=dummy_manager) # check if file exists & assign filename plugin_location = models.find_plugins_dir() - model = self.makeFile() - full_path = os.path.join(plugin_location, model['filename']) + full_path = os.path.join(plugin_location, self.txtFileName.text()) if os.path.splitext(full_path)[1] != ".py": full_path += ".py" @@ -1605,64 +1600,24 @@ class dummy_manager: fQ = numpy.sum(cohB*(numpy.sum(numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate)))) self.fQ.append(fQ) + scalingFactor = self.fQ[0] + self.fQ = [x / scalingFactor for x in self.fQ] # generate the model representation as string - model_str = self.generateModel(model, full_path) - TabbedModelEditor.writeFile(full_path, model_str) - - # Run the model test in sasmodels - if not TabbedModelEditor.isModelCorrect(tabbed_model_editor, full_path): - return - - # Notify the user - msg = "Custom model "+ plugin_location, model['filename'] + " successfully created." - logging.info(msg) - - - def makeFile(self): - parameter_dict = {} - model = { - 'filename':'', - 'overwrite':False, - 'description':'', - 'parameters':{}, - 'pd_parameters':{}, - 'text':'', - 'fQ':''} - - - model['filename'] = self.txtFileName.text() - model['description'] = 'Custom model generated by the GSC, Sasview Ver: ' + \ - str(__version__) + ' file: ' + str(self.nuc_sld_data.filename) - parameter_dict[0] = ('ProteinSLD', 0) - parameter_dict[1] = ('SolventSLD', 0) - parameter_dict[2] = ('ProteinVolume', 0) - model['parameters'] = parameter_dict - - sld = 0 - normPQ = self.data_to_plot.tolist() - for i in range(len(self.nuc_sld_data.pos_x)): - sld += periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c #fentometer - for i in range(len(self.data.x)): - normPQ[i] = normPQ[i] / sld #replace this with numpy fix thing later + model_str = self.generateModel(full_path) + + class dummy_manager: + _parent = QtWidgets.QWidget() + communicate = GuiUtils.Communicate() - model['text'] = ( -""" -normPQ = """ + str(normPQ) + """ -y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolate(normPQ,x)) + w = TabbedModelEditor(parent=dummy_manager, edit_only=True) - -return y""").lstrip().rstrip() - - model['fQ'] = ( -""" -normPQ = """ + str(normPQ) + """ -y = ((ProteinSLD*SolventSLD)**2 * (ProteinVolume) * interpolate(normPQ,x)) + w.writeFile(full_path, model_str) - -return y""" - ) - return model + self.manager.communicate.customModelDirectoryChanged.emit() + # Notify the user + msg = "Custom model "+ plugin_location, self.txtFileName.text() + " successfully created." + logging.info(msg) def getFileName(self): @@ -1679,110 +1634,115 @@ def getFileName(self): return ("custom_gsc" + str(i)) - def generateModel(self, model, fname): + def generateModel(self, fname): """ generate model from the current plugin state """ - name = model['filename'] - if not name: - model['filename'] = fname - name = fname - desc_str = model['description'] - param_str = TabbedModelEditor.strFromParamDict(model['parameters']) - pd_param_str = TabbedModelEditor.strFromParamDict(model['pd_parameters']) - func_str = model['text'] - fQ_str = model['fQ'] - model_text = CUSTOM_TEMPLATE % { - 'name': name, - 'title': 'User model for ' + name, - 'description': desc_str, - 'date': datetime.datetime.now().strftime('%YYYY-%mm-%dd'), - } - - # Write out parameters - param_names = [] # to store parameter names - pd_params = [] - model_text += 'parameters = [ \n' - model_text += '# ["name", "units", default, [lower, upper], "type", "description"],\n' - if param_str: - for pname, pvalue, desc in TabbedModelEditor.getParamHelper(param_str): - param_names.append(pname) - model_text += " ['%s', '', %s, [-inf, inf], '', '%s'],\n" % (pname, pvalue, desc) - if pd_param_str: - for pname, pvalue, desc in TabbedModelEditor.getParamHelper(pd_param_str): - param_names.append(pname) - pd_params.append(pname) - model_text += " ['%s', '', %s, [-inf, inf], 'volume', '%s'],\n" % (pname, pvalue, desc) - model_text += ' ]\n' - - # Write out function definition - model_text += 'def Iq(%s):\n' % ', '.join(['x'] + param_names) - model_text += ' """Absolute scattering"""\n' - for func_line in func_str.split('\n'): - model_text +='%s%s\n' % (" ", func_line) - model_text +='## uncomment the following if Iq works for vector x\n' - model_text +='#Iq.vectorized = True\n' - - # If polydisperse, create place holders for form_volume, ER and VR - if pd_params: - model_text +="\n" - model_text +=CUSTOM_TEMPLATE_PD % {'args': ', '.join(pd_params)} - - # Create place holder for Iqxy - model_text +="\n" - model_text +='#def Iqxy(%s):\n' % ', '.join(["x", "y"] + param_names) - model_text +='# """Absolute scattering of oriented particles."""\n' - model_text +='# ...\n' - model_text +='# return oriented_form(x, y, args)\n' - model_text +='## uncomment the following if Iqxy works for vector x, y\n' - model_text +='#Iqxy.vectorized = True\n' - - # Create F(Q) Function - model_text +="\n" - model_text += 'def fQ(%s):\n' % ', '.join(['x'] + param_names) - model_text += ' """Absolute scattering"""\n' - model_text +=" import numpy\n" - for func_line in func_str.split('\n'): - model_text +='%s%s\n' % (" ", func_line) - model_text +='## uncomment the following if Iq works for vector x\n' - model_text +='#Iq.vectorized = True\n' - - #create interpolation method - qValues = self.data.x.tolist() - - interp_str = ( + nq = len(self.xValues) + logq = ','.join(f'{math.log(v):.15e}' for v in self.xValues.tolist()) + fQ = ','.join(f'{v:.15e}' for v in self.fQ) + logFQSQ = ','.join(f'{math.log(v **2):.15e}' for v in self.fQ) + logq = "{"+logq+"}" + fQ = "{"+fQ+"}" + logFQSQ = "{"+logFQSQ+"}" + model_str = (f''' +r""" +Example empirical model using interp. """ -import numpy -q = """ + str(qValues) + """ -interpY = (yVals) -qIndex = -1 -for i in range(len(q)): - if x < q[i]: - qIndex = i - break -if qIndex == -1: - qIndex = len(q)-1 -elif qIndex == 0: - qIndex = 1 - -log_x = numpy.log(x) -log_x1 = numpy.log(q[qIndex-1]) -log_x2 = numpy.log(q[qIndex]) +# Note: requires the pr-python-fq branch which may or may not have been merged. + +import numpy as np +from numpy import inf +from types import SimpleNamespace as dotted -# Perform linear interpolation on the logarithmic scale -log_y = (log_x - log_x1) / (log_x2 - log_x1) * (interpY[qIndex] - interpY[qIndex-1]) + interpY[qIndex-1] -interpolated_value = numpy.exp(log_y) - -return interpolated_value""").lstrip().rstrip() - - model_text +="\n" - model_text +='def interpolate(yVals,x):\n' - model_text +=" import numpy\n" - for interp_line in interp_str.split('\n'): - model_text +='%s%s\n' % (" ", interp_line) - - return model_text +name = "{self.txtFileName.text()}" +title = "Model precalculated from PDB file." +description = """ +Interpolate F(q) values from an interpolation table generated for the PDB +file {{pdbfile}}.pdb. +""" +#category = "shape:pdb" + +# ["name", "units", default, [lower, upper], "type","description"], +parameters = [ + ["sld", "1e-6/Ang^2", 1, [0, inf], "sld", "Protein scattering length density"], + ["sld_solvent", "1e-6/Ang^2", 0, [-inf, inf], "sld", "Solvent scattering length density"], + ["swelling", "", 1, [0, inf], "volume", "swelling parameter changing effective radius"], + ["protein_volume", "Ang^3", 1, [0, inf], "volume", ""], +] + +c_code = r""" +#define NQ {nq} +constant double LOGQ[NQ] = {logq}; +constant double FQ[NQ] = {fQ}; +constant double LOGFQSQ[NQ] = {logFQSQ}; + +static double +form_volume(double swelling, double protein_volume) +{{ + return protein_volume; +}} + +static double +radius_effective(int mode, double swelling,double protein_volume) +{{ + const double radius = cbrt(protein_volume*3.0/4.0/M_PI); + // case 1: radius + return radius*swelling; +}} + +static void +Fq(double q, double *f1, double *f2, double sld, double sld_solvent, double swelling, double protein_volume) +{{ + const double logq = log(q*swelling); + if (logq < LOGQ[0] || logq > LOGQ[NQ-1]) {{ + *f1 = *f2 = NAN; + return; + }} + + const double contrast = (sld - sld_solvent); + const double scale = contrast * form_volume(swelling, protein_volume); + + // binary search + int steps = 0; + const int max_steps = (int)(ceil(log((double)(NQ))/log(2.0))); + + int high = NQ-1; + int low = 0; + while (low < high-1) {{ + int mid = (high + low) / 2; + if (logq < LOGQ[mid]) {{ + high = mid; + }} else {{ + low = mid; + }} +//printf("q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,LOGQ[low],logq,LOGQ[high]); + if (steps++ > max_steps) {{ + printf("Binary search failed for q=%g\\n", q); + *f1 = *f2 = NAN; + return; + }} + }} + //high = low+1; + // linear interpolation + const double x1 = LOGQ[low]; + const double x2 = LOGQ[high]; + const double frac = (logq - x1)/(x2-x1); + *f1 = scale*(FQ[low]*(1-frac) + FQ[high]*frac); + *f2 = scale*scale*exp(LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +//printf("scale: %g\\n", scale); +//printf("Done with q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,x1,logq, x2); +//printf("Frac: %g of interval [%g, %g] gives %g\\n", frac, LOGFQSQ[low],LOGFQSQ[high],LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +}} +""" +#print(c_code) + +have_Fq = True +radius_effective_modes = ['radius'] +''').lstrip().rstrip() + + return model_str def onSaveFile(self): From 2be57d182ef12537b05332a822e61b734f093ee5 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Mon, 24 Jul 2023 14:58:41 -0400 Subject: [PATCH 08/33] added radius of gyration as effective radius option --- .../Calculators/GenericScatteringCalculator.py | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 5a3b3bb55e..6fd5fb11a5 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -979,6 +979,7 @@ def radius_of_gyration(self): rgMassValue = "NaN" logging.warning("Atomic Mass is zero for all atoms in the system.") else: + self.rGMass = numpy.sqrt(RgMassNum/RgMassDen) rgMassValue = (str(round(numpy.sqrt(RgMassNum/RgMassDen),1)) + " Å") #Avoid division by zero - May occur through contrast matching @@ -1645,6 +1646,7 @@ def generateModel(self, fname): logq = "{"+logq+"}" fQ = "{"+fQ+"}" logFQSQ = "{"+logFQSQ+"}" + rG = self.rGMass model_str = (f''' r""" Example empirical model using interp. @@ -1686,10 +1688,14 @@ def generateModel(self, fname): static double radius_effective(int mode, double swelling,double protein_volume) -{{ - const double radius = cbrt(protein_volume*3.0/4.0/M_PI); - // case 1: radius - return radius*swelling; +{{ + switch (mode) {{ + default: + case 1: // equivalent sphere + return (cbrt(protein_volume*3.0/4.0/M_PI))*swelling; + case 2: // radius of gyration + return {rG}*swelling; + }} }} static void @@ -1739,7 +1745,7 @@ def generateModel(self, fname): #print(c_code) have_Fq = True -radius_effective_modes = ['radius'] +radius_effective_modes = ["equivalent sphere", "radius of gyration"] ''').lstrip().rstrip() return model_str From 4feabaa0866a33e5ecaf58da72d6853c6f1625cf Mon Sep 17 00:00:00 2001 From: smalex-z Date: Mon, 24 Jul 2023 15:07:53 -0400 Subject: [PATCH 09/33] Small Cleanups to code --- .../GenericScatteringCalculator.py | 63 +------------------ 1 file changed, 1 insertion(+), 62 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 6fd5fb11a5..1e4a4f0dc5 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -1605,14 +1605,7 @@ def writePlugin(self): self.fQ = [x / scalingFactor for x in self.fQ] # generate the model representation as string model_str = self.generateModel(full_path) - - class dummy_manager: - _parent = QtWidgets.QWidget() - communicate = GuiUtils.Communicate() - - w = TabbedModelEditor(parent=dummy_manager, edit_only=True) - - w.writeFile(full_path, model_str) + TabbedModelEditor.writeFile(full_path, model_str) self.manager.communicate.customModelDirectoryChanged.emit() @@ -2062,57 +2055,3 @@ def __init__(self, parent=None, graph_title=''): QtWidgets.QDialog.__init__(self) Plotter3DWidget.__init__(self, manager=parent) self.setWindowTitle(self.graph_title) - -CUSTOM_TEMPLATE = '''\ -r""" -Definition ----------- - -Calculates %(name)s. - -%(description)s - -References ----------- - -Authorship and Verification ---------------------------- - -* **Author:** --- **Date:** %(date)s -* **Last Modified by:** --- **Date:** %(date)s -* **Last Reviewed by:** --- **Date:** %(date)s -""" - -from sasmodels.special import * -from numpy import inf - -name = "%(name)s" -title = "%(title)s" -description = """%(description)s""" - -''' - -CUSTOM_TEMPLATE_PD = '''\ -def form_volume(%(args)s): - """ - Volume of the particles used to compute absolute scattering intensity - and to weight polydisperse parameter contributions. - """ - return 0.0 - -def ER(%(args)s): - """ - Effective radius of particles to be used when computing structure factors. - - Input parameters are vectors ranging over the mesh of polydispersity values. - """ - return 0.0 - -def VR(%(args)s): - """ - Volume ratio of particles to be used when computing structure factors. - - Input parameters are vectors ranging over the mesh of polydispersity values. - """ - return 1.0 -''' \ No newline at end of file From 01cd04faa42e076825f36a58ce510482052dcb1c Mon Sep 17 00:00:00 2001 From: smalex-z Date: Mon, 24 Jul 2023 15:12:06 -0400 Subject: [PATCH 10/33] Cleanup Pt 2 --- src/sas/qtgui/Calculators/GenericScatteringCalculator.