| [959eb01] | 1 | """ |
|---|
| 2 | This module provide GUI for the neutron scattering length density calculator |
|---|
| 3 | |
|---|
| 4 | """ |
|---|
| 5 | |
|---|
| 6 | import wx |
|---|
| 7 | import math |
|---|
| 8 | import sys |
|---|
| 9 | |
|---|
| 10 | from sas.sasgui.guiframe.panel_base import PanelBase |
|---|
| 11 | |
|---|
| 12 | from sas.sasgui.guiframe.utils import format_number |
|---|
| 13 | from sas.sasgui.guiframe.utils import check_float |
|---|
| 14 | from sas.sasgui.guiframe.events import StatusEvent |
|---|
| 15 | |
|---|
| 16 | # the calculator default value for wavelength is 6 |
|---|
| 17 | #import periodictable |
|---|
| 18 | from periodictable import formula |
|---|
| 19 | from periodictable.xsf import xray_energy |
|---|
| 20 | from periodictable.xsf import xray_sld_from_atoms |
|---|
| 21 | from periodictable.nsf import neutron_scattering |
|---|
| 22 | from sas.sasgui.perspectives.calculator import calculator_widgets as widget |
|---|
| 23 | from sas.sasgui.guiframe.documentation_window import DocumentationWindow |
|---|
| 24 | |
|---|
| 25 | WAVELENGTH = 6.0 |
|---|
| 26 | _BOX_WIDTH = 76 |
|---|
| 27 | _STATICBOX_WIDTH = 350 |
|---|
| 28 | _SCALE = 1e-6 |
|---|
| 29 | |
|---|
| 30 | #SLD panel size |
|---|
| 31 | if sys.platform.count("win32") > 0: |
|---|
| 32 | PANEL_TOP = 0 |
|---|
| 33 | _STATICBOX_WIDTH = 350 |
|---|
| 34 | PANEL_SIZE = 400 |
|---|
| 35 | FONT_VARIANT = 0 |
|---|
| 36 | else: |
|---|
| 37 | PANEL_TOP = 60 |
|---|
| 38 | _STATICBOX_WIDTH = 380 |
|---|
| 39 | PANEL_SIZE = 410 |
|---|
| 40 | FONT_VARIANT = 1 |
|---|
| 41 | |
|---|
| 42 | class SldPanel(wx.Panel, PanelBase): |
|---|
| 43 | """ |
|---|
| 44 | Provides the SLD calculator GUI. |
|---|
| 45 | """ |
|---|
| 46 | ## Internal nickname for the window, used by the AUI manager |
|---|
| 47 | window_name = "SLD Calculator" |
|---|
| 48 | ## Name to appear on the window title bar |
|---|
| 49 | window_caption = "SLD Calculator" |
|---|
| 50 | ## Flag to tell the AUI manager to put this panel in the center pane |
|---|
| 51 | CENTER_PANE = True |
|---|
| 52 | |
|---|
| 53 | def __init__(self, parent, base=None, *args, **kwds): |
|---|
| 54 | """ |
|---|
| 55 | """ |
|---|
| 56 | wx.Panel.__init__(self, parent, *args, **kwds) |
|---|
| 57 | PanelBase.__init__(self) |
|---|
| 58 | #Font size |
|---|
| 59 | self.SetWindowVariant(variant=FONT_VARIANT) |
|---|
| 60 | # Object that receive status event |
|---|
| 61 | self.base = base |
|---|
| 62 | self.wavelength = WAVELENGTH |
|---|
| 63 | self.parent = parent |
|---|
| 64 | #layout attribute |
|---|
| 65 | self.compound_ctl = None |
|---|
| 66 | self.density_ctl = None |
|---|
| 67 | self.compound = "" |
|---|
| 68 | self.density = "" |
|---|
| 69 | self.wavelength_ctl = None |
|---|
| 70 | self.neutron_sld_real_ctl = None |
|---|
| 71 | self.neutron_sld_im_ctl = None |
|---|
| 72 | self.mo_ka_sld_real_ctl = None |
|---|
| 73 | self.mo_ka_sld_im_ctl = None |
|---|
| 74 | self.cu_ka_sld_real_ctl = None |
|---|
| 75 | self.cu_ka_sld_im_ctl = None |
