source: sasview/src/sas/qtgui/Calculators/SldPanel.py @ 1eafef1

Last change on this file since 1eafef1 was 1eafef1, checked in by Adam Washington <adam.washington@…>, 7 years ago

Unify enum function into GuiUtils?
  • Property mode set to 100644
File size: 7.9 KB
Line 
1# global
2import logging
3from PyQt4 import QtGui, QtCore
4
5from periodictable import formula as Formula
6from periodictable.xsf import xray_energy, xray_sld_from_atoms
7from periodictable.nsf import neutron_scattering
8
9import sas.qtgui.Utilities.GuiUtils as GuiUtils
10
11from sas.qtgui.UI import main_resources_rc
12
13# Local UI
14from sas.qtgui.Calculators.UI.SldPanel import Ui_SldPanel
15
16MODEL = GuiUtils.enum(
17    'MOLECULAR_FORMULA',
18    'MASS_DENSITY',
19    'WAVELENGTH',
20    'NEUTRON_SLD_REAL',
21    'NEUTRON_SLD_IMAG',
22    'CU_KA_SLD_REAL',
23    'CU_KA_SLD_IMAG',
24    'MO_KA_SLD_REAL',
25    'MO_KA_SLD_IMAG',
26    'NEUTRON_INC_XS',
27    'NEUTRON_ABS_XS',
28    'NEUTRON_LENGTH',
29)
30
31class SldResult(object):
32    def __init__(self, molecular_formula, mass_density, wavelength,
33        neutron_sld_real, neutron_sld_imag,
34        cu_ka_sld_real, cu_ka_sld_imag,
35        mo_ka_sld_real, mo_ka_sld_imag,
36        neutron_inc_xs, neutron_abs_xs, neutron_length):
37
38        self.molecular_formula = molecular_formula
39        self.mass_density = mass_density
40        self.wavelength = wavelength
41        self.neutron_sld_real = neutron_sld_real
42        self.neutron_sld_imag = neutron_sld_imag
43        self.cu_ka_sld_real = cu_ka_sld_real
44        self.cu_ka_sld_imag = cu_ka_sld_imag
45        self.mo_ka_sld_real = mo_ka_sld_real
46        self.mo_ka_sld_imag = mo_ka_sld_imag
47        self.neutron_inc_xs = neutron_inc_xs
48        self.neutron_abs_xs = neutron_abs_xs
49        self.neutron_length = neutron_length
50
51def sldAlgorithm(molecular_formula, mass_density, wavelength):
52
53    sld_formula = Formula(molecular_formula, density=mass_density)
54
55    def calculate_sld(formula):
56        if len(formula.atoms) != 1:
57            raise NotImplementedError()
58        energy = xray_energy(formula.atoms.keys()[0].K_alpha)
59        return xray_sld_from_atoms(
60            sld_formula.atoms,
61            density=mass_density,
62            energy=energy)
63
64    cu_real, cu_imag = calculate_sld(Formula("Cu"))
65    mo_real, mo_imag = calculate_sld(Formula("Mo"))
66
67    (sld_real, sld_imag, _), (_, neutron_abs_xs, neutron_inc_xs), neutron_length = \
68        neutron_scattering(
69            compound=molecular_formula,
70            density=mass_density,
71            wavelength=wavelength)
72
73    SCALE = 1e-6
74
75    # neutron sld
76    neutron_sld_real = SCALE * sld_real
77    neutron_sld_imag = SCALE * abs(sld_imag)
78
79    # Cu sld
80    cu_ka_sld_real = SCALE * cu_real
81    cu_ka_sld_imag = SCALE * abs(cu_imag)
82
83    # Mo sld
84    mo_ka_sld_real = SCALE * mo_real
85    mo_ka_sld_imag = SCALE * abs(mo_imag)
86
87    return SldResult(
88        molecular_formula, mass_density, wavelength,
89        neutron_sld_real, neutron_sld_imag,
90        cu_ka_sld_real, cu_ka_sld_imag,
91        mo_ka_sld_real, mo_ka_sld_imag,
92        neutron_inc_xs, neutron_abs_xs, neutron_length)
93
94
95class SldPanel(QtGui.QDialog):
96
97    def __init__(self, parent=None):
98        super(SldPanel, self).__init__()
99
100        self.manager = parent
101
102        self.setupUi()
103        self.setupModel()
104        self.setupMapper()
105
106    def _getOutputs(self):
107        return {
108            MODEL.NEUTRON_SLD_REAL: self.ui.editNeutronSldReal,
109            MODEL.NEUTRON_SLD_IMAG: self.ui.editNeutronSldImag,
110            MODEL.CU_KA_SLD_REAL: self.ui.editCuKaSldReal,
111            MODEL.CU_KA_SLD_IMAG: self.ui.editCuKaSldImag,
112            MODEL.MO_KA_SLD_REAL: self.ui.editMoKaSldReal,
113            MODEL.MO_KA_SLD_IMAG: self.ui.editMoKaSldImag,
114            MODEL.NEUTRON_INC_XS: self.ui.editNeutronIncXs,
115            MODEL.NEUTRON_ABS_XS: self.ui.editNeutronAbsXs,
116            MODEL.NEUTRON_LENGTH: self.ui.editNeutronLength
117        }
118
119    def setupUi(self):
120        self.ui = Ui_SldPanel()
121        self.ui.setupUi(self)
122
123        # set validators
124        self.ui.editMolecularFormula.setValidator(GuiUtils.FormulaValidator(self.ui.editMolecularFormula))
125
126        rx = QtCore.QRegExp("[+\-]?(?:0|[1-9]\d*)(?:\.\d*)?(?:[eE][+\-]?\d+)?")