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 1e4a4f0dc5..bde3d637b9 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -40,8 +40,6 @@ # Local UI from .UI.GenericScatteringCalculator import Ui_GenericScatteringCalculator -_Q1D_MIN = 0.001 - class GenericScatteringCalculator(QtWidgets.QDialog, Ui_GenericScatteringCalculator): trigger_plot_3d = QtCore.Signal() From 600c047de8fc23ee4f10e126502adbd9d20952de Mon Sep 17 00:00:00 2001 From: smalex-z Date: Wed, 9 Aug 2023 15:22:49 -0400 Subject: [PATCH 11/33] calculations + model generation moved to sascalc --- .../GenericScatteringCalculator.py | 265 +----------------- src/sas/sascalc/calculator/geni.py | 107 +++++++ src/sas/sascalc/calculator/gsc_model.py | 156 +++++++++++ 3 files changed, 276 insertions(+), 252 deletions(-) create mode 100644 src/sas/sascalc/calculator/gsc_model.py diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index bde3d637b9..4cd8713bab 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -6,7 +6,6 @@ import time import timeit import math -import datetime from scipy.spatial.transform import Rotation @@ -29,6 +28,8 @@ from sas.system.version import __version__ from sas.sascalc.calculator import sas_gen from sas.sascalc.fit import models +from sas.sascalc.calculator.geni import radius_of_gyration, create_betaPlot, FQ +import sas.sascalc.calculator.gsc_model as gsc_model from sas.qtgui.Plotting.PlotterBase import PlotterBase from sas.qtgui.Plotting.Plotter2D import Plotter2D from sas.qtgui.Plotting.Plotter import Plotter @@ -925,14 +926,17 @@ def update_gui(self): def update_Rg(self): - # update the value of the Radius of Gyration with values from the loaded data + #update RG boxes or run RG calculation if self.is_nuc: if self.nuc_sld_data.is_elements: self.txtRgMass.setText(str("N/A")) self.txtRG.setText(str("N/A ")) logging.info("SasView does not support computation of Radius of Gyration for elements.") else: - threads.deferToThread(self.radius_of_gyration) + rgVals = radius_of_gyration(self.nuc_sld_data) #[String, String, Float], float used for plugin model + self.txtRgMass.setText(rgVals[0]) + self.txtRG.setText(rgVals[1]) + self.rGMass = rgVals[2] #used in plugin model elif self.is_mag: self.txtRgMass.setText(str("N/A")) @@ -942,77 +946,6 @@ def update_Rg(self): self.txtRgMass.setText(str("No Data")) self.txtRG.setText(str("No Data")) - - def radius_of_gyration(self): - #Calculate Center of Mass(CoM) First - CoM = self.centerOfMass() - - #Now Calculate RoG - RGNumerator = RGDenominator = RgMassNum = RgMassDen = 0.0 - - pix_symbol = self.nuc_sld_data.pix_symbol - atoms = numpy.array([], dtype=object) - masses = numpy.array([]) - slds = numpy.array([]) - - coordinates = numpy.array([self.nuc_sld_data.pos_x, self.nuc_sld_data.pos_y, self.nuc_sld_data.pos_z], dtype=float).T - for i in range (len(pix_symbol)): - atoms = numpy.append(atoms , periodictable.formula(pix_symbol[i])) - masses = numpy.append(masses, atoms[i].mass) - slds = numpy.append(slds, periodictable.elements.symbol(pix_symbol[i]).neutron.b_c) - #solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 - - #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. - # contrastSLD = sld - solvent_sld #fentometer - contrastSLDs = slds #fentometer - MagnitudesOfCoM = numpy.sqrt(numpy.sum(numpy.power(CoM - coordinates, 2), axis=1)) - - RgMassNum = numpy.sum(masses * numpy.power(MagnitudesOfCoM, 2)) - RgMassDen = numpy.sum(masses) - RGNumerator = numpy.sum(contrastSLDs * numpy.power(MagnitudesOfCoM, 2)) - RGDenominator = numpy.sum(contrastSLDs) - - - if RgMassDen <= 0: #Should never happen as there are no zero or negative mass atoms - rgMassValue = "NaN" - logging.warning("Atomic Mass is zero for all atoms in the system.") - else: - self.rGMass = numpy.sqrt(RgMassNum/RgMassDen) - rgMassValue = (str(round(numpy.sqrt(RgMassNum/RgMassDen),1)) + " Å") - - #Avoid division by zero - May occur through contrast matching - if RGDenominator == 0: - rGValue = "NaN" - logging.warning("Effective Coherent Scattering Length is zero for all atoms in the system.") - elif (RGNumerator/RGDenominator) < 0: - rGValue = (str(round(numpy.sqrt(-RGNumerator/RGDenominator),1)) + " Å") - logging.warning("Radius of Gyration Squared is negative. R(G)^2 is assumed to be |R(G)|* R(G).") - else: - rGValue = (str(round(numpy.sqrt(RGNumerator/RGDenominator),1)) + " Å") - - self.txtRgMass.setText(rgMassValue) - self.txtRG.setText(rGValue) - - def centerOfMass(self): - """Calculate Center of Mass(CoM) of provided atom""" - CoMnumerator= [0.0,0.0,0.0] - CoMdenominator = [0.0,0.0,0.0] - - for i in range(len(self.nuc_sld_data.pos_x)): - coordinates = [float(self.nuc_sld_data.pos_x[i]),float(self.nuc_sld_data.pos_y[i]),float(self.nuc_sld_data.pos_z[i])] - - #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(self.nuc_sld_data.pix_symbol[i]).neutron.b_c - - for j in range(3): #sets CiN - CoMnumerator[j] += (coordinates[j]*cohB) - CoMdenominator[j] += cohB - - CoM = [] - for i in range(3): - CoM.append(CoMnumerator[i]/CoMdenominator[i] if CoMdenominator != 0 else 0) #center of mass, test for division by zero - - return CoM def update_geometry_effects(self): @@ -1530,10 +1463,11 @@ def complete(self, input, update=None): # if Beta(Q) Calculation has been requested, run calculation if self.is_beta: - self.create_betaPlot() + self.data_betaQ = create_betaPlot(self.xValues, self.nuc_sld_data, self.npts_x, self.data_to_plot) if self.checkboxPluginModel.isChecked(): - self.writePlugin() + self.fQ = FQ(self.xValues, self.nuc_sld_data, self.npts_x) + gsc_model.writePlugin(self) self.cmdCompute.setText('Compute') self.cmdCompute.setToolTip("

Compute the scattering pattern and display 1D or 2D plot depending on the settings.

") @@ -1542,34 +1476,7 @@ def complete(self, input, update=None): self.cmdCompute.setEnabled(True) return - def create_betaPlot(self): - """Carry out the compuation of beta Q using provided & calculated data - Returns a list of BetaQ values - - """ - - #Center Of Mass Calculation - CoM = self.centerOfMass() - self.data_betaQ = numpy.array([]) - - # array of Q values - qX = self.xValues - - formFactor = self.data_to_plot - for a in range(self.npts_x): - r_x = numpy.subtract(self.nuc_sld_data.pos_x , CoM[0]) - r_y = numpy.subtract(self.nuc_sld_data.pos_y , CoM[1]) - r_z = numpy.subtract(self.nuc_sld_data.pos_z , CoM[2]) - magnitudeRelativeCoordinate = numpy.sqrt(numpy.power(r_x, 2) + numpy.power(r_y, 2) + numpy.power(r_z, 2)) - cohB = numpy.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in self.nuc_sld_data.pix_symbol]) - fQ = numpy.sum(cohB*(numpy.sum(numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate)))) - self.data_betaQ = numpy.append(self.data_betaQ,((fQ**2)/formFactor[a])) - - #Scale Beta Q to 0-1 - scalingFactor = self.data_betaQ[0] - self.data_betaQ = self.data_betaQ / scalingFactor - - return + def update_file_name(self): if self.checkboxPluginModel.isChecked(): @@ -1579,39 +1486,6 @@ def update_file_name(self): self.txtFileName.setText("") self.txtFileName.setEnabled(False) - - def writePlugin(self): - # check if file exists & assign filename - plugin_location = models.find_plugins_dir() - full_path = os.path.join(plugin_location, self.txtFileName.text()) - if os.path.splitext(full_path)[1] != ".py": - full_path += ".py" - - # Calculate F(Q) - qX = self.xValues - CoM = self.centerOfMass() - for a in range(self.npts_x): - r_x = numpy.subtract(self.nuc_sld_data.pos_x , CoM[0]) - r_y = numpy.subtract(self.nuc_sld_data.pos_y , CoM[1]) - r_z = numpy.subtract(self.nuc_sld_data.pos_z , CoM[2]) - magnitudeRelativeCoordinate = numpy.sqrt(numpy.power(r_x, 2) + numpy.power(r_y, 2) + numpy.power(r_z, 2)) - cohB = numpy.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in self.nuc_sld_data.pix_symbol]) - fQ = numpy.sum(cohB*(numpy.sum(numpy.sin(qX[a] * magnitudeRelativeCoordinate) / (qX[a] * magnitudeRelativeCoordinate)))) - self.fQ.append(fQ) - - scalingFactor = self.fQ[0] - self.fQ = [x / scalingFactor for x in self.fQ] - # generate the model representation as string - model_str = self.generateModel(full_path) - TabbedModelEditor.writeFile(full_path, model_str) - - self.manager.communicate.customModelDirectoryChanged.emit() - - # Notify the user - msg = "Custom model "+ plugin_location, self.txtFileName.text() + " successfully created." - logging.info(msg) - - def getFileName(self): plugin_location = models.find_plugins_dir() i = 0 @@ -1625,121 +1499,6 @@ def getFileName(self): i += 1 return ("custom_gsc" + str(i)) - - def generateModel(self, fname): - """ - generate model from the current plugin state - """ - nq = len(self.xValues) - logq = ','.join(f'{math.log(v):.15e}' for v in self.xValues.tolist()) - fQ = ','.join(f'{v:.15e}' for v in self.fQ) - logFQSQ = ','.join(f'{math.log(v **2):.15e}' for v in self.fQ) - logq = "{"+logq+"}" - fQ = "{"+fQ+"}" - logFQSQ = "{"+logFQSQ+"}" - rG = self.rGMass - model_str = (f''' -r""" -Example empirical model using interp. -""" -# Note: requires the pr-python-fq branch which may or may not have been merged. - -import numpy as np -from numpy import inf -from types import SimpleNamespace as dotted - - -name = "{self.txtFileName.text()}" -title = "Model precalculated from PDB file." -description = """ -Interpolate F(q) values from an interpolation table generated for the PDB -file {{pdbfile}}.pdb. -""" -#category = "shape:pdb" - -# ["name", "units", default, [lower, upper], "type","description"], -parameters = [ - ["sld", "1e-6/Ang^2", 1, [0, inf], "sld", "Protein scattering length density"], - ["sld_solvent", "1e-6/Ang^2", 0, [-inf, inf], "sld", "Solvent scattering length density"], - ["swelling", "", 1, [0, inf], "volume", "swelling parameter changing effective radius"], - ["protein_volume", "Ang^3", 1, [0, inf], "volume", ""], -] - -c_code = r""" -#define NQ {nq} -constant double LOGQ[NQ] = {logq}; -constant double FQ[NQ] = {fQ}; -constant double LOGFQSQ[NQ] = {logFQSQ}; - -static double -form_volume(double swelling, double protein_volume) -{{ - return protein_volume; -}} - -static double -radius_effective(int mode, double swelling,double protein_volume) -{{ - switch (mode) {{ - default: - case 1: // equivalent sphere - return (cbrt(protein_volume*3.0/4.0/M_PI))*swelling; - case 2: // radius of gyration - return {rG}*swelling; - }} -}} - -static void -Fq(double q, double *f1, double *f2, double sld, double sld_solvent, double swelling, double protein_volume) -{{ - const double logq = log(q*swelling); - if (logq < LOGQ[0] || logq > LOGQ[NQ-1]) {{ - *f1 = *f2 = NAN; - return; - }} - - const double contrast = (sld - sld_solvent); - const double scale = contrast * form_volume(swelling, protein_volume); - - // binary search - int steps = 0; - const int max_steps = (int)(ceil(log((double)(NQ))/log(2.0))); - - int high = NQ-1; - int low = 0; - while (low < high-1) {{ - int mid = (high + low) / 2; - if (logq < LOGQ[mid]) {{ - high = mid; - }} else {{ - low = mid; - }} -//printf("q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,LOGQ[low],logq,LOGQ[high]); - if (steps++ > max_steps) {{ - printf("Binary search failed for q=%g\\n", q); - *f1 = *f2 = NAN; - return; - }} - }} - //high = low+1; - // linear interpolation - const double x1 = LOGQ[low]; - const double x2 = LOGQ[high]; - const double frac = (logq - x1)/(x2-x1); - *f1 = scale*(FQ[low]*(1-frac) + FQ[high]*frac); - *f2 = scale*scale*exp(LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); -//printf("scale: %g\\n", scale); -//printf("Done with q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,x1,logq, x2); -//printf("Frac: %g of interval [%g, %g] gives %g\\n", frac, LOGFQSQ[low],LOGFQSQ[high],LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); -}} -""" -#print(c_code) - -have_Fq = True -radius_effective_modes = ["equivalent sphere", "radius of gyration"] -''').lstrip().rstrip() - - return model_str def onSaveFile(self): @@ -1819,6 +1578,8 @@ def