|---|
| 76 | self.neutron_abs_ctl = None |
|---|
| 77 | self.neutron_inc_ctl = None |
|---|
| 78 | self.neutron_length_ctl = None |
|---|
| 79 | self.button_calculate = None |
|---|
| 80 | #Draw the panel |
|---|
| 81 | self._do_layout() |
|---|
| 82 | self.SetAutoLayout(True) |
|---|
| 83 | self.Layout() |
|---|
| 84 | |
|---|
| 85 | def _do_layout(self): |
|---|
| 86 | """ |
|---|
| 87 | Draw window content |
|---|
| 88 | """ |
|---|
| 89 | unit_a = '[A]' |
|---|
| 90 | unit_density = '[g/cm^(3)]' |
|---|
| 91 | unit_sld = '[1/A^(2)]' |
|---|
| 92 | unit_cm1 = '[1/cm]' |
|---|
| 93 | unit_cm = '[cm]' |
|---|
| 94 | sizer_input = wx.GridBagSizer(5, 5) |
|---|
| 95 | sizer_output = wx.GridBagSizer(5, 5) |
|---|
| 96 | sizer_button = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 97 | sizer1 = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 98 | sizer2 = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 99 | sizer3 = wx.BoxSizer(wx.HORIZONTAL) |
|---|
| 100 | #---------inputs---------------- |
|---|
| 101 | inputbox = wx.StaticBox(self, -1, "Input") |
|---|
| 102 | boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL) |
|---|
| 103 | boxsizer1.SetMinSize((_STATICBOX_WIDTH, -1)) |
|---|
| 104 | |
|---|
| 105 | compound_txt = wx.StaticText(self, -1, 'Compound ') |
|---|
| 106 | self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH * 2, -1)) |
|---|
| 107 | density_txt = wx.StaticText(self, -1, 'Density ') |
|---|
| 108 | self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) |
|---|
| 109 | unit_density_txt = wx.StaticText(self, -1, unit_density) |
|---|
| 110 | wavelength_txt = wx.StaticText(self, -1, 'Wavelength ') |
|---|
| 111 | self.wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) |
|---|
| 112 | self.wavelength_ctl.SetValue(str(self.wavelength)) |
|---|
| 113 | unit_a_txt = wx.StaticText(self, -1, unit_a) |
|---|
| 114 | iy = 0 |
|---|
| 115 | ix = 0 |
|---|
| 116 | sizer_input.Add(compound_txt, (iy, ix), (1, 1), |
|---|
| 117 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 118 | ix += 1 |
|---|
| 119 | sizer_input.Add(self.compound_ctl, (iy, ix), (1, 1), |
|---|
| 120 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 121 | iy += 1 |
|---|
| 122 | ix = 0 |
|---|
| 123 | sizer_input.Add(density_txt, (iy, ix), (1, 1), |
|---|
| 124 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 125 | ix += 1 |
|---|
| 126 | sizer_input.Add(self.density_ctl, (iy, ix), (1, 1), |
|---|
| 127 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 128 | ix += 1 |
|---|
| 129 | sizer_input.Add(unit_density_txt, (iy, ix), (1, 1), |
|---|
| 130 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 131 | iy += 1 |
|---|
| 132 | ix = 0 |
|---|
| 133 | sizer_input.Add(wavelength_txt, (iy, ix), (1, 1), |
|---|
| 134 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 135 | ix += 1 |
|---|
| 136 | sizer_input.Add(self.wavelength_ctl, (iy, ix), (1, 1), |
|---|
| 137 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 138 | ix += 1 |
|---|
| 139 | sizer_input.Add(unit_a_txt, (iy, ix), (1, 1), |