127        self.ui.editMassDensity.setValidator(QtGui.QRegExpValidator(rx, self.ui.editMassDensity))
128        self.ui.editWavelength.setValidator(QtGui.QRegExpValidator(rx, self.ui.editWavelength))
129
130        # signals
131        self.ui.buttonBox.button(QtGui.QDialogButtonBox.Reset).clicked.connect(self.modelReset)
132        self.ui.buttonBox.button(QtGui.QDialogButtonBox.Help).clicked.connect(self.displayHelp)
133
134    def setupModel(self):
135        self.model = QtGui.QStandardItemModel(self)
136        self.model.setItem(MODEL.MOLECULAR_FORMULA, QtGui.QStandardItem())
137        self.model.setItem(MODEL.MASS_DENSITY     , QtGui.QStandardItem())
138        self.model.setItem(MODEL.WAVELENGTH       , QtGui.QStandardItem())
139
140        for key in self._getOutputs().keys():
141            self.model.setItem(key, QtGui.QStandardItem())
142
143        QtCore.QObject.connect(
144            self.model,
145            QtCore.SIGNAL("dataChanged(QModelIndex,QModelIndex)"),
146            self.dataChanged)
147
148        self.modelReset()
149
150    def setupMapper(self):
151        self.mapper = QtGui.QDataWidgetMapper(self)
152        self.mapper.setModel(self.model)
153        self.mapper.setOrientation(QtCore.Qt.Vertical)
154
155        self.mapper.addMapping(self.ui.editMolecularFormula, MODEL.MOLECULAR_FORMULA)
156        self.mapper.addMapping(self.ui.editMassDensity     , MODEL.MASS_DENSITY)
157        self.mapper.addMapping(self.ui.editWavelength      , MODEL.WAVELENGTH)
158
159        for key, edit in self._getOutputs().iteritems():
160            self.mapper.addMapping(edit, key)
161
162        self.mapper.toFirst()
163
164    def dataChanged(self, top, bottom):
165        update = False
166        for index in xrange(top.row(), bottom.row() + 1):
167            if (index == MODEL.MOLECULAR_FORMULA) or (index == MODEL.MASS_DENSITY) or (index == MODEL.WAVELENGTH):
168                update = True
169
170        # calcualtion
171        if update:
172            formula = self.model.item(MODEL.MOLECULAR_FORMULA).text()
173            density = self.model.item(MODEL.MASS_DENSITY).text()
174            wavelength = self.model.item(MODEL.WAVELENGTH).text()
175            if len(formula) > 0 and len(density) > 0 and len(wavelength) > 0:
176                try:
177                    results = sldAlgorithm(str(formula), float(density), float(wavelength))
178
179                    def format(value):
180                        return ("%-5.3g" % value).strip()
181
182                    self.model.item(MODEL.NEUTRON_SLD_REAL).setText(format(results.neutron_sld_real))
183                    self.model.item(MODEL.NEUTRON_SLD_IMAG).setText(format(results.neutron_sld_imag))
184
185                    self.model.item(MODEL.CU_KA_SLD_REAL).setText(format(results.cu_ka_sld_real))
186                    self.model.item(MODEL.CU_KA_SLD_IMAG).setText(format(results.cu_ka_sld_imag))
187
188                    self.model.item(MODEL.MO_KA_SLD_REAL).setText(format(results.mo_ka_sld_real))
189                    self.model.item(MODEL.MO_KA_SLD_IMAG).setText(format(results.mo_ka_sld_imag))
190
191                    self.model.item(MODEL.NEUTRON_INC_XS).setText(format(results.neutron_inc_xs))
192                    self.model.item(MODEL.NEUTRON_ABS_XS).setText(format(results.neutron_abs_xs))
193                    self.model.item(MODEL.NEUTRON_LENGTH).setText(format(results.neutron_length))
194
195                    return
196           
197                except Exception as e:
198                    pass
199
200            for key in self._getOutputs().keys():
201                self.model.item(key).setText("")
202
203    def modelReset(self):
204        #self.model.beginResetModel()
205        try:
206            self.model.item(MODEL.MOLECULAR_FORMULA).setText("H2O")
207            self.model.item(MODEL.MASS_DENSITY     ).setText("1")
208            self.model.item(MODEL.WAVELENGTH       ).setText("6")
209        finally:
210            pass
211            #self.model.endResetModel()
212
213    def displayHelp(self):
214        try:
215            location = GuiUtils.HELP_DIRECTORY_LOCATION + \
216                "/user/sasgui/perspectives/calculator/sld_calculator_help.html"
217            self.manager._helpView.load(QtCore.QUrl(location))
218            self.manager._helpView.show()
219        except AttributeError:
220            # No manager defined - testing and standalone runs
221            pass
222
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