plot_1_2d(self): int(self.graph_num)) dataBetaQ.xaxis(r'\rm{Q_{x}}', r'\AA^{-1}') dataBetaQ.yaxis(r'\rm{Beta(Q)}', 'cm^{-1}') + + self.graph_num += 1 else: data = Data2D(image=numpy.nan_to_num(self.data_to_plot), qx_data=self.data.qx_data, diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 3dc5abe08e..07553ce394 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -5,6 +5,8 @@ import os import numpy as np +import periodictable + try: if os.environ.get('SAS_NUMBA', '1').lower() in ('1', 'yes', 'true', 't'): @@ -514,4 +516,109 @@ def _spin_weights(in_spin, out_spin): ) return weight +def radius_of_gyration(nuc_sld_data): + #Calculate Center of Mass(CoM) First + CoM = centerOfMass(nuc_sld_data) + + #Now Calculate RoG + guinier_num = guinier_den = rog_num = rog_den = 0.0 + + dtype = np.dtype('double') + x, y, z = nuc_sld_data.pos_x, nuc_sld_data.pos_y, nuc_sld_data.pos_z + pix_symbol = nuc_sld_data.pix_symbol + coordinates = np.array([x, y, z], dtype=dtype).T + slds, masses = np.empty(len(pix_symbol), dtype), np.empty(len(pix_symbol), dtype) + for i, sym in enumerate(pix_symbol): + atom = periodictable.elements.symbol(sym) + masses[i] = atom.mass + slds[i] = atom.neutron.b_c + #solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 + + #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. + # contrastSLD = sld - solvent_sld #femtometer + contrastSLDs = slds #femtometer + rsq = np.sum((CoM - coordinates)**2, axis=1) + + rog_num = np.sum(masses * rsq) + rog_den = np.sum(masses) + guinier_num = np.sum(contrastSLDs * rsq) + guinier_den = np.sum(contrastSLDs) + + + if rog_den <= 0: #Should never happen as there are no zero or negative mass atoms + rog_mass = "NaN" + logging.warning("Atomic Mass is zero for all atoms in the system.") + else: + rGMass = np.sqrt(rog_num/rog_den) + rog_mass = (str(round(np.sqrt(rog_num/rog_den),1)) + " Å") + + #Avoid division by zero - May occur through contrast matching + if guinier_den == 0: + guinier_value = "NaN" + logging.warning("Effective Coherent Scattering Length is zero for all atoms in the system.") + elif (guinier_num/guinier_den) < 0: + guinier_value = (str(round(np.sqrt(-guinier_num/guinier_den),1)) + " Å") + logging.warning("Radius of Gyration Squared is negative. R(G)^2 is assumed to be |R(G)|* R(G).") + else: + guinier_value = (str(round(np.sqrt(guinier_num/guinier_den),1)) + " Å") + + return [rog_mass,guinier_value,rGMass] #[String, String, Float], float used for plugin model + + +def centerOfMass(nuc_sld_data): + """Calculate Center of Mass(CoM) of provided atom""" + CoMnumerator= [0.0,0.0,0.0] + CoMdenominator = [0.0,0.0,0.0] + + for i in range(len(nuc_sld_data.pos_x)): + coordinates = [float(nuc_sld_data.pos_x[i]),float(nuc_sld_data.pos_y[i]),float(nuc_sld_data.pos_z[i])] + + #Coh b - Coherent Scattering Length(fm) + cohB = periodictable.elements.symbol(nuc_sld_data.pix_symbol[i]).neutron.b_c + + for j in range(3): #sets CiN + CoMnumerator[j] += (coordinates[j]*cohB) + CoMdenominator[j] += cohB + + CoM = [] + for i in range(3): + CoM.append(CoMnumerator[i]/CoMdenominator[i] if CoMdenominator != 0 else 0) #center of mass, test for division by zero + + return CoM + +def create_betaPlot(qX, nuc_sld_data, npts_x, formFactor): + """Carry out the compuation of beta Q using provided & calculated data + Returns a list of BetaQ values + + """ + fQ = FQ(qX, nuc_sld_data, npts_x) + + #Center Of Mass Calculation + data_betaQ = (fQ**2)/formFactor + + + #Scale Beta Q to 0-1 + scalingFactor = data_betaQ[0] + data_betaQ = data_betaQ / scalingFactor + + return data_betaQ + + +def FQ(qX, nuc_sld_data, npts_x): + fQlist = np.empty(npts_x) + CoM = centerOfMass(nuc_sld_data) + r_x = np.subtract(nuc_sld_data.pos_x , CoM[0]) + r_y = np.subtract(nuc_sld_data.pos_y , CoM[1]) + r_z = np.subtract(nuc_sld_data.pos_z , CoM[2]) + magnitudeRelativeCoordinate = np.sqrt(np.power(r_x, 2) + np.power(r_y, 2) + np.power(r_z, 2)) + cohB = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sld_data.pix_symbol]) + + for i in range(npts_x): + fQ = np.sum(cohB*(np.sin(qX[i] * magnitudeRelativeCoordinate) / (qX[i] * magnitudeRelativeCoordinate))) + fQlist[i] = (fQ) + + fQlist = fQlist / abs(np.sum(cohB)) #normalization + + return fQlist + diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py new file mode 100644 index 0000000000..ac19b19b41 --- /dev/null +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -0,0 +1,156 @@ +""" +create plugin model from the Generic Scattering Calculator +""" +import os +import logging +import math + +from sas.sascalc.fit import models +from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor + + +def writePlugin(self): + # check if file exists & assign filename + plugin_location = models.find_plugins_dir() + full_path = os.path.join(plugin_location, self.txtFileName.text()) + if os.path.splitext(full_path)[1] != ".py": + full_path += ".py" + + # generate the model representation as string + model_str = generateModel(self) + TabbedModelEditor.writeFile(full_path, model_str) + + self.manager.communicate.customModelDirectoryChanged.emit() + + # Notify the user + msg = "Custom model " + plugin_location, self.txtFileName.text() + \ + " successfully created." + logging.info(msg) + +def generateModel(self): + """ + generate model from the current plugin state + """ + + """ + This should be the correct normalization, but P(Q) has already been rescaled in a different part of the code + + pix_symbol = self.nuc_sld_data.pix_symbol + sld = 0 + for i, sym in enumerate(pix_symbol): + atom = periodictable.elements.symbol(sym) + sld += atom.neutron.b_c + #normPQ = self.data_to_plot / (sld**2)""" + normPQ = self.data_to_plot/self.data_to_plot[0] #temporary fix + + + nq = len(self.xValues) + logq = ','.join(f'{math.log(v):.15e}' for v in self.xValues.tolist()) + fQ = ','.join(f'{v:.15e}' for v in self.fQ.tolist()) + logFQSQavg = ','.join(f'{math.log(v):.15e}' for v in normPQ) + logq = "{"+logq+"}" + fQ = "{"+fQ+"}" + logFQSQ = "{"+logFQSQavg+"}" + rG = self.rGMass + model_str = (f''' +r""" +Example empirical model using interp. +""" +# Note: requires the pr-python-fq branch which may or may not have been merged. + +import numpy as np +from numpy import inf +from types import SimpleNamespace as dotted + + +name = "{self.txtFileName.text()}" +title = "Model precalculated from PDB file." +description = """ +Interpolate F(q) values from an interpolation table generated for the PDB +file {{pdbfile}}.pdb. +""" +#category = "shape:pdb" + +# ["name", "units", default, [lower, upper], "type","description"], +parameters = [ + ["sld", "1e-6/Ang^2", 1, [0, inf], "sld", "Protein scattering length density"], + ["sld_solvent", "1e-6/Ang^2", 0, [-inf, inf], "sld", "Solvent scattering length density"], + ["swelling", "", 1, [0, inf], "volume", "swelling parameter changing effective radius"], + ["protein_volume", "Ang^3", 1, [0, inf], "volume", ""], +] + +c_code = r""" +#define NQ {nq} +constant double LOGQ[NQ] = {logq}; +constant double FQ[NQ] = {fQ}; +constant double LOGFQSQ[NQ] = {logFQSQ}; + +static double +form_volume(double swelling, double protein_volume) +{{ + return protein_volume; +}} + +static double +radius_effective(int mode, double swelling,double protein_volume) +{{ + switch (mode) {{ + default: + case 1: // equivalent sphere + return (cbrt(protein_volume*3.0/4.0/M_PI))*swelling; + case 2: // radius of gyration + return {rG}*swelling; + }} +}} + +static void +Fq(double q, double *f1, double *f2, double sld, double sld_solvent, double swelling, double protein_volume) +{{ + const double logq = log(q*swelling); + if (logq < LOGQ[0] || logq > LOGQ[NQ-1]) {{ + *f1 = *f2 = NAN; + return; + }} + + const double contrast = (sld - sld_solvent); + const double scale = contrast * form_volume(swelling, protein_volume); + + // binary search + int steps = 0; + const int max_steps = (int)(ceil(log((double)(NQ))/log(2.0))); + + int high = NQ-1; + int low = 0; + while (low < high-1) {{ + int mid = (high + low) / 2; + if (logq < LOGQ[mid]) {{ + high = mid; + }} else {{ + low = mid; + }} +//printf("q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,LOGQ[low],logq,LOGQ[high]); + if (steps++ > max_steps) {{ + printf("Binary search failed for q=%g\\n", q); + *f1 = *f2 = NAN; + return; + }} + }} + //high = low+1; + // linear interpolation + const double x1 = LOGQ[low]; + const double x2 = LOGQ[high]; + const double frac = (logq - x1)/(x2-x1); + *f1 = scale*(FQ[low]*(1-frac) + FQ[high]*frac); + *f2 = scale*scale*exp(LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +//printf("scale: %g\\n", scale); +//printf("Done with q: %g in [%d, %d] (%g <= %g <= %g)\\n",q,low,high,x1,logq, x2); +//printf("Frac: %g of interval [%g, %g] gives %g\\n", frac, LOGFQSQ[low],LOGFQSQ[high],LOGFQSQ[low]*(1-frac) + LOGFQSQ[high]*frac); +}} +""" +#print(c_code) + +have_Fq = True +radius_effective_modes = ["equivalent sphere", "radius of gyration"] +''').lstrip().rstrip() + + return model_str \ No newline at end of file From a1117806c44be7cea59fd3fcc9cde27bb434d814 Mon Sep 17 00:00:00 2001 From: smalex-z Date: Thu, 10 Aug 2023 15:37:34 -0400 Subject: [PATCH 12/33] got rid of some conditionals & moved code into qtgui --- .../GenericScatteringCalculator.py | 53 +++++++++---------- src/sas/sascalc/calculator/gsc_model.py | 30 +++++------ 2 files changed, 38 insertions(+), 45 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 4cd8713bab..b22ba27761 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -561,23 +561,20 @@ def change_data_type(self): self.check_for_magnetic_controls() def change_qValidator(self): + #GSC default values .3 and .0003; perhaps better to use values based on RG in future. + #note: Fitting window defaults to .5 and .0005. Perhaps better to use those? if float(self.txtQxMax.text()) == 0: self.txtQxMax.setText("0.3") if float(self.txtQxMin.text()) == 0: self.txtQxMin.setText("0.0003") - if self.checkboxLogSpace.isChecked(): + min = 0 if not self.checkboxLogSpace.isChecked() else 1e-10 # 0 < Qmin&QMax <= 1000 - self.txtQxMax.setValidator(QtGui.QDoubleValidator(1e-10,1000,10, - self.txtQxMax)) - self.txtQxMin.setValidator(QtGui.QDoubleValidator(1e-10,1000,10, - self.txtQxMin)) - else: - # 0 <= Qmin&QMax <= 1000 - self.txtQxMax.setValidator(QtGui.QDoubleValidator(0,1000,10, - self.txtQxMax)) - self.txtQxMin.setValidator(QtGui.QDoubleValidator(0,1000,10, - self.txtQxMin)) + self.txtQxMax.setValidator(QtGui.QDoubleValidator(min,1000,10, + self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(min,1000,10, + self.txtQxMin)) + return @@ -618,28 +615,23 @@ def change_is_avg(self): # did user request Beta(Q) calculation? self.is_beta = (self.cbOptionsCalc.currentIndex() == 2) # If averaging then set to 0 and diable the magnetic SLD textboxes - if self.is_avg: - self.txtMx.setEnabled(False) - self.txtMy.setEnabled(False) - self.txtMz.setEnabled(False) + self.txtMx.setEnabled(not self.is_avg) + self.txtMy.setEnabled(not self.is_avg) + self.txtMz.setEnabled(not self.is_avg) + self.txtQxMin.setEnabled(self.is_avg) + self.checkboxLogSpace.setChecked(self.is_avg) + self.checkboxLogSpace.setEnabled(self.is_avg) + self.checkboxPluginModel.setEnabled(self.is_avg) + + if self.is_avg: self.txtMx.setText("0.0") self.txtMy.setText("0.0") self.txtMz.setText("0.0") - self.txtQxMin.setEnabled(True) self.txtQxMin.setText(str(float(self.txtQxMax.text())*.001)) - self.checkboxLogSpace.setChecked(True) - self.checkboxLogSpace.setEnabled(True) - self.checkboxPluginModel.setEnabled(True) + # If not averaging then re-enable the magnetic sld textboxes else: - self.txtMx.setEnabled(True) - self.txtMy.setEnabled(True) - self.txtMz.setEnabled(True) - self.txtQxMin.setEnabled(False) self.txtQxMin.setText(str(float(self.txtQxMax.text())*-1)) - self.checkboxLogSpace.setChecked(False) - self.checkboxLogSpace.setEnabled(False) - self.checkboxPluginModel.setEnabled(False) self.checkboxPluginModel.setChecked(False) self.txtFileName.setEnabled(False) @@ -1467,7 +1459,14 @@ def complete(self, input, update=None): if self.checkboxPluginModel.isChecked(): self.fQ = FQ(self.xValues, self.nuc_sld_data, self.npts_x) - gsc_model.writePlugin(self) + gscmodel = gsc_model.writePlugin(self) #[0] = model, [1] = fullpath, [2] = pluginlocation + TabbedModelEditor.writeFile(gscmodel[1], gscmodel[0]) + self.manager.communicate.customModelDirectoryChanged.emit() + + # Notify the user + msg = "Custom model " + gscmodel[2], self.txtFileName.text() + \ + " successfully created." + logging.info(msg) self.cmdCompute.setText('Compute') self.cmdCompute.setToolTip("

Compute the scattering pattern and display 1D or 2D plot depending on the settings.

") diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py index ac19b19b41..c9ff56cca1 100644 --- a/src/sas/sascalc/calculator/gsc_model.py +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -9,25 +9,19 @@ from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor -def writePlugin(self): +def writePlugin(obj): # check if file exists & assign filename plugin_location = models.find_plugins_dir() - full_path = os.path.join(plugin_location, self.txtFileName.text()) + full_path = os.path.join(plugin_location, obj.txtFileName.text()) if os.path.splitext(full_path)[1] != ".py": full_path += ".py" # generate the model representation as string - model_str = generateModel(self) - TabbedModelEditor.writeFile(full_path, model_str) + model_str = generateModel(obj) - self.manager.communicate.customModelDirectoryChanged.emit() - - # Notify the user - msg = "Custom model " + plugin_location, self.txtFileName.text() + \ - " successfully created." - logging.info(msg) - -def generateModel(self): + return [model_str , full_path, plugin_location] + +def generateModel(obj): """ generate model from the current plugin state """ @@ -41,17 +35,17 @@ def generateModel(self): atom = periodictable.elements.symbol(sym) sld += atom.neutron.b_c #normPQ = self.data_to_plot / (sld**2)""" - normPQ = self.data_to_plot/self.data_to_plot[0] #temporary fix + normPQ = obj.data_to_plot/obj.data_to_plot[0] #temporary fix - nq = len(self.xValues) - logq = ','.join(f'{math.log(v):.15e}' for v in self.xValues.tolist()) - fQ = ','.join(f'{v:.15e}' for v in self.fQ.tolist()) + nq = len(obj.xValues) + logq = ','.join(f'{math.log(v):.15e}' for v in obj.xValues.tolist()) + fQ = ','.join(f'{v:.15e}' for v in obj.fQ.tolist()) logFQSQavg = ','.join(f'{math.log(v):.15e}' for v in normPQ) logq = "{"+logq+"}" fQ = "{"+fQ+"}" logFQSQ = "{"+logFQSQavg+"}" - rG = self.rGMass + rG = obj.rGMass model_str = (f''' r""" Example empirical model using interp. @@ -63,7 +57,7 @@ def generateModel(self): from types import SimpleNamespace as dotted -name = "{self.txtFileName.text()}" +name = "{obj.txtFileName.text()}" title = "Model precalculated from PDB file." description = """ Interpolate F(q) values from an interpolation table generated for the PDB From 003039118e063e235db8d6ec7e73b4d4cc5303a7 Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 30 Oct 2023 00:19:05 -0400 Subject: [PATCH 13/33] update the help files (documentation files) for the custeromFitModels branch. --- .../media/GSC_Oct282023_GUI_Index.jpg | Bin 0 -> 289632 bytes .../media/GSC_Oct282023_GUI_Index2.jpg | Bin 0 -> 283554 bytes .../media/gsc_ex_customModel_data.rst | 32 ++++++++++++++++++ .../media/gsc_ex_customModel_data_Fig1.jpg | Bin 0 -> 126030 bytes .../media/gsc_ex_customModel_data_Fig2.jpg | Bin 0 -> 44969 bytes .../Calculators/media/sas_calculator_help.rst | 14 ++++---- 6 files changed, 40 insertions(+), 6 deletions(-) create mode 100644 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functionality of the Generic scattering calculator using the default starting values with no files loaded. From 23a876859493b126fdc2d6fadac12991f420289c Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 30 Oct 2023 07:04:10 -0400 Subject: [PATCH 14/33] update documents (help files) for custom models generated by generic scattering calculator. --- src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst | 5 +++++ src/sas/qtgui/Calculators/media/sas_calculator_help.rst | 1 + 2 files changed, 6 insertions(+) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index e6842e28f8..b138a56a79 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -30,3 +30,8 @@ The following figure shows the comparison between one experimental apoferritin p .. figure:: gsc_ex_customModel_data_Fig2.jpg + +*Document History* + +| 2023-10-30 Yun Liu + diff --git a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst index 2c7e3ea006..b71e44585b 100755 --- a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst +++ b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst @@ -640,3 +640,4 @@ References | 2015-05-01 Steve King | 2021-09-14 Robert Bourne +| 2023-10-30 Yun Liu From 33022020c3c8475b8dd35bb9158621478c8dba3a Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 6 Nov 2023 16:58:56 -0500 Subject: [PATCH 15/33] Update the documentation file (help file) for the customMFitModels --- src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index b138a56a79..5c9e7a4999 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -11,6 +11,9 @@ In this example, the custom model function, custom_apoferritinLong, is written b This custerom model returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. (Note that $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation.) +Warning: When generating the data points using the Generic Scattering Calculator, please be careful for the follwoing two issues: +1) There should be $enough$ data points when generating the plugin model. Because the plugin model will calculate the theoretical data points by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each Q value, the Q range given in the Generic Scattering Calculator should be larger than the Q range one would like to use to fit the experimental data. + The fitting GUI is shown in the following. .. figure:: gsc_ex_customModel_data_Fig1.jpg From 4e6cfc25ab9fd66965dcfd4936683d2d7cd85163 Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 6 Nov 2023 21:12:33 -0500 Subject: [PATCH 16/33] Further update the documentation file. --- src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index 5c9e7a4999..221a99a192 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -11,8 +11,8 @@ In this example, the custom model function, custom_apoferritinLong, is written b This custerom model returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. (Note that $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation.) -Warning: When generating the data points using the Generic Scattering Calculator, please be careful for the follwoing two issues: -1) There should be $enough$ data points when generating the plugin model. Because the plugin model will calculate the theoretical data points by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each Q value, the Q range given in the Generic Scattering Calculator should be larger than the Q range one would like to use to fit the experimental data. +Warning: When generating the data points using the Generic Scattering Calculator, please be careful about the follwoing two issues: +1) There should be $enough$ number of data points when generating the plugin model. Because the plugin model will calculate the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each $Q$ value, the $Q$ range given in the Generic Scattering Calculator should be larger than the $Q$ range one would like to use to fit the experimental data. The fitting GUI is shown in the following. From 2397c0afbab9dd87e3b2a39bbc81d0ce73f22a85 Mon Sep 17 00:00:00 2001 From: Yun Liu <39501585+yunliu01@users.noreply.github.com> Date: Wed, 17 Jan 2024 12:43:04 -0500 Subject: [PATCH 17/33] Update gsc_model.py Add the scaling factor for F(q) and P(Q) so that the absolute intensity is correct for the plugin model --- src/sas/sascalc/calculator/gsc_model.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py index c9ff56cca1..4ec7a6b16b 100644 --- a/src/sas/sascalc/calculator/gsc_model.py +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -46,6 +46,7 @@ def generateModel(obj): fQ = "{"+fQ+"}" logFQSQ = "{"+logFQSQavg+"}" rG = obj.rGMass + prefactor = 1e-2 model_str = (f''' r""" Example empirical model using interp. @@ -78,6 +79,7 @@ def generateModel(obj): constant double LOGQ[NQ] = {logq}; constant double FQ[NQ] = {fQ}; constant double LOGFQSQ[NQ] = {logFQSQ}; +constant double prefactor = {prefactor}; static double form_volume(double swelling, double protein_volume) @@ -107,7 +109,7 @@ def generateModel(obj): }} const double contrast = (sld - sld_solvent); - const double scale = contrast * form_volume(swelling, protein_volume); + const double scale = prefactor * contrast * form_volume(swelling, protein_volume); // binary search int steps = 0; @@ -147,4 +149,4 @@ def generateModel(obj): radius_effective_modes = ["equivalent sphere", "radius of gyration"] ''').lstrip().rstrip() - return model_str \ No newline at end of file + return model_str From a3705995980dc98def0b564cfdf86f83135ae951 Mon Sep 17 00:00:00 2001 From: Liu Date: Wed, 17 Jan 2024 18:06:29 -0500 Subject: [PATCH 18/33] Update the documentation files. --- .../media/gsc_ex_customModel_data.rst | 9 +++++---- .../media/gsc_ex_customModel_data_Fig3.jpg | Bin 0 -> 127213 bytes .../Calculators/media/sas_calculator_help.rst | 8 +++++--- 3 files changed, 10 insertions(+), 7 deletions(-) create mode 100644 src/sas/qtgui/Calculators/media/gsc_ex_customModel_data_Fig3.jpg diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index 221a99a192..6d4a229621 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -5,14 +5,15 @@ Example: Fit the experimental data using the calculated $P(Q)$ from a PDB file ================================== -In this example, the custom model function, custom_apoferritinLong, is written by the Generic Scattering Calculator using a PDB file for apoferritin. -(The apoferritin PDB in this example can be accessed at https://www.rcsb.org/structure/6z6u ) +In this example, the custom model function, custom_apoferritinLong, is written by the Generic Scattering Calculator using a PDB file for apoferritin. (The apoferritin PDB in this example can be accessed at https://www.rcsb.org/structure/6z6u ) In the Generic Scattering Calculator, one should choose the option, Debye full avg. w/ $\beta(Q)$, after loading the apoferritin PDB file. (See an example picture below.) This allows a person to set the low-Q and high-Q limit and the number of data points. Then one should check the box, Export Model, and fill the blank box with the file name of the custom plugin model. In this case, we can put custom_apoferritinLong into this box. After all these, click Compute to calculate $P(Q)$ and $\beta(Q)$, and generate the file into the plugin model directory of the SasView. Once the computation is finished, the plugin model is ready to use to fit scattering data. -This custerom model returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. +.. figure:: gsc_ex_customModel_data_Fig1.jpg + +In Fit panel, when one selects "Plugin Models" in the Categoery box, the custom model should already exsit in the SasView directroy and can be found in the drop down menu of the "Model name". This custom model, custom_apoferritinLong, returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. (Note that $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation.) Warning: When generating the data points using the Generic Scattering Calculator, please be careful about the follwoing two issues: -1) There should be $enough$ number of data points when generating the plugin model. Because the plugin model will calculate the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each $Q$ value, the $Q$ range given in the Generic Scattering Calculator should be larger than the $Q$ range one would like to use to fit the experimental data. +1) There should be $enough$ number of data points when generating the plugin model. Because the plugin model will calculate the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each $Q$ value, the theoretical curve needs to be calculated by considering the resolution function. Therefore, the $Q$ range given in the Generic Scattering Calculator should be larger than the $Q$ range of the experimental data. If the $Q$ range of theoretical data is too close to (or smaller than) that of the experimental data, the calculated theoretiecal values may all return as "NaN". When this happens, the plugin model will not be able to be used to fit an experimental data. 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wrSI>>DY73n&Gg8b$B>~c&pPGl-YKW0zY)ldgt1r2ldJ!=yZH^!Zv3A4Zz_`9C;$Ke literal 0 HcmV?d00001 diff --git a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst index b71e44585b..cb68cc47f0 100755 --- a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst +++ b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst @@ -264,11 +264,13 @@ Information Panel 20) Starts the computation of the scattering pattern. 21) Reset GUI to the initial state. 