|---|
| 140 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 141 | boxsizer1.Add(sizer_input) |
|---|
| 142 | sizer1.Add(boxsizer1, 0, wx.EXPAND | wx.ALL, 10) |
|---|
| 143 | #---------Outputs sizer-------- |
|---|
| 144 | outputbox = wx.StaticBox(self, -1, "Output") |
|---|
| 145 | boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL) |
|---|
| 146 | boxsizer2.SetMinSize((_STATICBOX_WIDTH, -1)) |
|---|
| 147 | |
|---|
| 148 | i_complex = '- i' |
|---|
| 149 | neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD') |
|---|
| 150 | self.neutron_sld_real_ctl = wx.TextCtrl(self, -1, |
|---|
| 151 | size=(_BOX_WIDTH, -1)) |
|---|
| 152 | self.neutron_sld_real_ctl.SetEditable(False) |
|---|
| 153 | self.neutron_sld_real_ctl.SetToolTipString("Neutron SLD real.") |
|---|
| 154 | self.neutron_sld_im_ctl = wx.TextCtrl(self, -1, |
|---|
| 155 | size=(_BOX_WIDTH, -1)) |
|---|
| 156 | self.neutron_sld_im_ctl.SetEditable(False) |
|---|
| 157 | self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary.") |
|---|
| 158 | neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
|---|
| 159 | |
|---|
| 160 | cu_ka_sld_txt = wx.StaticText(self, -1, 'Cu Ka SLD') |
|---|
| 161 | self.cu_ka_sld_real_ctl = wx.TextCtrl(self, -1, |
|---|
| 162 | size=(_BOX_WIDTH, -1)) |
|---|
| 163 | self.cu_ka_sld_real_ctl.SetEditable(False) |
|---|
| 164 | self.cu_ka_sld_real_ctl.SetToolTipString("Cu Ka SLD real.") |
|---|
| 165 | self.cu_ka_sld_im_ctl = wx.TextCtrl(self, -1, |
|---|
| 166 | size=(_BOX_WIDTH, -1)) |
|---|
| 167 | self.cu_ka_sld_im_ctl.SetEditable(False) |
|---|
| 168 | self.cu_ka_sld_im_ctl.SetToolTipString("Cu Ka SLD imaginary.") |
|---|
| 169 | cu_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
|---|
| 170 | |
|---|
| 171 | mo_ka_sld_txt = wx.StaticText(self, -1, 'Mo Ka SLD') |
|---|
| 172 | self.mo_ka_sld_real_ctl = wx.TextCtrl(self, -1, |
|---|
| 173 | size=(_BOX_WIDTH, -1)) |
|---|
| 174 | self.mo_ka_sld_real_ctl.SetEditable(False) |
|---|
| 175 | self.mo_ka_sld_real_ctl.SetToolTipString("Mo Ka SLD real.") |
|---|
| 176 | self.mo_ka_sld_im_ctl = wx.TextCtrl(self, -1, |
|---|
| 177 | size=(_BOX_WIDTH, -1)) |
|---|
| 178 | self.mo_ka_sld_im_ctl.SetEditable(False) |
|---|
| 179 | self.mo_ka_sld_im_ctl.SetToolTipString("Mo Ka SLD imaginary.") |
|---|
| 180 | mo_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
|---|
| 181 | |
|---|
| 182 | neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs') |
|---|
| 183 | self.neutron_inc_ctl = wx.TextCtrl(self, -1, |
|---|
| 184 | size=(_BOX_WIDTH, -1)) |
|---|
| 185 | self.neutron_inc_ctl.SetEditable(False) |
|---|
| 186 | self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs") |
|---|
| 187 | neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1) |
|---|
| 188 | |
|---|
| 189 | neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs') |
|---|
| 190 | self.neutron_abs_ctl = wx.TextCtrl(self, -1, |
|---|
| 191 | size=(_BOX_WIDTH, -1)) |
|---|
| 192 | self.neutron_abs_ctl.SetEditable(False) |
|---|
| 193 | self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs") |
