| 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.neutron_wavelength = WAVELENGTH |
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| 63 | self.xray_source_input = WAVELENGTH |
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| 64 | self.parent = parent |
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| 65 | #layout attribute |
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| 66 | self.compound_ctl = None |
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| 67 | self.density_ctl = None |
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| 68 | self.compound = "" |
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| 69 | self.density = "" |
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| 70 | self.neutron_wavelength_ctl = None |
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| 71 | self.xray_source_input_ctl = None |
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| 72 | self.xray_cbox = None |
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| 73 | self.neutron_sld_real_ctl = None |
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| 74 | self.neutron_sld_im_ctl = None |
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| 75 | self.xray_sld_real_ctl = None |
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| 76 | self.xray_sld_im_ctl = None |
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| 77 | self.neutron_abs_ctl = None |
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| 78 | self.neutron_inc_ctl = None |
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| 79 | self.neutron_length_ctl = None |
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| 80 | self.button_calculate = None |
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| 81 | self.xray_source = None |
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| 82 | #Draw the panel |
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| 83 | self._do_layout() |
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| 84 | self.SetAutoLayout(True) |
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| 85 | self.Layout() |
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| 86 | self.fill_xray_cbox() |
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| 87 | |
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| 88 | def _do_layout(self): |
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| 89 | """ |
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| 90 | Draw window content |
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| 91 | """ |
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| 92 | unit_a = '[A]' |
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| 93 | unit_density = '[g/cm^(3)]' |
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| 94 | unit_sld = '[1/A^(2)]' |
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| 95 | unit_cm1 = '[1/cm]' |
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| 96 | unit_cm = '[cm]' |
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| 97 | sizer_input = wx.GridBagSizer(5, 5) |
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| 98 | sizer_output = wx.GridBagSizer(5, 5) |
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| 99 | sizer_button = wx.BoxSizer(wx.HORIZONTAL) |
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| 100 | sizer1 = wx.BoxSizer(wx.HORIZONTAL) |
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| 101 | sizer2 = wx.BoxSizer(wx.HORIZONTAL) |
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| 102 | sizer3 = wx.BoxSizer(wx.HORIZONTAL) |
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| 103 | #---------inputs---------------- |
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| 104 | inputbox = wx.StaticBox(self, -1, "Input") |
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| 105 | boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL) |
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| 106 | boxsizer1.SetMinSize((_STATICBOX_WIDTH, -1)) |
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| 107 | |
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| 108 | compound_txt = wx.StaticText(self, -1, 'Compound ') |
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| 109 | self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH * 2, -1)) |
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| 110 | density_txt = wx.StaticText(self, -1, 'Density ') |
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| 111 | self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) |
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| 112 | unit_density_txt = wx.StaticText(self, -1, unit_density) |
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| 113 | neutron_wavelength_txt = wx.StaticText(self, -1, 'Neutron wavelength') |
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| 114 | self.neutron_wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) |
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| 115 | self.neutron_wavelength_ctl.SetValue(str(self.neutron_wavelength)) |
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| 116 | self.xray_source_input_txt = wx.StaticText(self, -1, 'X-ray wavelength') |
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| 117 | self.xray_source_input_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) |
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| 118 | self.xray_source_input_ctl.SetValue(str(self.xray_source_input)) |
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| 119 | neutron_unit_a_txt = wx.StaticText(self, -1, unit_a) |
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| 120 | |
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| 121 | self.xray_cbox = wx.ComboBox(self, -1, size=(70, 20), style=wx.CB_READONLY) |
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| 122 | xray_cbox_tip = "Select an element, wavelength or energy" |
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| 123 | self.xray_cbox.SetToolTipString(xray_cbox_tip) |
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| 124 | wx.EVT_COMBOBOX(self.xray_cbox, -1, self.on_select_xray) |
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| 125 | |
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| 126 | iy = 0 |
