# global
import numpy as np
import logging
from PyQt5 import QtCore
from PyQt5 import QtGui
from PyQt5 import QtWidgets
from periodictable import formula as Formula
from periodictable.xsf import xray_energy, xray_sld
from periodictable.nsf import neutron_scattering
import sas.qtgui.Utilities.GuiUtils as GuiUtils
from sas.qtgui.UI import main_resources_rc
# Local UI
from sas.qtgui.Calculators.UI.SldPanel import Ui_SldPanel
from sas.qtgui.Utilities.GuiUtils import enum
MODEL = enum(
'MOLECULAR_FORMULA',
'MASS_DENSITY',
'NEUTRON_WAVELENGTH',
'NEUTRON_SLD_REAL',
'NEUTRON_SLD_IMAG',
'XRAY_WAVELENGTH',
'XRAY_SLD_REAL',
'XRAY_SLD_IMAG',
'NEUTRON_INC_XS',
'NEUTRON_ABS_XS',
'NEUTRON_LENGTH',
)
[docs]class NeutronSldResult(object):
def __init__(self, neutron_wavelength, neutron_sld_real,
neutron_sld_imag, neutron_inc_xs, neutron_abs_xs,
neutron_length):
self.neutron_wavelength = neutron_wavelength
self.neutron_sld_real = neutron_sld_real
self.neutron_sld_imag = neutron_sld_imag
self.neutron_inc_xs = neutron_inc_xs
self.neutron_abs_xs = neutron_abs_xs
self.neutron_length = neutron_length
[docs]class XraySldResult(object):
def __init__(self, xray_wavelength, xray_sld_real, xray_sld_imag):
self.xray_wavelength = xray_wavelength
self.xray_sld_real = xray_sld_real
self.xray_sld_imag = xray_sld_imag
[docs]def neutronSldAlgorithm(molecular_formula, mass_density, neutron_wavelength):
(neutron_sld_real, neutron_sld_imag, _), (_, neutron_abs_xs, neutron_inc_xs), neutron_length = \
neutron_scattering(
compound=molecular_formula,
density=mass_density,
wavelength=neutron_wavelength)
SCALE = 1e-6
# neutron sld
scaled_neutron_sld_real = SCALE * neutron_sld_real
scaled_neutron_sld_imag = SCALE * abs(neutron_sld_imag)
return NeutronSldResult(neutron_wavelength, scaled_neutron_sld_real,
scaled_neutron_sld_imag, neutron_inc_xs,
neutron_abs_xs, neutron_length)
[docs]def xraySldAlgorithm(molecular_formula, mass_density, xray_wavelength):
xray_sld_real, xray_sld_imag = xray_sld(
compound=molecular_formula,
density=mass_density,
wavelength=xray_wavelength)
SCALE = 1e-6
# xray sld
scaled_xray_sld_real = SCALE * xray_sld_real
scaled_xray_sld_imag = SCALE * abs(xray_sld_imag)
return XraySldResult(xray_wavelength, scaled_xray_sld_real,
scaled_xray_sld_imag)
[docs]class SldPanel(QtWidgets.QDialog):
def __init__(self, parent=None):
super(SldPanel, self).__init__()
self.manager = parent
self.setupUi()
# disable the context help icon
self.setWindowFlags(self.windowFlags() & ~QtCore.Qt.WindowContextHelpButtonHint)
self.setupModel()
self.setupMapper()
def _getOutputs(self):
return {
MODEL.NEUTRON_SLD_REAL: self.ui.editNeutronSldReal,
MODEL.NEUTRON_SLD_IMAG: self.ui.editNeutronSldImag,
MODEL.XRAY_SLD_REAL: self.ui.editXraySldReal,
MODEL.XRAY_SLD_IMAG: self.ui.editXraySldImag,
MODEL.NEUTRON_INC_XS: self.ui.editNeutronIncXs,
MODEL.NEUTRON_ABS_XS: self.ui.editNeutronAbsXs,
MODEL.NEUTRON_LENGTH: self.ui.editNeutronLength
}
[docs] def setupUi(self):
self.ui = Ui_SldPanel()
self.ui.setupUi(self)
# set validators
# TODO: GuiUtils.FormulaValidator() crashes with Qt5 - fix
#self.ui.editMolecularFormula.setValidator(GuiUtils.FormulaValidator(self.ui.editMolecularFormula))
# No need for recalculate
self.ui.recalculateButton.setVisible(False)
rx = QtCore.QRegExp("[+\-]?(?:0|[1-9]\d*)(?:\.\d*)?(?:[eE][+\-]?\d+)?")