|---|
| 194 | neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1) |
|---|
| 195 | |
|---|
| 196 | neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length') |
|---|
| 197 | self.neutron_length_ctl = wx.TextCtrl(self, -1, |
|---|
| 198 | size=(_BOX_WIDTH, -1)) |
|---|
| 199 | self.neutron_length_ctl.SetEditable(False) |
|---|
| 200 | self.neutron_length_ctl.SetToolTipString("Neutron 1/e length") |
|---|
| 201 | neutron_length_units_txt = wx.StaticText(self, -1, unit_cm) |
|---|
| 202 | |
|---|
| 203 | iy = 0 |
|---|
| 204 | ix = 0 |
|---|
| 205 | sizer_output.Add(neutron_sld_txt, (iy, ix), (1, 1), |
|---|
| 206 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 207 | ix += 1 |
|---|
| 208 | sizer_output.Add(self.neutron_sld_real_ctl, (iy, ix), (1, 1), |
|---|
| 209 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 210 | ix += 1 |
|---|
| 211 | sizer_output.Add(wx.StaticText(self, -1, i_complex), |
|---|
| 212 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 213 | ix += 1 |
|---|
| 214 | sizer_output.Add(self.neutron_sld_im_ctl, |
|---|
| 215 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 216 | ix += 1 |
|---|
| 217 | sizer_output.Add(neutron_sld_units_txt, |
|---|
| 218 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 219 | iy += 1 |
|---|
| 220 | ix = 0 |
|---|
| 221 | sizer_output.Add(cu_ka_sld_txt, (iy, ix), (1, 1), |
|---|
| 222 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 223 | ix += 1 |
|---|
| 224 | sizer_output.Add(self.cu_ka_sld_real_ctl, (iy, ix), (1, 1), |
|---|
| 225 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 226 | ix += 1 |
|---|
| 227 | sizer_output.Add(wx.StaticText(self, -1, i_complex), |
|---|
| 228 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 229 | ix += 1 |
|---|
| 230 | sizer_output.Add(self.cu_ka_sld_im_ctl, |
|---|
| 231 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 232 | ix += 1 |
|---|
| 233 | sizer_output.Add(cu_ka_sld_units_txt, |
|---|
| 234 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 235 | iy += 1 |
|---|
| 236 | ix = 0 |
|---|
| 237 | sizer_output.Add(mo_ka_sld_txt, (iy, ix), (1, 1), |
|---|
| 238 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 239 | ix += 1 |
|---|
| 240 | sizer_output.Add(self.mo_ka_sld_real_ctl, (iy, ix), (1, 1), |
|---|
| 241 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 242 | ix += 1 |
|---|
| 243 | sizer_output.Add(wx.StaticText(self, -1, i_complex), |
|---|
| 244 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 245 | ix += 1 |
|---|
| 246 | sizer_output.Add(self.mo_ka_sld_im_ctl, |
|---|
| 247 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 248 | ix += 1 |
|---|
| 249 | sizer_output.Add(mo_ka_sld_units_txt, |
|---|
| 250 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 251 | iy += 1 |
|---|
| 252 | ix = 0 |
|---|
| 253 | sizer_output.Add(neutron_inc_txt, (iy, ix), (1, 1), |
|---|
| 254 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 255 | ix += 1 |
|---|
| 256 | sizer_output.Add(self.neutron_inc_ctl, (iy, ix), (1, 1), |
