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