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| 127 | ix = 0 |
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| 128 | sizer_input.Add(compound_txt, (iy, ix), (1, 1), |
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| 129 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 130 | ix += 1 |
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| 131 | sizer_input.Add(self.compound_ctl, (iy, ix), (1, 1), |
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| 132 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 133 | iy += 1 |
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| 134 | ix = 0 |
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| 135 | sizer_input.Add(density_txt, (iy, ix), (1, 1), |
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| 136 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 137 | ix += 1 |
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| 138 | sizer_input.Add(self.density_ctl, (iy, ix), (1, 1), |
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| 139 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 140 | ix += 1 |
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| 141 | sizer_input.Add(unit_density_txt, (iy, ix), (1, 1), |
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| 142 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 143 | iy += 1 |
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| 144 | ix = 0 |
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| 145 | sizer_input.Add(neutron_wavelength_txt, (iy, ix), (1, 1), |
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| 146 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 147 | ix += 1 |
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| 148 | sizer_input.Add(self.neutron_wavelength_ctl, (iy, ix), (1, 1), |
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| 149 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 150 | ix += 1 |
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| 151 | sizer_input.Add(neutron_unit_a_txt, (iy, ix), (1, 1), |
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| 152 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 153 | iy += 1 |
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| 154 | ix = 0 |
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| 155 | sizer_input.Add(self.xray_source_input_txt, (iy, ix), (1, 1), |
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| 156 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 157 | ix += 1 |
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| 158 | sizer_input.Add(self.xray_source_input_ctl, (iy, ix), (1, 1), |
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| 159 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 160 | ix += 1 |
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| 161 | sizer_input.Add(self.xray_cbox, (iy, ix), (1, 1), |
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| 162 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 163 | boxsizer1.Add(sizer_input) |
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| 164 | sizer1.Add(boxsizer1, 0, wx.EXPAND | wx.ALL, 10) |
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| 165 | #---------Outputs sizer-------- |
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| 166 | outputbox = wx.StaticBox(self, -1, "Output") |
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| 167 | boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL) |
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| 168 | boxsizer2.SetMinSize((_STATICBOX_WIDTH, -1)) |
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| 169 | |
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| 170 | i_complex = '- i' |
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| 171 | neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD') |
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| 172 | self.neutron_sld_real_ctl = wx.TextCtrl(self, -1, |
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| 173 | size=(_BOX_WIDTH, -1)) |
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| 174 | self.neutron_sld_real_ctl.SetEditable(False) |
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| 175 | self.neutron_sld_real_ctl.SetToolTipString("Neutron SLD real") |
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| 176 | self.neutron_sld_im_ctl = wx.TextCtrl(self, -1, |
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| 177 | size=(_BOX_WIDTH, -1)) |
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| 178 | self.neutron_sld_im_ctl.SetEditable(False) |
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| 179 | self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary") |
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| 180 | neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
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| 181 | |
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| 182 | xray_sld_txt = wx.StaticText(self, -1, 'X-ray SLD') |
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| 183 | self.xray_sld_real_ctl = wx.TextCtrl(self, -1, |
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| 184 | size=(_BOX_WIDTH, -1)) |
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| 185 | self.xray_sld_real_ctl.SetEditable(False) |
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| 186 | self.xray_sld_real_ctl.SetToolTipString("X-ray SLD real") |
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| 187 | self.xray_sld_im_ctl = wx.TextCtrl(self, -1, |
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| 188 | size=(_BOX_WIDTH, -1)) |
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| 189 | self.xray_sld_im_ctl.SetEditable(False) |
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| 190 | self.xray_sld_im_ctl.SetToolTipString("X-ray SLD imaginary") |
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| 191 | xray_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
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| 192 | |
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| 193 | neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs') |
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| 194 | self.neutron_inc_ctl = wx.TextCtrl(self, -1, |