|---|
| 257 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 258 | ix += 2 |
|---|
| 259 | sizer_output.Add(neutron_inc_units_txt, (iy, ix), (1, 1), |
|---|
| 260 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 261 | iy += 1 |
|---|
| 262 | ix = 0 |
|---|
| 263 | sizer_output.Add(neutron_abs_txt, (iy, ix), (1, 1), |
|---|
| 264 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 265 | ix += 1 |
|---|
| 266 | sizer_output.Add(self.neutron_abs_ctl, (iy, ix), (1, 1), |
|---|
| 267 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 268 | ix += 2 |
|---|
| 269 | sizer_output.Add(neutron_abs_units_txt, (iy, ix), (1, 1), |
|---|
| 270 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 271 | iy += 1 |
|---|
| 272 | ix = 0 |
|---|
| 273 | sizer_output.Add(neutron_length_txt, (iy, ix), (1, 1), |
|---|
| 274 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
|---|
| 275 | ix += 1 |
|---|
| 276 | sizer_output.Add(self.neutron_length_ctl, (iy, ix), (1, 1), |
|---|
| 277 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 278 | ix += 2 |
|---|
| 279 | sizer_output.Add(neutron_length_units_txt, (iy, ix), (1, 1), |
|---|
| 280 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 281 | boxsizer2.Add(sizer_output) |
|---|
| 282 | sizer2.Add(boxsizer2, 0, wx.EXPAND | wx.ALL, 10) |
|---|
| 283 | #-----Button sizer------------ |
|---|
| 284 | |
|---|
| 285 | id = wx.NewId() |
|---|
| 286 | self.button_calculate = wx.Button(self, id, "Calculate") |
|---|
| 287 | self.button_calculate.SetToolTipString("Calculate SLD.") |
|---|
| 288 | self.Bind(wx.EVT_BUTTON, self.calculateSld, id=id) |
|---|
| 289 | |
|---|
| 290 | id = wx.NewId() |
|---|
| 291 | self.button_help = wx.Button(self, id, "HELP") |
|---|
| 292 | self.button_help.SetToolTipString("help on SLD calculator.") |
|---|
| 293 | self.Bind(wx.EVT_BUTTON, self.on_help, id=id) |
|---|
| 294 | |
|---|
| 295 | self.button_close = wx.Button(self, wx.ID_CANCEL, 'Close') |
|---|
| 296 | self.button_close.Bind(wx.EVT_BUTTON, self.on_close) |
|---|
| 297 | self.button_close.SetToolTipString("Close this window.") |
|---|
| 298 | |
|---|
| 299 | sizer_button.Add((150, 20), 1, wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
|---|
| 300 | sizer_button.Add(self.button_calculate, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
|---|
| 301 | sizer_button.Add(self.button_help, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
|---|
| 302 | sizer_button.Add(self.button_close, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
|---|
| 303 | sizer3.Add(sizer_button) |
|---|
| 304 | #---------layout---------------- |
|---|
| 305 | vbox = wx.BoxSizer(wx.VERTICAL) |
|---|
| 306 | vbox.Add(sizer1) |
|---|
| 307 | vbox.Add(sizer2) |
|---|
| 308 | vbox.Add(sizer3) |
|---|
| 309 | vbox.Fit(self) |
|---|
| 310 | self.SetSizer(vbox) |
|---|
| 311 | |
|---|
| 312 | def on_help(self, event): |
|---|
| 313 | """ |
|---|
| 314 | Bring up the SLD Documentation whenever |
|---|
| 315 | the HELP button is clicked. |
|---|
| 316 | |
|---|