self.ui.editMassDensity.setValidator(QtGui.QRegExpValidator(rx, self.ui.editMassDensity))
self.ui.editNeutronWavelength.setValidator(QtGui.QRegExpValidator(rx, self.ui.editNeutronWavelength))
self.ui.editXrayWavelength.setValidator(QtGui.QRegExpValidator(rx, self.ui.editXrayWavelength))
# signals
self.ui.helpButton.clicked.connect(self.displayHelp)
self.ui.closeButton.clicked.connect(self.closePanel)
self.ui.recalculateButton.clicked.connect(self.calculateSLD)
[docs] def calculateSLD(self):
self.recalculateSLD()
[docs] def setupModel(self):
self.model = QtGui.QStandardItemModel(self)
self.model.setItem(MODEL.MOLECULAR_FORMULA , QtGui.QStandardItem())
self.model.setItem(MODEL.MASS_DENSITY , QtGui.QStandardItem())
self.model.setItem(MODEL.NEUTRON_WAVELENGTH, QtGui.QStandardItem())
self.model.setItem(MODEL.XRAY_WAVELENGTH , QtGui.QStandardItem())
for key in list(self._getOutputs().keys()):
self.model.setItem(key, QtGui.QStandardItem())
#self.model.dataChanged.connect(self.dataChanged)
self.ui.editMassDensity.textChanged.connect(self.recalculateSLD)
self.ui.editMolecularFormula.textChanged.connect(self.recalculateSLD)
self.ui.editNeutronWavelength.textChanged.connect(self.recalculateSLD)
self.ui.editXrayWavelength.textChanged.connect(self.recalculateSLD)
self.modelReset()
[docs] def setupMapper(self):
self.mapper = QtWidgets.QDataWidgetMapper(self)
self.mapper.setModel(self.model)
self.mapper.setOrientation(QtCore.Qt.Vertical)
self.mapper.addMapping(self.ui.editMolecularFormula , MODEL.MOLECULAR_FORMULA)
self.mapper.addMapping(self.ui.editMassDensity , MODEL.MASS_DENSITY)
self.mapper.addMapping(self.ui.editNeutronWavelength, MODEL.NEUTRON_WAVELENGTH)
self.mapper.addMapping(self.ui.editXrayWavelength , MODEL.XRAY_WAVELENGTH)
for key, edit in self._getOutputs().items():
self.mapper.addMapping(edit, key)
self.mapper.toFirst()
[docs] def dataChanged(self, top, bottom):
update = False
for index in range(top.row(), bottom.row() + 1):
if (index == MODEL.MOLECULAR_FORMULA) or (index == MODEL.MASS_DENSITY) or (index == MODEL.NEUTRON_WAVELENGTH) or (index == MODEL.XRAY_WAVELENGTH):
update = True
# calculation
if update:
self.recalculateSLD()
[docs] def recalculateSLD(self):
formula = self.ui.editMolecularFormula.text()
density = self.ui.editMassDensity.text()
neutronWavelength = self.ui.editNeutronWavelength.text()
xrayWavelength = self.ui.editXrayWavelength.text()
if not formula or not density:
return
def format(value):
return ("%-5.3g" % value).strip()
if neutronWavelength and float(neutronWavelength) > np.finfo(float).eps:
results = neutronSldAlgorithm(str(formula), float(density), float(neutronWavelength))
self.model.item(MODEL.NEUTRON_SLD_REAL).setText(format(results.neutron_sld_real))
self.model.item(MODEL.NEUTRON_SLD_IMAG).setText(format(results.neutron_sld_imag))
self.model.item(MODEL.NEUTRON_INC_XS).setText(format(results.neutron_inc_xs))
self.model.item(MODEL.NEUTRON_ABS_XS).setText(format(results.neutron_abs_xs))
self.model.item(MODEL.NEUTRON_LENGTH).setText(format(results.neutron_length))
self.model.item(MODEL.NEUTRON_LENGTH).setEnabled(True)
self.ui.editNeutronSldReal.setEnabled(True)
self.ui.editNeutronSldImag.setEnabled(True)
self.ui.editNeutronIncXs.setEnabled(True)
self.ui.editNeutronLength.setEnabled(True)
self.ui.editNeutronAbsXs.setEnabled(True)
else:
self.model.item(MODEL.NEUTRON_SLD_REAL).setText("")
self.model.item(MODEL.NEUTRON_SLD_IMAG).setText("")
self.model.item(MODEL.NEUTRON_INC_XS).setText("")
self.model.item(MODEL.NEUTRON_ABS_XS).setText("")
self.model.item(MODEL.NEUTRON_LENGTH).setText("")
self.ui.editNeutronSldReal.setEnabled(False)
self.ui.editNeutronSldImag.setEnabled(False)
self.ui.editNeutronIncXs.setEnabled(False)
self.ui.editNeutronLength.setEnabled(False)
self.ui.editNeutronAbsXs.setEnabled(False)
if xrayWavelength and float(xrayWavelength) > np.finfo(float).eps:
results = xraySldAlgorithm(str(formula), float(density), float(xrayWavelength))
self.model.item(MODEL.XRAY_SLD_REAL).setText(format(results.xray_sld_real))
self.model.item(MODEL.XRAY_SLD_IMAG).setText(format(results.xray_sld_imag))
self.ui.editXraySldReal.setEnabled(True)
self.ui.editXraySldImag.setEnabled(True)
else:
self.model.item(MODEL.XRAY_SLD_REAL).setText("")
self.model.item(MODEL.XRAY_SLD_IMAG).setText("")
self.ui.editXraySldReal.setEnabled(False)
self.ui.editXraySldImag.setEnabled(False)
[docs] def modelReset(self):
#self.model.beginResetModel()
try:
self.model.item(MODEL.MOLECULAR_FORMULA ).setText("H2O")
self.model.item(MODEL.MASS_DENSITY ).setText("1.0")
self.model.item(MODEL.NEUTRON_WAVELENGTH).setText("6.0")
self.model.item(MODEL.XRAY_WAVELENGTH ).setText("1.0")
self.recalculateSLD()
finally:
pass
#self.model.endResetModel()
[docs] def displayHelp(self):
location = "/user/qtgui/Calculators/sld_calculator_help.html"
self.manager.showHelp(location)
[docs] def closePanel(self):
"""
close the window containing this panel
"""
self.close()