22) If a PDB file is loaded, the radius of gyration is calculated and displayed. "Rg-MASS" is the radius of gyration based on the mass of all atoms in a molecule. "RG-SLD" is the radius of gyration based on the scattering length of all atoms. - 23) If the option, Debye full avg. w/ $\beta(Q)$, is chosen, one has the option to check the box "Export Model". Once checked, one can input a file name in the box below. During the computation, the program then exports the calcualted normalized form factor, $P(Q)$, and $\beta(Q)$ into this file that automatically become a model in the "Plugin Models". The model name is the same as the file name given in the blox below "Export Model". Click :ref:`here ` to see an example how to use the exported model function to fit an experimental data. + 23) If the option, Debye full avg. w/ $\beta(Q)$, is chosen, one has the option to check the box "Export Model". Once checked, one can input a file name in the box below. During the computation, the program then exports the calcualted normalized form factor, $P(Q)$, and $\beta(Q)$ into this file that automatically become a model in the "Plugin Models". The model name is the same as the file name given in the blox below "Export Model". + +One example is given here ( Click :ref:`here ` ) to illustrate how to calculate $P(Q)$ and $\beta(Q)$ using a PDB file of a protein. These are 1D functions after averaging over all orientiations. The program can generate a custom model function, which one can use to fit the 1D small angle scattering data. -As an example :ref:`here ` you can find a simple demonstration of -the functionality of the Generic scattering calculator using the default +One other example ( Click :ref:`here ` ) is a simple demonstration of +the functionality of the Generic scattering calculator to calculate the 2D scattering pattern using the default starting values with no files loaded. After computation the result will appear in the From 300cfdb81820d6ada9b73769b8e2f64ed54cc6f0 Mon Sep 17 00:00:00 2001 From: Liu Date: Wed, 17 Jan 2024 18:57:08 -0500 Subject: [PATCH 19/33] Update the documentation --- .../media/gsc_ex_customModel_data.rst | 2 +- .../media/gsc_ex_customModel_data_Fig3.jpg | Bin 127213 -> 128865 bytes 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index 6d4a229621..40656665fa 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -7,7 +7,7 @@ Example: Fit the experimental data using the calculated $P(Q)$ from a PDB file In this example, the custom model function, custom_apoferritinLong, is written by the Generic Scattering Calculator using a PDB file for apoferritin. (The apoferritin PDB in this example can be accessed at https://www.rcsb.org/structure/6z6u ) In the Generic Scattering Calculator, one should choose the option, Debye full avg. w/ $\beta(Q)$, after loading the apoferritin PDB file. (See an example picture below.) This allows a person to set the low-Q and high-Q limit and the number of data points. Then one should check the box, Export Model, and fill the blank box with the file name of the custom plugin model. In this case, we can put custom_apoferritinLong into this box. After all these, click Compute to calculate $P(Q)$ and $\beta(Q)$, and generate the file into the plugin model directory of the SasView. Once the computation is finished, the plugin model is ready to use to fit scattering data. -.. figure:: gsc_ex_customModel_data_Fig1.jpg +.. figure:: gsc_ex_customModel_data_Fig3.jpg In Fit panel, when one selects "Plugin Models" in the Categoery box, the custom model should already exsit in the SasView directroy and can be found in the drop down menu of the "Model name". This custom model, custom_apoferritinLong, returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. 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z;D}h(KLTB*4F8OOyw=RAdr0g~we=dt0dbg{b(FKSf|*7hGN(r&`wC-JQDg~xLJ##F zRGzf93rj5oy6lP=wXMW-MF4$6kMM(xTd|M&3l>#I&@u4M4pRe1C{tOaTmF@)XMQ)U z#j;Z;pAiL|=)u|Gi%)xvceNYUSw=iZnkZr| zm86tf#gW~VQILixP^-#z9^hBLGqlLpl7#VA`sH^L46=tvou!qtNV^3zUqpb%HyM7V zzh%@(_d54Q@P%iE0r|QY|6#)c0`^ zQ)>M1@op2dCC_xirvr<NPFQ(doy8ZxZWaSQAlPl%~EI-Q$DyNu#Su6U@;OO2<_{F;2 zxP+}r3^3T8sJ}P*s)uSG8S%7HvFz8A)EDR9Yy>C&jo|wY%kuP6j(-z>yj1RI=p28! wrSI>>DY73n&Gg8b$B>~c&pPGl-YKW0zY)ldgt1r2ldJ!=yZH^!Zv3A4Zz_`9C;$Ke From 93b4e1e38065babcc3926d68c2c76268a434f046 Mon Sep 17 00:00:00 2001 From: Liu Date: Thu, 18 Jan 2024 18:24:07 -0500 Subject: [PATCH 20/33] Update the help document --- .../media/gsc_ex_customModel_data.rst | 36 +++++++++++++------ 1 file changed, 26 insertions(+), 10 deletions(-) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index 40656665fa..7d9f28e7ee 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -5,35 +5,51 @@ Example: Fit the experimental data using the calculated $P(Q)$ from a PDB file ================================== -In this example, the custom model function, custom_apoferritinLong, is written by the Generic Scattering Calculator using a PDB file for apoferritin. (The apoferritin PDB in this example can be accessed at https://www.rcsb.org/structure/6z6u ) In the Generic Scattering Calculator, one should choose the option, Debye full avg. w/ $\beta(Q)$, after loading the apoferritin PDB file. (See an example picture below.) This allows a person to set the low-Q and high-Q limit and the number of data points. Then one should check the box, Export Model, and fill the blank box with the file name of the custom plugin model. In this case, we can put custom_apoferritinLong into this box. After all these, click Compute to calculate $P(Q)$ and $\beta(Q)$, and generate the file into the plugin model directory of the SasView. Once the computation is finished, the plugin model is ready to use to fit scattering data. +(Pictures in this document were generated using SasView 6.0.0.) To calculate $P(Q)$ from a PDB file, use the Generic Scattering Calculator in the Tools menu. In this example, a PDB file for apoferritin was downloaded from the PDB data bank (https://www.rcsb.org/structure/6z6u). The custom model function, custom_apoferritinLong, was obtained from the scattering calculator using the Debye full avg. w/ $\beta(Q)$ option after loading the apoferritin PDB file (see print-screen below). Note that the q-range and the number of data points can be customized. The Export Model box should be checked to enable a file name for the custom plugin model that will be produced (custom_apoferritinLong). Clicking "Compute" launches the calculation of $P(Q)$ and $\beta(Q)$, and generate the file into the plugin model directory of the SasView. Once the computation is finished, the plugin model is ready to use to fit scattering data. .. figure:: gsc_ex_customModel_data_Fig3.jpg -In Fit panel, when one selects "Plugin Models" in the Categoery box, the custom model should already exsit in the SasView directroy and can be found in the drop down menu of the "Model name". This custom model, custom_apoferritinLong, returns the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. -(Note that $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation.) +To use the calculated custom apoferritinLong model in Fit panel, one selects "Plugin Models" in the Category box. The custom model should already exist in the SasView directory and can be found in the drop down menu of the "Model name". This custom model, custom_apoferritinLong, returns both the normalized form factor, $\tilde{P}(Q)$, and $\beta(Q)$ caculated using the PDB file. But $\beta(Q)$ is only used if one needs to fit the data with the inter-particle structure factor, $S(Q)$, with the static decoupling approximation. -Warning: When generating the data points using the Generic Scattering Calculator, please be careful about the follwoing two issues: -1) There should be $enough$ number of data points when generating the plugin model. Because the plugin model will calculate the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. 2) Because each instrument has a resolution function for each $Q$ value, the theoretical curve needs to be calculated by considering the resolution function. Therefore, the $Q$ range given in the Generic Scattering Calculator should be larger than the $Q$ range of the experimental data. If the $Q$ range of theoretical data is too close to (or smaller than) that of the experimental data, the calculated theoretiecal values may all return as "NaN". When this happens, the plugin model will not be able to be used to fit an experimental data. +Warning: when generating the custom plugin model using the Generic Scattering Calculator, please be careful about the following two issues before using it: -The fitting GUI is shown in the following. +1) There should be $enough$ number of data points included in the plugin model. Because the plugin model calculates the theoretical $I(Q)$ by interpolating the data during the fitting, the more data points generated by the Generic Scattering Calculator, the more accurate the theoretical curves is. + +2) Because each instrument has a resolution function for each $Q$ value, the theoretical curve needs to be calculated by considering the resolution function. To make the fitting function working properly, the $Q$ range calculated for the plugin model in the Generic Scattering Calculator should be larger than the $Q$ range of the experimental data. If the $Q$ range of theoretical data is too close to (or smaller than) that of the experimental data, the calculated theoretical values may all return as "NaN". When this happens, the plugin model will not function properly to fit experimental data. + +The following example is to demonstrate how to fit the data with the calculated form factor. .. figure:: gsc_ex_customModel_data_Fig1.jpg -The scattering pattern, $I(Q)$, is calcualted as +The scattering pattern, $I(Q)$, is calculated as .. math:: - I(\mathbf{Q}) = \frac{scale}{V}(SLD - SLD\_solvent)^2V_{protein} \tilde{P}(Q\alpha) + background + I(Q) = \frac{scale}{V}(SLD - SLD_{solvent})^2V_{protein} \tilde{P}(Q\alpha)S_{eff}(Q) + background -$SLD$ is the scattering length density of the protein (or particle). And $SLD\_solvent$ is the scatteirng length density of solvent. +$SLD$ is the scattering length density of the protein (or particle). And $SLD\_solvent$ is the scattering length density of solvent. $V_{protein}$ is the protein volume. If the scattering length density and protein volume are assigned with correct values, $scale$ is the volume fraction of the protein ( or particle). $\alpha$ is the swelling factor. In general, $\alpha$ should be one (or close to one). The parameter is introduced just in case that there is a slight swelling of the particle. -The following figure shows the comparison between one experimental apoferritin protein SANS data with the calculated $I(Q)$ using this model. +$S_{eff}(Q)$ is the effective structure factor with + +.. math:: + S_{eff}(Q) = 1 + \beta(Q\alpha)(S(Q)+1) + +And $S(Q)$ is the interparticule structure factor. + +For dilute solutions, it is simplified as + +.. math:: + I(Q) = \frac{scale}{V}(SLD - SLD_{solvent})^2V_{protein} \tilde{P}(Q\alpha) + background + +The following figure shows the comparison between one experimental apoferritin protein SANS data at a dilute sample with the calculated $I(Q)$ using this model. .. figure:: gsc_ex_customModel_data_Fig2.jpg +If one needs to fit concentrated protein solutions, it needs to choose the appropriate structure factor. If a protein is anisotropic, one also needs to use the static decoupling approximation. $\beta(Q)$ will be automatially used during the fitting. However, if a protein is nearly spherical such as apoferritin, there is no need to use the static decoupling approximation. + *Document History* From 2dbad8ec03fd978a473757c595d54c23a57bf77f Mon Sep 17 00:00:00 2001 From: Liu Date: Fri, 19 Jan 2024 12:20:32 -0500 Subject: [PATCH 21/33] Update the document --- .../media/gsc_ex_customModel_data.rst | 4 +-- .../Calculators/media/sas_calculator_help.rst | 28 +++++++++---------- 2 files changed, 16 insertions(+), 16 deletions(-) diff --git a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst index 7d9f28e7ee..3b52b6ff20 100644 --- a/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst +++ b/src/sas/qtgui/Calculators/media/gsc_ex_customModel_data.rst @@ -44,11 +44,11 @@ For dilute solutions, it is simplified as .. math:: I(Q) = \frac{scale}{V}(SLD - SLD_{solvent})^2V_{protein} \tilde{P}(Q\alpha) + background -The following figure shows the comparison between one experimental apoferritin protein SANS data at a dilute sample with the calculated $I(Q)$ using this model. +The following figure shows the comparison between one experimental apoferritin protein SANS data of a dilute sample with the calculated $I(Q)$ using this model. .. figure:: gsc_ex_customModel_data_Fig2.jpg -If one needs to fit concentrated protein solutions, it needs to choose the appropriate structure factor. If a protein is anisotropic, one also needs to use the static decoupling approximation. $\beta(Q)$ will be automatially used during the fitting. However, if a protein is nearly spherical such as apoferritin, there is no need to use the static decoupling approximation. +If one needs to fit concentrated protein solutions, an appropriate structure factor model needs to be chosen. If a protein is anisotropic, one