| 317 | Calls DocumentationWindow with the path of the location within the |
|---|
| 318 | documentation tree (after /doc/ ....". Note that when using old |
|---|
| 319 | versions of Wx (before 2.9) and thus not the release version of |
|---|
| 320 | installers, the help comes up at the top level of the file as |
|---|
| 321 | webbrowser does not pass anything past the # to the browser when it is |
|---|
| 322 | running "file:///...." |
|---|
| 323 | |
|---|
| 324 | :param evt: Triggers on clicking the help button |
|---|
| 325 | """ |
|---|
| 326 | |
|---|
| 327 | _TreeLocation = "user/sasgui/perspectives/calculator/" |
|---|
| 328 | _TreeLocation += "sld_calculator_help.html" |
|---|
| 329 | _doc_viewer = DocumentationWindow(self, -1, _TreeLocation, "", |
|---|
| 330 | "General Scattering Calculator Help") |
|---|
| 331 | |
|---|
| 332 | def on_close(self, event): |
|---|
| 333 | """ |
|---|
| 334 | close the window containing this panel |
|---|
| 335 | """ |
|---|
| 336 | self.parent.Close() |
|---|
| 337 | |
|---|
| 338 | def calculate_xray_sld(self, element): |
|---|
| 339 | """ |
|---|
| 340 | Get an element and compute the corresponding SLD for a given formula |
|---|
| 341 | |
|---|
| 342 | :param element: elements a string of existing atom |
|---|
| 343 | |
|---|
| 344 | """ |
|---|
| 345 | myformula = formula(str(element)) |
|---|
| 346 | if len(myformula.atoms) != 1: |
|---|
| 347 | return |
|---|
| 348 | element = myformula.atoms.keys()[0] |
|---|
| 349 | energy = xray_energy(element.K_alpha) |
|---|
| 350 | |
|---|
| 351 | self.sld_formula = formula(str(self.compound), density=self.density) |
|---|
| 352 | atom = self.sld_formula.atoms |
|---|
| 353 | return xray_sld_from_atoms(atom, density=self.density, energy=energy) |
|---|
| 354 | |
|---|
| 355 | def check_inputs(self): |
|---|
| 356 | """Check validity user inputs""" |
|---|
| 357 | flag = True |
|---|
| 358 | msg = "" |
|---|
| 359 | if check_float(self.density_ctl): |
|---|
| 360 | self.density = float(self.density_ctl.GetValue()) |
|---|
| 361 | else: |
|---|
| 362 | flag = False |
|---|
| 363 | msg += "Error for Density value :expect float" |
|---|
| 364 | |
|---|
| 365 | self.wavelength = self.wavelength_ctl.GetValue() |
|---|
| 366 | if str(self.wavelength).lstrip().rstrip() == "": |
|---|
| 367 | self.wavelength = WAVELENGTH |
|---|
| 368 | self.wavelength_ctl.SetValue(str(WAVELENGTH)) |
|---|
| 369 | self.wavelength_ctl.SetBackgroundColour(wx.WHITE) |
|---|
| 370 | self.wavelength_ctl.Refresh() |
|---|
| 371 | msg += "Default value for wavelength is 6.0" |
|---|
| 372 | else: |
|---|
| 373 | if check_float(self.wavelength_ctl): |
|---|
| 374 | self.wavelength = float(self.wavelength) |
|---|
| 375 | else: |
|---|
| 376 | flag = False |
|---|
| 377 | msg += "Error for wavelength value :expect float" |
|---|
| 378 | |
|---|
| 379 | self.compound = self.compound_ctl.GetValue().lstrip().rstrip() |
|---|
| 380 | if self.compound != "": |
|---|
| 381 | try : |
|---|
| 382 | formula(self.compound) |
|---|
| 383 | self.compound_ctl.SetBackgroundColour(wx.WHITE) |