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| 195 | size=(_BOX_WIDTH, -1)) |
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| 196 | self.neutron_inc_ctl.SetEditable(False) |
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| 197 | self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs") |
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| 198 | neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1) |
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| 199 | |
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| 200 | neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs') |
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| 201 | self.neutron_abs_ctl = wx.TextCtrl(self, -1, |
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| 202 | size=(_BOX_WIDTH, -1)) |
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| 203 | self.neutron_abs_ctl.SetEditable(False) |
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| 204 | self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs") |
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| 205 | neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1) |
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| 206 | |
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| 207 | neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length') |
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| 208 | self.neutron_length_ctl = wx.TextCtrl(self, -1, |
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| 209 | size=(_BOX_WIDTH, -1)) |
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| 210 | self.neutron_length_ctl.SetEditable(False) |
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| 211 | self.neutron_length_ctl.SetToolTipString("Neutron 1/e length") |
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| 212 | neutron_length_units_txt = wx.StaticText(self, -1, unit_cm) |
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| 213 | |
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| 214 | iy = 0 |
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| 215 | ix = 0 |
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| 216 | sizer_output.Add(neutron_sld_txt, (iy, ix), (1, 1), |
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| 217 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 218 | ix += 1 |
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| 219 | sizer_output.Add(self.neutron_sld_real_ctl, (iy, ix), (1, 1), |
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| 220 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 221 | ix += 1 |
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| 222 | sizer_output.Add(wx.StaticText(self, -1, i_complex), |
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| 223 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 224 | ix += 1 |
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| 225 | sizer_output.Add(self.neutron_sld_im_ctl, |
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| 226 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 227 | ix += 1 |
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| 228 | sizer_output.Add(neutron_sld_units_txt, |
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| 229 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 230 | iy += 1 |
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| 231 | ix = 0 |
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| 232 | sizer_output.Add(xray_sld_txt, (iy, ix), (1, 1), |
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| 233 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 234 | ix += 1 |
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| 235 | sizer_output.Add(self.xray_sld_real_ctl, (iy, ix), (1, 1), |
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| 236 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 237 | ix += 1 |
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| 238 | sizer_output.Add(wx.StaticText(self, -1, i_complex), |
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| 239 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 240 | ix += 1 |
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| 241 | sizer_output.Add(self.xray_sld_im_ctl, |
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| 242 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 243 | ix += 1 |
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| 244 | sizer_output.Add(xray_sld_units_txt, |
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| 245 | (iy, ix), (1, 1), wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 246 | iy += 1 |
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| 247 | ix = 0 |
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| 248 | sizer_output.Add(neutron_inc_txt, (iy, ix), (1, 1), |
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| 249 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 250 | ix += 1 |
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| 251 | sizer_output.Add(self.neutron_inc_ctl, (iy, ix), (1, 1), |
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| 252 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 253 | ix += 2 |
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| 254 | sizer_output.Add(neutron_inc_units_txt, (iy, ix), (1, 1), |
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| 255 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 256 | iy += 1 |
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| 257 | ix = 0 |
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| 258 | sizer_output.Add(neutron_abs_txt, (iy, ix), (1, 1), |
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| 259 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 260 | ix += 1 |
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| 261 | sizer_output.Add(self.neutron_abs_ctl, (iy, ix), (1, 1), |
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| 262 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 263 | ix += 2 |
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| 264 | sizer_output.Add(neutron_abs_units_txt, (iy, ix), (1, 1), |
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| 265 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 266 | iy += 1 |
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| 267 | ix = 0 |