also needs to use the static decoupling approximation. $\beta(Q)$ will be automatially used during the fitting. One fitting parameter to calculate $S(Q)$ using the models available in the SasView is the effective radius that is called radius\_effective in the SasView. One needs to choose how to correlate the effective radius with the size of a protein. Note that the effective radius is related with the interaciton between porteins, and could be different from the radius of a protein/particle. It is therefore ok, and sometimes recommended, to use unconstrained method for the "radius\_effective_mode" since there is no fitting prameter related with the protein size in this custom fitting model. If a protein is nearly spherical such as apoferritin, there is no need to use the static decoupling approximation. *Document History* diff --git a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst index cb68cc47f0..64c8a8eeb0 100755 --- a/src/sas/qtgui/Calculators/media/sas_calculator_help.rst +++ b/src/sas/qtgui/Calculators/media/sas_calculator_help.rst @@ -41,7 +41,7 @@ data), in a variety of shapes, such as tetrahedra, cubes or hexahedra. The scattering length density (SLD) is assumed uniform for each pixel or element. Depending on the data format the property is either nuclear (in units -of 10\ :sup:`-6`\ |Ang|:sup:`-2`) (`PDB `_ file) or +of |Ang|:sup:`-2`) (`PDB `_ file) or magnetic SLDs (`OMF `_ file) or a combination of both (`SLD `_ and `VTK `_ files). For magnetic neutron scattering, the :ref:`magnetism` documentation gives further details and @@ -59,9 +59,9 @@ discretized with $N$ 3-dimensional rectangular pixels. The elastic scattering intensity is defined as .. math:: - I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^Nv_j\beta_j\exp(i\mathbf{Q}\cdot\mathbf{r_j})\right\rvert^2 + I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^Nv_j\rho_j\exp(i\mathbf{Q}\cdot\mathbf{r_j})\right\rvert^2 -where $\beta_j$ and $\mathbf{r}_j$ are the scattering length density and +where $\rho_j$ and $\mathbf{r}_j$ are the scattering length density and the position of the $j^\text{th}$ pixel respectively. The total volume $V_s$ of structures different than the homogenous media is @@ -71,9 +71,9 @@ equal to V_s = \sum_j^N v_j -for $\beta_j \ne 0$ where $v_j$ is the volume of the $j^\text{th}$ +for $\rho_j \ne 0$ where $v_j$ is the volume of the $j^\text{th}$ pixel or natural atomic volume (for .pdb). For atomic structures -$v_j \beta_j \equiv b_j$ is the scattering length of the $j^\text{th}$ atom and +$v_j \rho_j \equiv b_j$ is the scattering length of the $j^\text{th}$ atom and the natural atomic volume is given by: $\frac{\text{atomic mass}}{\text{natural molar density}\times\text{Avogadro number}}$ @@ -86,11 +86,11 @@ For non-magnetic, grid-type data the 1D orientationally averaged scatting intens can also be calculated using the *Debye full average* option which uses the Debye formula: .. math:: - I(\left\lvert\mathbf{Q}\right\rvert) = \frac{1}{V}\sum_j^N v_j\beta_j \sum_k^N v_k\beta_k + I(\left\lvert\mathbf{Q}\right\rvert) = \frac{1}{V}\sum_j^N v_j\rho_j \sum_k^N v_k\rho_k \frac{\sin\left(\left\lvert\mathbf{Q}\right\rvert\left\lvert\mathbf{r_j}-\mathbf{r_k}\right\rvert\right)} {\left\lvert\mathbf{Q}\right\rvert\left\lvert\mathbf{r_j}-\mathbf{r_k}\right\rvert} -*NOTE:* $\beta_j$ *displayed in the GUI may be incorrect (input +*NOTE:* $\rho_j$ *displayed in the GUI may be incorrect (input parameter* solvent_SLD *) but this will not affect the scattering computation if the correction of the total volume V is made.* @@ -104,15 +104,15 @@ For example this cube is formed of five finite elements: :align: center Each element has an associated scattering length -density ($\beta_j$) for the occupied space $V_j$ and the elastic scattering +density ($\rho_j$) for the occupied space $V_j$ and the elastic scattering intensity is calculated as .. math:: - I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^N\beta_j\iiint\limits_{V_j}\exp(i\mathbf{Q}\cdot\mathbf{r_j})\text{d}V\right\rvert^2 + I(\mathbf{Q}) = \frac{1}{V}\left\lvert\sum_j^N\rho_j\iiint\limits_{V_j}\exp(i\mathbf{Q}\cdot\mathbf{r_j})\text{d}V\right\rvert^2 Note that the Fourier transform is calculated over each element - allowing -regions of space with little variation in $\beta$ to have larger finite +regions of space with little variation in $\rho$ to have larger finite elements, and regions of interest to have much smaller finite elements, and hence more detail. @@ -264,9 +264,9 @@ Information Panel 20) Starts the computation of the scattering pattern. 21) Reset GUI to the initial state. 22) If a PDB file is loaded, the radius of gyration is calculated and displayed. "Rg-MASS" is the radius of gyration based on the mass of all atoms in a molecule. "RG-SLD" is the radius of gyration based on the scattering length of all atoms. - 23) If the option, Debye full avg. w/ $\beta(Q)$, is chosen, one has the option to check the box "Export Model". Once checked, one can input a file name in the box below. During the computation, the program then exports the calcualted normalized form factor, $P(Q)$, and $\beta(Q)$ into this file that automatically become a model in the "Plugin Models". The model name is the same as the file name given in the blox below "Export Model". + 23) If the option, Debye full avg. w/ $\beta(Q)$, is chosen, one has the option to check the box "Export Model". Once checked, one can input a file name in the box below. During the computation, the program then exports the calculated normalized form factor, $P(Q)$, and $\beta(Q)$ into this file that automatically become a model in the "Plugin Models". The model name is the same as the file name given in the blox below "Export Model". -One example is given here ( Click :ref:`here ` ) to illustrate how to calculate $P(Q)$ and $\beta(Q)$ using a PDB file of a protein. These are 1D functions after averaging over all orientiations. The program can generate a custom model function, which one can use to fit the 1D small angle scattering data. +One example is given here ( Click :ref:`here ` ) to illustrate how to calculate $P(Q)$ and $\beta(Q)$ using a PDB file of a protein. These are 1D functions after averaging over all orientiations of proteins. The program can generate a custom model function, which can be used to fit the 1D small angle scattering data. One other example ( Click :ref:`here ` ) is a simple demonstration of @@ -374,9 +374,9 @@ the SLD at the centre of each element. This weighted average is given by: .. math:: - \bar{\beta} = \frac{\sum\limits_j^n \beta_j r_j^{\prime -2}}{\sum\limits_j^nr_j^{\prime -2}} + \bar{\rho} = \frac{\sum\limits_j^n \rho_j r_j^{\prime -2}}{\sum\limits_j^nr_j^{\prime -2}} -Where $\bar{\beta}$ is the estimated SLD for an element and $\beta_j$, $r'_j$ +Where $\bar{\rho}$ is the estimated SLD for an element and $\rho_j$, $r'_j$ are the SLDs and distances from the centre of the element of each of the $n$ vertices of the element respectively. $r'_j$ is taken as: From e2becd3c61b39f104cf4c1f4552994db60862912 Mon Sep 17 00:00:00 2001 From: krzywon Date: Fri, 19 Apr 2024 12:29:06 -0400 Subject: [PATCH 22/33] Typing and lint for empirical GSC model generation --- .../GenericScatteringCalculator.py | 8 +- src/sas/sascalc/calculator/gsc_model.py | 83 ++++++++++--------- 2 files changed, 48 insertions(+), 43 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index ecd7deaf58..d59e078240 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -1458,13 +1458,13 @@ def complete(self, input, update=None): if self.checkboxPluginModel.isChecked(): self.fQ = FQ(self.xValues, self.nuc_sld_data, self.npts_x) - gscmodel = gsc_model.writePlugin(self) #[0] = model, [1] = fullpath, [2] = pluginlocation - TabbedModelEditor.writeFile(gscmodel[1], gscmodel[0]) + model_str, model_path = gsc_model.generate_plugin(self.txtFileName.text(), self.data_to_plot, self.xValues, + self.fQ, self.rGMass) + TabbedModelEditor.writeFile(model_path, model_str) self.manager.communicate.customModelDirectoryChanged.emit() # Notify the user - msg = "Custom model " + gscmodel[2], self.txtFileName.text() + \ - " successfully created." + msg = "Custom model " + model_path.absolute() + " successfully created." logging.info(msg) self.cmdCompute.setText('Compute') diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py index 4ec7a6b16b..50a46bdf79 100644 --- a/src/sas/sascalc/calculator/gsc_model.py +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -1,52 +1,57 @@ """ create plugin model from the Generic Scattering Calculator """ -import os import logging import math +from pathlib import Path + +import numpy as np from sas.sascalc.fit import models -from sas.qtgui.Utilities.TabbedModelEditor import TabbedModelEditor -def writePlugin(obj): +def generate_plugin(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, f_q: list, + mass: float) -> tuple[str, Path]: + """Generate an empirical plugin model using calculated data. + + :param f_name: The desired file name for the resulting model + :param data_to_plot: The plottable data + :param x_values: The x values, as a numpy array + :param f_q: The calculated F(Q) + :param mass: The mass associated with the Rg calculation + """ # check if file exists & assign filename - plugin_location = models.find_plugins_dir() - full_path = os.path.join(plugin_location, obj.txtFileName.text()) - if os.path.splitext(full_path)[1] != ".py": - full_path += ".py" + plugin_location = Path(models.find_plugins_dir()) + full_path = plugin_location / f_name + if full_path.suffix != '.py': + full_path.with_suffix('.py') - # generate the model representation as string - model_str = generateModel(obj) + # generate the model representation as a string + model_str = generate_model(f_name, data_to_plot, x_values, f_q, mass) + + return model_str, full_path - return [model_str , full_path, plugin_location] - -def generateModel(obj): - """ - generate model from the current plugin state - """ +def generate_model(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, f_q: list, mass: float) -> str: + """Generate an empirical model from the current plugin state """ - This should be the correct normalization, but P(Q) has already been rescaled in a different part of the code - - pix_symbol = self.nuc_sld_data.pix_symbol - sld = 0 - for i, sym in enumerate(pix_symbol): - atom = periodictable.elements.symbol(sym) - sld += atom.neutron.b_c - #normPQ = self.data_to_plot / (sld**2)""" - normPQ = obj.data_to_plot/obj.data_to_plot[0] #temporary fix - - - nq = len(obj.xValues) - logq = ','.join(f'{math.log(v):.15e}' for v in obj.xValues.tolist()) - fQ = ','.join(f'{v:.15e}' for v in obj.fQ.tolist()) - logFQSQavg = ','.join(f'{math.log(v):.15e}' for v in normPQ) - logq = "{"+logq+"}" - fQ = "{"+fQ+"}" - logFQSQ = "{"+logFQSQavg+"}" - rG = obj.rGMass + + # TODO: + # This should be the correct normalization, but P(Q) has already been rescaled in a different part of the code + # pix_symbol = self.nuc_sld_data.pix_symbol + # sld = 0 + # for i, sym in enumerate(pix_symbol): + # atom = periodictable.elements.symbol(sym) + # sld += atom.neutron.b_c + # normPQ = self.data_to_plot / (sld**2) + norm_pq = data_to_plot/data_to_plot[0] # temporary fix + + nq = len(x_values) + log_q = "{" + ','.join(f'{math.log(v):.15e}' for v in x_values.tolist()) + "}" + f_q = "{" + ','.join(f'{v:.15e}' for v in f_q) + "}" + log_fq_sq_avg = "{" + ','.join(f'{math.log(v):.15e}' for v in norm_pq) + "}" prefactor = 1e-2 + model_str = (f''' r""" Example empirical model using interp. @@ -58,7 +63,7 @@ def generateModel(obj): from types import SimpleNamespace as dotted -name = "{obj.txtFileName.text()}" +name = "{f_name}" title = "Model precalculated from PDB file." description = """ Interpolate F(q) values from an interpolation table generated for the PDB @@ -76,9 +81,9 @@ def generateModel(obj): c_code = r""" #define NQ {nq} -constant double LOGQ[NQ] = {logq}; -constant double FQ[NQ] = {fQ}; -constant double LOGFQSQ[NQ] = {logFQSQ}; +constant double LOGQ[NQ] = {log_q}; +constant double FQ[NQ] = {f_q}; +constant double LOGFQSQ[NQ] = {log_fq_sq_avg}; constant double prefactor = {prefactor}; static double @@ -95,7 +100,7 @@ def generateModel(obj): case 1: // equivalent sphere return (cbrt(protein_volume*3.0/4.0/M_PI))*swelling; case 2: // radius of gyration - return {rG}*swelling; + return {mass}*swelling; }} }} From 5eb77951d4f7ef15320a5057401442514c68ac1e Mon Sep 17 00:00:00 2001 From: krzywon Date: Fri, 19 Apr 2024 13:21:02 -0400 Subject: [PATCH 23/33] Add TODO statement to GSC qValidator to ensure future need is known --- .../GenericScatteringCalculator.py | 30 ++++++++----------- 1 file changed, 12 insertions(+), 18 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index d59e078240..ff115497c1 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -225,9 +225,7 @@ def __init__(self, parent=None): self.txtSampleRoll.setValidator( QtGui.QRegularExpressionValidator(validat_regex_float, self.txtSampleRoll)) - # 0 <= Qmin&QMax <= 1000 - self.txtQxMax.setValidator(QtGui.QDoubleValidator(0,1000,10,self.txtQxMax)) - self.txtQxMin.setValidator(QtGui.QDoubleValidator(0,1000,10,self.txtQxMin)) + self.change_qValidator() # 2 <= Qbin and nodes integers < 1000 validat_regex_int = QtCore.QRegularExpression(r'^[2-9]|[1-9]\d{1,2}$') @@ -560,22 +558,18 @@ def change_data_type(self): self.check_for_magnetic_controls() def change_qValidator(self): - #GSC default values .3 and .0003; perhaps better to use values based on RG in future. - #note: Fitting window defaults to .5 and .0005. Perhaps better to use those? - if float(self.txtQxMax.text()) == 0: - self.txtQxMax.setText("0.3") - if float(self.txtQxMin.text()) == 0: - self.txtQxMin.setText("0.0003") - - min = 0 if not self.checkboxLogSpace.isChecked() else 1e-10 - # 0 < Qmin&QMax <= 1000 - self.txtQxMax.setValidator(QtGui.QDoubleValidator(min,1000,10, - self.txtQxMax)) - self.txtQxMin.setValidator(QtGui.QDoubleValidator(min,1000,10, - self.txtQxMin)) - + # GSC default values .3 and .0003; perhaps better to use values based on RG in future. + # note: Fitting window defaults to .5 and .0005. Perhaps better to use those? + # TODO: Use Rg calculation to estimate Q range and remove the coercion below + if float(self.txtQxMax.text()) == 0: + self.txtQxMax.setText("0.3") + if float(self.txtQxMin.text()) == 0: + self.txtQxMin.setText("0.0003") - return + min = 0 if not self.checkboxLogSpace.isChecked() else 1e-10 + # 0 < Qmin&QMax <= 1000 + self.txtQxMax.setValidator(QtGui.QDoubleValidator(min, 1000, 10, self.txtQxMax)) + self.txtQxMin.setValidator(QtGui.QDoubleValidator(min, 1000, 10, self.txtQxMin)) def update_cbOptionsCalc_visibility(self): # Only allow 1D averaging if no magnetic data and not elements From 920cc6e16f6651a937883c270c836d087e576e04 Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 22 Apr 2024 16:33:01 -0400 Subject: [PATCH 24/33] Add the comment to define the default Q range for calculating P(Q) using RG in future --- src/sas/qtgui/Calculators/GenericScatteringCalculator.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index ecd7deaf58..0e0587ac5e 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -560,8 +560,11 @@ def change_data_type(self): self.check_for_magnetic_controls() def change_qValidator(self): - #GSC default values .3 and .0003; perhaps better to use values based on RG in future. - #note: Fitting window defaults to .5 and .0005. Perhaps better to use those? + #Default Q range to calculate P(Q) is from 0.0003 to 0.3 A^-1. + #The Q range needed for calculating P(Q) depends on the protein size. + #It is perhaps better to use values based on RG in future. + #For example: Q_min * RG = 0.2 and Q_max * RG = 15 could be a good start + #Note: Fitting window defaults to .5 and .0005. if float(self.txtQxMax.text()) == 0: self.txtQxMax.setText("0.3") if float(self.txtQxMin.text()) == 0: From dd570e84814a616602d9fc874a45b179c716b42e Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 22 Apr 2024 17:20:40 -0400 Subject: [PATCH 25/33] change sin(qr)/qr to np.sinc(qr/pi) --- src/sas/sascalc/calculator/geni.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 4b148c395d..ad074bb7fe 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -610,7 +610,8 @@ def FQ(qX, nuc_sld_data, npts_x): cohB = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sld_data.pix_symbol]) for i in range(npts_x): - fQ = np.sum(cohB*(np.sin(qX[i] * magnitudeRelativeCoordinate) / (qX[i] * magnitudeRelativeCoordinate))) +# fQ = np.sum(cohB*(np.sin(qX[i] * magnitudeRelativeCoordinate) / (qX[i] * magnitudeRelativeCoordinate))) + fQ = np.sum(cohB*np.sinc(qX[i] * magnitudeRelativeCoordinate / np.pi)) fQlist[i] = (fQ) fQlist = fQlist / abs(np.sum(cohB)) #normalization From bbe4dc4738a9b4dcbf1084089ce3b612ad0a3814 Mon Sep 17 00:00:00 2001 From: Liu Date: Mon, 22 Apr 2024 23:08:23 -0400 Subject: [PATCH 26/33] Some variables for scatteirng length had names associated with SLD. Change the names of the variables to avoid the confusion. --- src/sas/sascalc/calculator/geni.py | 44 +++++++++++++++--------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index ad074bb7fe..b197af712f 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -512,33 +512,33 @@ def _spin_weights(in_spin, out_spin): ) return weight -def radius_of_gyration(nuc_sld_data): +def radius_of_gyration(nuc_sl_data): #Calculate Center of Mass(CoM) First - CoM = centerOfMass(nuc_sld_data) + CoM = centerOfMass(nuc_sl_data) #Now Calculate RoG guinier_num = guinier_den = rog_num = rog_den = 0.0 dtype = np.dtype('double') - x, y, z = nuc_sld_data.pos_x, nuc_sld_data.pos_y, nuc_sld_data.pos_z - pix_symbol = nuc_sld_data.pix_symbol + x, y, z = nuc_sl_data.pos_x, nuc_sl_data.pos_y, nuc_sl_data.pos_z + pix_symbol = nuc_sl_data.pix_symbol coordinates = np.array([x, y, z], dtype=dtype).T - slds, masses = np.empty(len(pix_symbol), dtype), np.empty(len(pix_symbol), dtype) + coherentSLs, masses = np.empty(len(pix_symbol), dtype), np.empty(len(pix_symbol), dtype) for i, sym in enumerate(pix_symbol): atom = periodictable.elements.symbol(sym) masses[i] = atom.mass - slds[i] = atom.neutron.b_c + coherentSLs[i] = atom.neutron.b_c #solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. - # contrastSLD = sld - solvent_sld #femtometer - contrastSLDs = slds #femtometer + # This method only calculates RG of proteins in vacuum. Implementing the RG calcuation in solvent needs the input of the solvent volume. + contrastSLs = coherentSLs #femtometer rsq = np.sum((CoM - coordinates)**2, axis=1) rog_num = np.sum(masses * rsq) rog_den = np.sum(masses) - guinier_num = np.sum(contrastSLDs * rsq) - guinier_den = np.sum(contrastSLDs) + guinier_num = np.sum(contrastSLs * rsq) + guinier_den = np.sum(contrastSLs) if rog_den <= 0: #Should never happen as there are no zero or negative mass atoms @@ -561,16 +561,16 @@ def radius_of_gyration(nuc_sld_data): return [rog_mass,guinier_value,rGMass] #[String, String, Float], float used for plugin model -def centerOfMass(nuc_sld_data): +def centerOfMass(nuc_sl_data): """Calculate Center of Mass(CoM) of provided atom""" CoMnumerator= [0.0,0.0,0.0] CoMdenominator = [0.0,0.0,0.0] - for i in range(len(nuc_sld_data.pos_x)): - coordinates = [float(nuc_sld_data.pos_x[i]),float(nuc_sld_data.pos_y[i]),float(nuc_sld_data.pos_z[i])] + for i in range(len(nuc_sl_data.pos_x)): + coordinates = [float(nuc_sl_data.pos_x[i]),float(nuc_sl_data.pos_y[i]),float(nuc_sl_data.pos_z[i])] #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(nuc_sld_data.pix_symbol[i]).neutron.b_c + cohB = periodictable.elements.symbol(nuc_sl_data.pix_symbol[i]).neutron.b_c for j in range(3): #sets CiN CoMnumerator[j] += (coordinates[j]*cohB) @@ -582,12 +582,12 @@ def centerOfMass(nuc_sld_data): return CoM -def create_betaPlot(qX, nuc_sld_data, npts_x, formFactor): +def create_betaPlot(qX, nuc_sl_data, npts_x, formFactor): """Carry out the compuation of beta Q using provided & calculated data Returns a list of BetaQ values """ - fQ = FQ(qX, nuc_sld_data, npts_x) + fQ = FQ(qX, nuc_sl_data, npts_x) #Center Of Mass Calculation data_betaQ = (fQ**2)/formFactor @@ -600,14 +600,14 @@ def create_betaPlot(qX, nuc_sld_data, npts_x, formFactor): return data_betaQ -def FQ(qX, nuc_sld_data, npts_x): +def FQ(qX, nuc_sl_data, npts_x): fQlist = np.empty(npts_x) - CoM = centerOfMass(nuc_sld_data) - r_x = np.subtract(nuc_sld_data.pos_x , CoM[0]) - r_y = np.subtract(nuc_sld_data.pos_y , CoM[1]) - r_z = np.subtract(nuc_sld_data.pos_z , CoM[2]) + CoM = centerOfMass(nuc_sl_data) + r_x = np.subtract(nuc_sl_data.pos_x , CoM[0]) + r_y = np.subtract(nuc_sl_data.pos_y , CoM[1]) + r_z = np.subtract(nuc_sl_data.pos_z , CoM[2]) magnitudeRelativeCoordinate = np.sqrt(np.power(r_x, 2) + np.power(r_y, 2) + np.power(r_z, 2)) - cohB = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sld_data.pix_symbol]) + cohB = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sl_data.pix_symbol]) for i in range(npts_x): # fQ = np.sum(cohB*(np.sin(qX[i] * magnitudeRelativeCoordinate) / (qX[i] * magnitudeRelativeCoordinate))) From 35c249518060d8ebad593b277b072e41fdfd39ef Mon Sep 17 00:00:00 2001 From: krzywon Date: Tue, 23 Apr 2024 11:58:45 -0400 Subject: [PATCH 27/33] Fix indentation issue --- .../Calculators/GenericScatteringCalculator.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 47113c1083..3f53260412 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -558,15 +558,15 @@ def change_data_type(self): self.check_for_magnetic_controls() def change_qValidator(self): - #Default Q range to calculate P(Q) is from 0.0003 to 0.3 A^-1. - #The Q range needed for calculating P(Q) depends on the protein size. - #It is perhaps better to use values based on RG in future. - #For example: Q_min * RG = 0.2 and Q_max * RG = 15 could be a good start - #Note: Fitting window defaults to .5 and .0005. - if float(self.txtQxMax.text()) == 0: - self.txtQxMax.setText("0.3") - if float(self.txtQxMin.text()) == 0: - self.txtQxMin.setText("0.0003") + #Default Q range to calculate P(Q) is from 0.0003 to 0.3 A^-1. + #The Q range needed for calculating P(Q) depends on the protein size. + #It is perhaps better to use values based on RG in future. + #For example: Q_min * RG = 0.2 and Q_max * RG = 15 could be a good start + #Note: Fitting window defaults to .5 and .0005. + if float(self.txtQxMax.text()) == 0: + self.txtQxMax.setText("0.3") + if float(self.txtQxMin.text()) == 0: + self.txtQxMin.setText("0.0003") min = 0 if not self.checkboxLogSpace.isChecked() else 1e-10 # 0 < Qmin&QMax <= 1000 From 9bfb2145e86e0320c300ead4de9ba84764c763f8 Mon Sep 17 00:00:00 2001 From: krzywon Date: Tue, 23 Apr 2024 15:34:38 -0400 Subject: [PATCH 28/33] Merge changes --- src/sas/qtgui/Calculators/GenericScatteringCalculator.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 3f53260412..2312508ab8 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -813,6 +813,7 @@ def complete_loading(self, data=None, load_nuc=True): self.update_gui() # reset verification now we have loaded new files self.verify = False + self.verified = self.model.file_verification(self.nuc_sld_data, self.mag_sld_data) self.toggle_error_functionality() From 2e8ea25eb2717faec89ddf941887cdbac1e3bb5c Mon Sep 17 00:00:00 2001 From: krzywon Date: Fri, 26 Apr 2024 09:01:23 -0400 Subject: [PATCH 29/33] geni.py cleanup phase 1 --- src/sas/sascalc/calculator/geni.py | 83 ++++++++++++++++-------------- 1 file changed, 45 insertions(+), 38 deletions(-) diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 30f5bba46a..7eec6cc21b 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -3,10 +3,15 @@ For 1-D scattering use *Iq(q, x, y, z, sld, vol, is_avg)* """ import os +import logging import numpy as np import periodictable +from typing import Union + +from sas.sascalc.calculator.sas_gen import MagSLD, OMF2SLD + try: if os.environ.get('SAS_NUMBA', '1').lower() in ('1', 'yes', 'true', 't'): @@ -513,44 +518,44 @@ def _spin_weights(in_spin, out_spin): return weight -def radius_of_gyration(nuc_sl_data): +def radius_of_gyration(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> tuple[str, str, float]: """Calculate parameters related to the radius of gyration using and SLD profile. - :param nuc_sld_data: A + :param nuc_sl_data: A scattering length object for a series of atomic points in space """ - # Calculate Center of Mass(CoM) First - CoM = centerOfMass(nuc_sl_data) - - #Now Calculate RoG - guinier_num = guinier_den = rog_num = rog_den = 0.0 + # Calculate Center of Mass First + c_o_m = center_of_mass(nuc_sl_data) - dtype = np.dtype('double') - x, y, z = nuc_sl_data.pos_x, nuc_sl_data.pos_y, nuc_sl_data.pos_z + x = nuc_sl_data.pos_x + y = nuc_sl_data.pos_y + z = nuc_sl_data.pos_z pix_symbol = nuc_sl_data.pix_symbol - coordinates = np.array([x, y, z], dtype=dtype).T - coherentSLs, masses = np.empty(len(pix_symbol), dtype), np.empty(len(pix_symbol), dtype) + coordinates = np.array([x, y, z]).T + coherent_sls, masses = np.empty(len(pix_symbol)), np.empty(len(pix_symbol)) for i, sym in enumerate(pix_symbol): atom = periodictable.elements.symbol(sym) masses[i] = atom.mass - coherentSLs[i] = atom.neutron.b_c - #solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 + coherent_sls[i] = atom.neutron.b_c + # solvent_slds = atoms.volume() * 10**24 * float(self.txtSolventSLD.text()) * 10**5 - #TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a inprecise approximation. Until then Solvent SLD does not impact RG - SLD. - # This method only calculates RG of proteins in vacuum. Implementing the RG calcuation in solvent needs the input of the solvent volume. - contrastSLs = coherentSLs #femtometer - rsq = np.sum((CoM - coordinates)**2, axis=1) + # TODO: Implement a