|---|
| 384 | self.compound_ctl.Refresh() |
|---|
| 385 | except: |
|---|
| 386 | self.compound_ctl.SetBackgroundColour("pink") |
|---|
| 387 | self.compound_ctl.Refresh() |
|---|
| 388 | flag = False |
|---|
| 389 | msg += "Enter correct formula" |
|---|
| 390 | else: |
|---|
| 391 | self.compound_ctl.SetBackgroundColour("pink") |
|---|
| 392 | self.compound_ctl.Refresh() |
|---|
| 393 | flag = False |
|---|
| 394 | msg += "Enter a formula" |
|---|
| 395 | return flag, msg |
|---|
| 396 | |
|---|
| 397 | def calculate_sld_helper(self, element, density, molecule_formula): |
|---|
| 398 | """ |
|---|
| 399 | Get an element and compute the corresponding SLD for a given formula |
|---|
| 400 | |
|---|
| 401 | :param element: elements a string of existing atom |
|---|
| 402 | |
|---|
| 403 | """ |
|---|
| 404 | element_formula = formula(str(element)) |
|---|
| 405 | if len(element_formula.atoms) != 1: |
|---|
| 406 | return |
|---|
| 407 | element = element_formula.atoms.keys()[0] |
|---|
| 408 | energy = xray_energy(element.K_alpha) |
|---|
| 409 | atom = molecule_formula.atoms |
|---|
| 410 | return xray_sld_from_atoms(atom, density=density, energy=energy) |
|---|
| 411 | |
|---|
| 412 | |
|---|
| 413 | def calculateSld(self, event): |
|---|
| 414 | """ |
|---|
| 415 | Calculate the neutron scattering density length of a molecule |
|---|
| 416 | """ |
|---|
| 417 | self.clear_outputs() |
|---|
| 418 | try: |
|---|
| 419 | #Check validity user inputs |
|---|
| 420 | flag, msg = self.check_inputs() |
|---|
| 421 | if self.base is not None and msg.lstrip().rstrip() != "": |
|---|
| 422 | msg = "SLD Calculator: %s" % str(msg) |
|---|
| 423 | wx.PostEvent(self.base, StatusEvent(status=msg)) |
|---|
| 424 | if not flag: |
|---|
| 425 | return |
|---|
| 426 | #get ready to compute |
|---|
| 427 | self.sld_formula = formula(self.compound, |
|---|
| 428 | density=self.density) |
|---|
| 429 | (sld_real, sld_im, _), (_, absorp, incoh), \ |
|---|
| 430 | length = neutron_scattering(compound=self.compound, |
|---|
| 431 | density=self.density, |
|---|
| 432 | wavelength=self.wavelength) |
|---|
| 433 | cu_real, cu_im = self.calculate_sld_helper(element="Cu", |
|---|
| 434 | density=self.density, |
|---|
| 435 | molecule_formula=self.sld_formula) |
|---|
| 436 | mo_real, mo_im = self.calculate_sld_helper(element="Mo", |
|---|
| 437 | density=self.density, |
|---|
| 438 | molecule_formula=self.sld_formula) |
|---|
| 439 | # set neutron sld values |
|---|
| 440 | val = format_number(sld_real * _SCALE) |
|---|
| 441 | self.neutron_sld_real_ctl.SetValue(val) |
|---|
| 442 | val = format_number(math.fabs(sld_im) * _SCALE) |
|---|
| 443 | self.neutron_sld_im_ctl.SetValue(val) |
|---|
| 444 | # Compute the Cu SLD |
|---|
| 445 | self.cu_ka_sld_real_ctl.SetValue(format_number(cu_real * _SCALE)) |
|---|
| 446 | val = format_number(math.fabs(cu_im) * _SCALE) |
|---|
| 447 | self.cu_ka_sld_im_ctl.SetValue(val) |
|---|
| 448 | # Compute the Mo SLD |
|---|
| 449 | self.mo_ka_sld_real_ctl.SetValue(format_number(mo_real * _SCALE)) |