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| 268 | sizer_output.Add(neutron_length_txt, (iy, ix), (1, 1), |
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| 269 | wx.LEFT | wx.EXPAND | wx.ADJUST_MINSIZE, 15) |
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| 270 | ix += 1 |
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| 271 | sizer_output.Add(self.neutron_length_ctl, (iy, ix), (1, 1), |
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| 272 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 273 | ix += 2 |
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| 274 | sizer_output.Add(neutron_length_units_txt, (iy, ix), (1, 1), |
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| 275 | wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 276 | boxsizer2.Add(sizer_output) |
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| 277 | sizer2.Add(boxsizer2, 0, wx.EXPAND | wx.ALL, 10) |
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| 278 | #-----Button sizer------------ |
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| 279 | |
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| 280 | id = wx.NewId() |
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| 281 | self.button_calculate = wx.Button(self, id, "Calculate") |
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| 282 | self.button_calculate.SetToolTipString("Calculate SLD.") |
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| 283 | self.Bind(wx.EVT_BUTTON, self.calculateSld, id=id) |
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| 284 | |
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| 285 | id = wx.NewId() |
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| 286 | self.button_help = wx.Button(self, id, "HELP") |
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| 287 | self.button_help.SetToolTipString("help on SLD calculator.") |
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| 288 | self.Bind(wx.EVT_BUTTON, self.on_help, id=id) |
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| 289 | |
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| 290 | self.button_close = wx.Button(self, wx.ID_CANCEL, 'Close') |
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| 291 | self.button_close.Bind(wx.EVT_BUTTON, self.on_close) |
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| 292 | self.button_close.SetToolTipString("Close this window.") |
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| 293 | |
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| 294 | sizer_button.Add((150, 20), 1, wx.EXPAND | wx.ADJUST_MINSIZE, 0) |
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| 295 | sizer_button.Add(self.button_calculate, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
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| 296 | sizer_button.Add(self.button_help, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
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| 297 | sizer_button.Add(self.button_close, 0, wx.RIGHT | wx.ADJUST_MINSIZE, 20) |
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| 298 | sizer3.Add(sizer_button) |
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| 299 | #---------layout---------------- |
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| 300 | vbox = wx.BoxSizer(wx.VERTICAL) |
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| 301 | vbox.Add(sizer1) |
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| 302 | vbox.Add(sizer2) |
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| 303 | vbox.Add(sizer3) |
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| 304 | vbox.Fit(self) |
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| 305 | self.SetSizer(vbox) |
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| 306 | |
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| 307 | def fill_xray_cbox(self): |
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| 308 | """ |
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| 309 | fill the x-ray combobox with the sources |
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| 310 | """ |
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| 311 | source_list = ['[A]', '[keV]', 'Element'] |
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| 312 | for source in source_list: |
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| 313 | pos = self.xray_cbox.Append(str(source)) |
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| 314 | self.xray_cbox.SetClientData(pos, str(source.strip())) |
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| 315 | self.xray_cbox.SetSelection(0) |
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| 316 | self.xray_source = source_list[0] |
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| 317 | |
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| 318 | def on_select_xray(self, event=None): |
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| 319 | """ |
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| 320 | On Selecting a source |
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| 321 | """ |
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| 322 | item = event.GetEventObject() |
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| 323 | self.xray_source = item.GetValue().strip() |
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| 324 | |
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| 325 | if self.xray_source == "[A]": |
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| 326 | self.xray_source_input_txt.SetLabel("X-ray wavelength") |
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| 327 | elif self.xray_source == "[keV]": |
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| 328 | self.xray_source_input_txt.SetLabel("X-ray energy") |
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| 329 | elif self.xray_source == "Element": |
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| 330 | self.xray_source_input_txt.SetLabel("X-ray source") |
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| 331 | |
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| 332 | def on_help(self, event): |
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| 333 | """ |