scientifically sound method for obtaining protein volume - Current value is a imprecise + # approximation. Until then Solvent SLD does not impact RG - SLD. + # This method only calculates RG of proteins in vacuum. Implementing the RG calcuation in solvent needs + # the input of the solvent volume. + contrast_sls = coherent_sls # femtometer + rsq = np.sum((c_o_m - coordinates)**2, axis=1) rog_num = np.sum(masses * rsq) rog_den = np.sum(masses) - guinier_num = np.sum(contrastSLs * rsq) - guinier_den = np.sum(contrastSLs) - + guinier_num = np.sum(contrast_sls * rsq) + guinier_den = np.sum(contrast_sls) if rog_den <= 0: #Should never happen as there are no zero or negative mass atoms rog_mass = "NaN" + r_g_mass = 0.0 logging.warning("Atomic Mass is zero for all atoms in the system.") else: - rGMass = np.sqrt(rog_num/rog_den) + r_g_mass = np.sqrt(rog_num/rog_den) rog_mass = (str(round(np.sqrt(rog_num/rog_den),1)) + " Å") #Avoid division by zero - May occur through contrast matching @@ -558,34 +563,36 @@ def radius_of_gyration(nuc_sl_data): guinier_value = "NaN" logging.warning("Effective Coherent Scattering Length is zero for all atoms in the system.") elif (guinier_num/guinier_den) < 0: - guinier_value = (str(round(np.sqrt(-guinier_num/guinier_den),1)) + " Å") + guinier_value = (str(round(np.sqrt(-guinier_num/guinier_den), 1)) + " Å") logging.warning("Radius of Gyration Squared is negative. R(G)^2 is assumed to be |R(G)|* R(G).") else: - guinier_value = (str(round(np.sqrt(guinier_num/guinier_den),1)) + " Å") + guinier_value = (str(round(np.sqrt(guinier_num/guinier_den), 1)) + " Å") - return [rog_mass,guinier_value,rGMass] #[String, String, Float], float used for plugin model + return rog_mass, guinier_value, r_g_mass # (String, String, Float), float used for plugin model -def centerOfMass(nuc_sl_data): - """Calculate Center of Mass(CoM) of provided atom""" - CoMnumerator= [0.0,0.0,0.0] - CoMdenominator = [0.0,0.0,0.0] +def center_of_mass(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> list[float]: + """Calculate Center of Mass(CoM) of provided molecule using an SL profile""" + masses = np.asarray([0.0, 0.0, 0.0]) + densities = np.asarray([0.0, 0.0, 0.0]) + + # Only call periodictable once per element -> minimizes calculation time + coh_b_storage = {} for i in range(len(nuc_sl_data.pos_x)): - coordinates = [float(nuc_sl_data.pos_x[i]),float(nuc_sl_data.pos_y[i]),float(nuc_sl_data.pos_z[i])] + coordinates = np.asarray([float(nuc_sl_data.pos_x[i]), float(nuc_sl_data.pos_y[i]), float(nuc_sl_data.pos_z[i])]) #Coh b - Coherent Scattering Length(fm) - cohB = periodictable.elements.symbol(nuc_sl_data.pix_symbol[i]).neutron.b_c + symbol = nuc_sl_data.pix_symbol[i] + coh_b = coh_b_storage.get(symbol, periodictable.elements.symbol(symbol).neutron.b_c) + coh_b_storage[symbol] = coh_b - for j in range(3): #sets CiN - CoMnumerator[j] += (coordinates[j]*cohB) - CoMdenominator[j] += cohB + masses += (coordinates*coh_b) + densities += coh_b - CoM = [] - for i in range(3): - CoM.append(CoMnumerator[i]/CoMdenominator[i] if CoMdenominator != 0 else 0) #center of mass, test for division by zero + c_o_m = np.divide(masses, densities) - return CoM + return c_o_m def create_betaPlot(qX, nuc_sl_data, npts_x, formFactor): """Carry out the compuation of beta Q using provided & calculated data @@ -607,7 +614,7 @@ def create_betaPlot(qX, nuc_sl_data, npts_x, formFactor): def FQ(qX, nuc_sl_data, npts_x): fQlist = np.empty(npts_x) - CoM = centerOfMass(nuc_sl_data) + CoM = center_of_mass(nuc_sl_data) r_x = np.subtract(nuc_sl_data.pos_x , CoM[0]) r_y = np.subtract(nuc_sl_data.pos_y , CoM[1]) r_z = np.subtract(nuc_sl_data.pos_z , CoM[2]) From a0ff643211d0443f067d9fdcf7e060bef545a0ea Mon Sep 17 00:00:00 2001 From: krzywon Date: Fri, 26 Apr 2024 11:13:59 -0400 Subject: [PATCH 30/33] geni.py cleanup phase s --- .../GenericScatteringCalculator.py | 6 +-- src/sas/sascalc/calculator/geni.py | 50 ++++++++----------- 2 files changed, 25 insertions(+), 31 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 2312508ab8..4c641abac1 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -28,7 +28,7 @@ from sas.system.version import __version__ from sas.sascalc.calculator import sas_gen from sas.sascalc.fit import models -from sas.sascalc.calculator.geni import radius_of_gyration, create_betaPlot, FQ +from sas.sascalc.calculator.geni import radius_of_gyration, create_beta_plot, f_of_q import sas.sascalc.calculator.gsc_model as gsc_model from sas.qtgui.Plotting.PlotterBase import PlotterBase from sas.qtgui.Plotting.Plotter2D import Plotter2D @@ -1451,10 +1451,10 @@ def complete(self, input, update=None): # if Beta(Q) Calculation has been requested, run calculation if self.is_beta: - self.data_betaQ = create_betaPlot(self.xValues, self.nuc_sld_data, self.npts_x, self.data_to_plot) + self.data_betaQ = create_beta_plot(self.xValues, self.nuc_sld_data, self.data_to_plot) if self.checkboxPluginModel.isChecked(): - self.fQ = FQ(self.xValues, self.nuc_sld_data, self.npts_x) + self.fQ = f_of_q(self.xValues, self.nuc_sld_data) model_str, model_path = gsc_model.generate_plugin(self.txtFileName.text(), self.data_to_plot, self.xValues, self.fQ, self.rGMass) TabbedModelEditor.writeFile(model_path, model_str) diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 7eec6cc21b..1c151e3b64 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -593,41 +593,35 @@ def center_of_mass(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> list[float]: c_o_m = np.divide(masses, densities) return c_o_m - -def create_betaPlot(qX, nuc_sl_data, npts_x, formFactor): - """Carry out the compuation of beta Q using provided & calculated data + + +def create_beta_plot(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD], form_factor: np.ndarray) -> np.ndarray: + """Carry out the computation of beta Q using provided & calculated data Returns a list of BetaQ values """ - fQ = FQ(qX, nuc_sl_data, npts_x) + f_q = f_of_q(q_x, nuc_sl_data) - #Center Of Mass Calculation - data_betaQ = (fQ**2)/formFactor - + # Center Of Mass Calculation + data_beta_q = (f_q**2) / form_factor - #Scale Beta Q to 0-1 - scalingFactor = data_betaQ[0] - data_betaQ = data_betaQ / scalingFactor + # Scale Beta Q to 0-1 + scaling_factor = data_beta_q[0] + data_beta_q = data_beta_q / scaling_factor - return data_betaQ + return data_beta_q -def FQ(qX, nuc_sl_data, npts_x): - fQlist = np.empty(npts_x) - CoM = center_of_mass(nuc_sl_data) - r_x = np.subtract(nuc_sl_data.pos_x , CoM[0]) - r_y = np.subtract(nuc_sl_data.pos_y , CoM[1]) - r_z = np.subtract(nuc_sl_data.pos_z , CoM[2]) - magnitudeRelativeCoordinate = np.sqrt(np.power(r_x, 2) + np.power(r_y, 2) + np.power(r_z, 2)) - cohB = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sl_data.pix_symbol]) - - for i in range(npts_x): -# fQ = np.sum(cohB*(np.sin(qX[i] * magnitudeRelativeCoordinate) / (qX[i] * magnitudeRelativeCoordinate))) - fQ = np.sum(cohB*np.sinc(qX[i] * magnitudeRelativeCoordinate / np.pi)) - fQlist[i] = (fQ) - - fQlist = fQlist / abs(np.sum(cohB)) #normalization - - return fQlist +def f_of_q(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD]) -> np.ndarray: + c_o_m = center_of_mass(nuc_sl_data) + r_x = np.subtract(nuc_sl_data.pos_x, c_o_m[0]) + r_y = np.subtract(nuc_sl_data.pos_y, c_o_m[1]) + r_z = np.subtract(nuc_sl_data.pos_z, c_o_m[2]) + magnitude_relative_coordinate = np.sqrt(np.power(r_x, 2) + np.power(r_y, 2) + np.power(r_z, 2)) + coh_b = np.asarray([periodictable.elements.symbol(atom).neutron.b_c for atom in nuc_sl_data.pix_symbol]) + + f_of_q_list = [np.sum(coh_b * np.sinc(q_x[i] * magnitude_relative_coordinate / np.pi)) for i in range(len(q_x))] + f_of_q_list = np.asarray(f_of_q_list) / abs(np.sum(coh_b)) # normalization + return f_of_q_list From ea0809f838341baf69871a258ff26b73d050ca2f Mon Sep 17 00:00:00 2001 From: krzywon Date: Fri, 26 Apr 2024 11:21:36 -0400 Subject: [PATCH 31/33] Document and type the calculations in geni.py --- src/sas/sascalc/calculator/geni.py | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/src/sas/sascalc/calculator/geni.py b/src/sas/sascalc/calculator/geni.py index 1c151e3b64..ffb20991d0 100644 --- a/src/sas/sascalc/calculator/geni.py +++ b/src/sas/sascalc/calculator/geni.py @@ -522,6 +522,7 @@ def radius_of_gyration(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> tuple[str, str, f """Calculate parameters related to the radius of gyration using and SLD profile. :param nuc_sl_data: A scattering length object for a series of atomic points in space + :return: A tuple of the string representation of the radius of gyration, Guinier slope, and Rg as a float. """ # Calculate Center of Mass First c_o_m = center_of_mass(nuc_sl_data) @@ -572,7 +573,10 @@ def radius_of_gyration(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> tuple[str, str, f def center_of_mass(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> list[float]: - """Calculate Center of Mass(CoM) of provided molecule using an SL profile""" + """Calculate Center of Mass(CoM) of provided molecule using an SL profile + + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :return: A list of the calculated spatial center of mass, given as cartesian coordinates.""" masses = np.asarray([0.0, 0.0, 0.0]) densities = np.asarray([0.0, 0.0, 0.0]) @@ -597,9 +601,11 @@ def center_of_mass(nuc_sl_data: Union[MagSLD, OMF2SLD]) -> list[float]: def create_beta_plot(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD], form_factor: np.ndarray) -> np.ndarray: """Carry out the computation of beta Q using provided & calculated data - Returns a list of BetaQ values - """ + :param q_x: The Q values where the beta will be calculated. + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :param form_factor: The form factor calculated prior to applying the beta approximation. + :return: An array of form factor values with the beta approximation applied.""" f_q = f_of_q(q_x, nuc_sl_data) # Center Of Mass Calculation @@ -613,6 +619,11 @@ def create_beta_plot(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD], form_ def f_of_q(q_x: np.ndarray, nuc_sl_data: Union[MagSLD, OMF2SLD]) -> np.ndarray: + """Compute the base F(Q) calculation based from the nuclear data. + + :param q_x: The Q values where the beta will be calculated. + :param nuc_sl_data: A coordinate data object (MagSLD or OMF2SLD) + :return: An array of form factor data.""" c_o_m = center_of_mass(nuc_sl_data) r_x = np.subtract(nuc_sl_data.pos_x, c_o_m[0]) r_y = np.subtract(nuc_sl_data.pos_y, c_o_m[1]) From 6db8a37c729172eec085a973c48b3f7594561f22 Mon Sep 17 00:00:00 2001 From: krzywon Date: Mon, 29 Apr 2024 10:19:40 -0400 Subject: [PATCH 32/33] Fix custom model pathing issue --- src/sas/qtgui/Calculators/GenericScatteringCalculator.py | 2 +- src/sas/sascalc/calculator/gsc_model.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py index 4c641abac1..b75e2996e7 100644 --- a/src/sas/qtgui/Calculators/GenericScatteringCalculator.py +++ b/src/sas/qtgui/Calculators/GenericScatteringCalculator.py @@ -1461,7 +1461,7 @@ def complete(self, input, update=None): self.manager.communicate.customModelDirectoryChanged.emit() # Notify the user - msg = "Custom model " + model_path.absolute() + " successfully created." + msg = "Custom model " + str(model_path.absolute()) + " successfully created." logging.info(msg) self.cmdCompute.setText('Compute') diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py index 50a46bdf79..240554f71c 100644 --- a/src/sas/sascalc/calculator/gsc_model.py +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -22,9 +22,9 @@ def generate_plugin(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, """ # check if file exists & assign filename plugin_location = Path(models.find_plugins_dir()) + if not f_name.endswith('.py'): + f_name += '.py' full_path = plugin_location / f_name - if full_path.suffix != '.py': - full_path.with_suffix('.py') # generate the model representation as a string model_str = generate_model(f_name, data_to_plot, x_values, f_q, mass) From 8f7a8cf33d63b1da29257267e26d146dd7858650 Mon Sep 17 00:00:00 2001 From: krzywon Date: Tue, 30 Apr 2024 10:51:46 -0400 Subject: [PATCH 33/33] Remove file extension from GSC analytical model name to prevent compilation errors --- src/sas/sascalc/calculator/gsc_model.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/sas/sascalc/calculator/gsc_model.py b/src/sas/sascalc/calculator/gsc_model.py index 240554f71c..b69dcd000e 100644 --- a/src/sas/sascalc/calculator/gsc_model.py +++ b/src/sas/sascalc/calculator/gsc_model.py @@ -63,7 +63,7 @@ def generate_model(f_name: str, data_to_plot: np.ndarray, x_values: np.ndarray, from types import SimpleNamespace as dotted -name = "{f_name}" +name = "{f_name.replace('.py', '')}" title = "Model precalculated from PDB file." description = """ Interpolate F(q) values from an interpolation table generated for the PDB