|---|
| 450 | val = format_number(math.fabs(mo_im) * _SCALE) |
|---|
| 451 | self.mo_ka_sld_im_ctl.SetValue(val) |
|---|
| 452 | # set incoherence and absorption |
|---|
| 453 | self.neutron_inc_ctl.SetValue(format_number(incoh)) |
|---|
| 454 | self.neutron_abs_ctl.SetValue(format_number(absorp)) |
|---|
| 455 | # Neutron length |
|---|
| 456 | self.neutron_length_ctl.SetValue(format_number(length)) |
|---|
| 457 | # display wavelength |
|---|
| 458 | self.wavelength_ctl.SetValue(str(self.wavelength)) |
|---|
| 459 | except: |
|---|
| 460 | if self.base is not None: |
|---|
| 461 | msg = "SLD Calculator: %s" % (sys.exc_value) |
|---|
| 462 | wx.PostEvent(self.base, StatusEvent(status=msg)) |
|---|
| 463 | if event is not None: |
|---|
| 464 | event.Skip() |
|---|
| 465 | |
|---|
| 466 | def clear_outputs(self): |
|---|
| 467 | """ |
|---|
| 468 | Clear the outputs textctrl |
|---|
| 469 | """ |
|---|
| 470 | self.neutron_sld_real_ctl.SetValue("") |
|---|
| 471 | self.neutron_sld_im_ctl.SetValue("") |
|---|
| 472 | self.mo_ka_sld_real_ctl.SetValue("") |
|---|
| 473 | self.mo_ka_sld_im_ctl.SetValue("") |
|---|
| 474 | self.cu_ka_sld_real_ctl.SetValue("") |
|---|
| 475 | self.cu_ka_sld_im_ctl.SetValue("") |
|---|
| 476 | self.neutron_abs_ctl.SetValue("") |
|---|
| 477 | self.neutron_inc_ctl.SetValue("") |
|---|
| 478 | self.neutron_length_ctl.SetValue("") |
|---|
| 479 | |
|---|
| 480 | |
|---|
| 481 | class SldWindow(widget.CHILD_FRAME): |
|---|
| 482 | """ |
|---|
| 483 | """ |
|---|
| 484 | def __init__(self, parent=None, title="SLD Calculator", |
|---|
| 485 | base=None, manager=None, |
|---|
| 486 | size=(PANEL_SIZE, PANEL_SIZE), *args, **kwds): |
|---|
| 487 | """ |
|---|
| 488 | """ |
|---|
| 489 | kwds['title'] = title |
|---|
| 490 | kwds['size'] = size |
|---|
| 491 | widget.CHILD_FRAME.__init__(self, parent, *args, **kwds) |
|---|
| 492 | """ |
|---|
| 493 | """ |
|---|
| 494 | self.parent = parent |
|---|
| 495 | self.base = base |
|---|
| 496 | self.manager = manager |
|---|
| 497 | self.panel = SldPanel(self, base=base) |
|---|
| 498 | self.Bind(wx.EVT_CLOSE, self.on_close) |
|---|
| 499 | self.SetPosition((wx.LEFT, PANEL_TOP)) |
|---|
| 500 | self.Show(True) |
|---|
| 501 | |
|---|
| 502 | def on_close(self, event): |
|---|
| 503 | """ |
|---|
| 504 | On close event |
|---|
| 505 | """ |
|---|
| [7432acb] | 506 | if self.manager is not None: |
|---|
| [959eb01] | 507 | self.manager.sld_frame = None |
|---|
| 508 | self.Destroy() |
|---|
| 509 | |
|---|
| 510 | |
|---|
| 511 | class ViewApp(wx.App): |
|---|
| 512 | """ |
|---|
| 513 | """ |
|---|
| 514 | def OnInit(self): |
|---|
| 515 | """ |
|---|
| 516 | """ |
|---|
| 517 | widget.CHILD_FRAME = wx.Frame |
|---|
| 518 | frame = SldWindow(None, title='SLD Calculator') |
|---|
| 519 | frame.Show(True) |
|---|
| 520 | self.SetTopWindow(frame) |
|---|
| 521 | return True |
|---|
| 522 | |
|---|
| 523 | |
|---|
| 524 | if __name__ == "__main__": |
|---|
| 525 | app = ViewApp(0) |
|---|
| 526 | app.MainLoop() |
|---|