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| 334 | Bring up the SLD Documentation whenever |
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| 335 | the HELP button is clicked. |
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| 336 | |
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| 337 | Calls DocumentationWindow with the path of the location within the |
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| 338 | documentation tree (after /doc/ ....". Note that when using old |
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| 339 | versions of Wx (before 2.9) and thus not the release version of |
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| 340 | installers, the help comes up at the top level of the file as |
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| 341 | webbrowser does not pass anything past the # to the browser when it is |
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| 342 | running "file:///...." |
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| 343 | |
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| 344 | :param evt: Triggers on clicking the help button |
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| 345 | """ |
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| 346 | |
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| 347 | _TreeLocation = "user/sasgui/perspectives/calculator/" |
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| 348 | _TreeLocation += "sld_calculator_help.html" |
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| 349 | _doc_viewer = DocumentationWindow(self, -1, _TreeLocation, "", |
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| 350 | "General Scattering Calculator Help") |
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| 351 | |
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| 352 | def on_close(self, event): |
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| 353 | """ |
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| 354 | close the window containing this panel |
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| 355 | """ |
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| 356 | self.parent.Close() |
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| 357 | |
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| 358 | def calculate_xray_sld(self, element): |
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| 359 | """ |
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| 360 | Get an element and compute the corresponding SLD for a given formula |
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| 361 | |
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| 362 | :param element: elements a string of existing atom |
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| 363 | |
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| 364 | """ |
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| 365 | myformula = formula(str(element)) |
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| 366 | if len(myformula.atoms) != 1: |
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| 367 | return |
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| 368 | element = list(myformula.atoms.keys())[0] |
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| 369 | energy = xray_energy(element.K_alpha) |
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| 370 | |
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| 371 | self.sld_formula = formula(str(self.compound), density=self.density) |
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| 372 | atom = self.sld_formula.atoms |
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| 373 | return xray_sld_from_atoms(atom, density=self.density, energy=energy) |
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| 374 | |
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| 375 | def check_inputs(self): |
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| 376 | """Check validity user inputs""" |
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| 377 | flag = True |
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| 378 | msg = "" |
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| 379 | if check_float(self.density_ctl): |
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| 380 | self.density = float(self.density_ctl.GetValue()) |
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| 381 | else: |
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| 382 | flag = False |
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| 383 | msg += "Error for Density value :expect float" |
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| 384 | |
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| 385 | self.neutron_wavelength = self.neutron_wavelength_ctl.GetValue() |
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| 386 | self.xray_source_input = self.xray_source_input_ctl.GetValue() |
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| 387 | |
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| 388 | if str(self.neutron_wavelength).lstrip().rstrip() == "": |
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| 389 | self.neutron_wavelength = WAVELENGTH |
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| 390 | self.neutron_wavelength_ctl.SetValue(str(WAVELENGTH)) |
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| 391 | self.neutron_wavelength_ctl.SetBackgroundColour(wx.WHITE) |
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| 392 | self.neutron_wavelength_ctl.Refresh() |
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| 393 | msg += "Default value for wavelength is 6.0" |
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| 394 | else: |
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| 395 | if check_float(self.neutron_wavelength_ctl): |
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| 396 | self.neutron_wavelength = float(self.neutron_wavelength) |
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| 397 | else: |
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| 398 | flag = False |
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| 399 | msg += "Error for wavelength value :expect float" |
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| 400 | |
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| 401 | if str(self.xray_source_input).lstrip().rstrip() == "": |
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| 402 | self.xray_source_input = WAVELENGTH |
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| 403 | self.xray_source_input_ctl.SetValue(str(WAVELENGTH)) |
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| 404 | self.xray_source_input_ctl.SetBackgroundColour(wx.WHITE) |
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| 405 | self.xray_source_input_ctl.Refresh() |
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| 406 | msg += "Default value for wavelength is 6.0" |
|---|
| 407 | else: |
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| 408 | if (self.xray_source == '[A]') or (self.xray_source == '[keV]'): |
|---|
| 409 | if check_float(self.xray_source_input_ctl): |
|---|
| 410 | self.xray_source_input = float(self.xray_source_input) |
|---|
| 411 | else: |
|---|
| 412 | flag = False |
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| 413 | msg += "Error for wavelength value :expect float" |
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| 414 | elif (self.xray_source == 'Element'): |
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| 415 | try: |
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| 416 | import periodictable |
|---|
| 417 | exec("periodictable." + self.xray_source_input) |
|---|
| 418 | except AttributeError: |
|---|
| 419 | flag = False |
|---|
| 420 | msg += "X-ray element supplied isn't in the database" |
|---|
| 421 | |
|---|
| 422 | |
|---|
| 423 | |
|---|
| 424 | self.compound = self.compound_ctl.GetValue().lstrip().rstrip() |
|---|
| 425 | if self.compound != "": |
|---|
| 426 | try : |
|---|
| 427 | formula(self.compound) |
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| 428 | self.compound_ctl.SetBackgroundColour(wx.WHITE) |
|---|
| 429 | self.compound_ctl.Refresh() |
|---|
| 430 | except: |
|---|
| 431 | self.compound_ctl.SetBackgroundColour("pink") |
|---|
| 432 | self.compound_ctl.Refresh() |
|---|
| 433 | flag = False |
|---|
| 434 | msg += "Enter correct formula" |
|---|
| 435 | else: |
|---|
| 436 | self.compound_ctl.SetBackgroundColour("pink") |
|---|
| 437 | self.compound_ctl.Refresh() |
|---|
| 438 | flag = False |
|---|
| 439 | msg += "Enter a formula" |
|---|
| 440 | return flag, msg |
|---|
| 441 | |
|---|
| 442 | def calculate_sld_helper(self, element, density, molecule_formula): |
|---|
| 443 | """ |
|---|
| 444 | Get an element and compute the corresponding SLD for a given formula |
|---|
| 445 | |
|---|
| 446 | :param element: elements a string of existing atom |
|---|
| 447 | |
|---|
| 448 | """ |
|---|
| 449 | element_formula = formula(str(element)) |
|---|
| 450 | if len(element_formula.atoms) != 1: |
|---|
| 451 | return |
|---|
| 452 | element = list(element_formula.atoms.keys())[0] |
|---|
| 453 | energy = xray_energy(element.K_alpha) |
|---|
| 454 | atom = molecule_formula.atoms |
|---|
| 455 | return xray_sld_from_atoms(atom, density=density, energy=energy) |
|---|
| 456 | |
|---|
| 457 | def calculateSld(self, event): |
|---|
| 458 | """ |
|---|
| 459 | Calculate the neutron scattering density length of a molecule |
|---|
| 460 | """ |
|---|
| 461 | self.clear_outputs() |
|---|
| 462 | try: |
|---|
| 463 | #Check validity user inputs |
|---|
| 464 | flag, msg = self.check_inputs() |
|---|
| 465 | if self.base is not None and msg.lstrip().rstrip() != "": |
|---|
| 466 | msg = "SLD Calculator: %s" % str(msg) |
|---|
| 467 | wx.PostEvent(self.base, StatusEvent(status=msg)) |
|---|
| 468 | if not flag: |
|---|
| 469 | return |
|---|
| 470 | #get ready to compute |
|---|
| 471 | self.sld_formula = formula(self.compound, |
|---|
| 472 | density=self.density) |
|---|
| 473 | (sld_real, sld_im, _), (_, absorp, incoh), \ |
|---|
| 474 | length = neutron_scattering(compound=self.compound, |
|---|
| 475 | density=self.density, |
|---|
| 476 | wavelength=self.neutron_wavelength) |
|---|
| 477 | if self.xray_source == "[A]": |
|---|
| 478 | energy = xray_energy(self.xray_source_input) |
|---|
| 479 | xray_real, xray_im = xray_sld_from_atoms(self.sld_formula.atoms, |
|---|
| 480 | density=self.density, |
|---|
| 481 | energy=energy) |
|---|
| 482 | elif self.xray_source == "[keV]": |
|---|
| 483 | xray_real, xray_im = xray_sld_from_atoms(self.sld_formula.atoms, |
|---|
| 484 | density=self.density, |
|---|
| 485 | energy=self.xray_source_input) |
|---|
| 486 | elif self.xray_source == "Element": |
|---|
| 487 | xray_real, xray_im = self.calculate_sld_helper(element=self.xray_source_input, |
|---|
| 488 | density=self.density, |
|---|
| 489 | molecule_formula=self.sld_formula) |
|---|
| 490 | # set neutron sld values |
|---|
| 491 | val = format_number(sld_real * _SCALE) |
|---|
| 492 | self.neutron_sld_real_ctl.SetValue(val) |
|---|
| 493 | val = format_number(math.fabs(sld_im) * _SCALE) |
|---|
| 494 | self.neutron_sld_im_ctl.SetValue(val) |
|---|
| 495 | # Compute the Cu SLD |
|---|
| 496 | self.xray_sld_real_ctl.SetValue(format_number(xray_real * _SCALE)) |
|---|
| 497 | val = format_number(math.fabs(xray_im) * _SCALE) |
|---|
| 498 | self.xray_sld_im_ctl.SetValue(val) |
|---|
| 499 | # set incoherence and absorption |
|---|
| 500 | self.neutron_inc_ctl.SetValue(format_number(incoh)) |
|---|
| 501 | self.neutron_abs_ctl.SetValue(format_number(absorp)) |
|---|
| 502 | # Neutron length |
|---|
| 503 | self.neutron_length_ctl.SetValue(format_number(length)) |
|---|
| 504 | # display wavelength |
|---|
| 505 | #self.wavelength_ctl.SetValue(str(self.wavelength)) |
|---|
| 506 | #self.wavelength_ctl.SetValue(str(self.wavelength)) |
|---|
| 507 | except: |
|---|
| 508 | if self.base is not None: |
|---|
| 509 | msg = "SLD Calculator: %s" % (sys.exc_info()[1]) |
|---|
| 510 | wx.PostEvent(self.base, StatusEvent(status=msg)) |
|---|
| 511 | if event is not None: |
|---|
| 512 | event.Skip() |
|---|
| 513 | |
|---|
| 514 | def clear_outputs(self): |
|---|
| 515 | """ |
|---|
| 516 | Clear the outputs textctrl |
|---|
| 517 | """ |
|---|
| 518 | self.neutron_sld_real_ctl.SetValue("") |
|---|
| 519 | self.neutron_sld_im_ctl.SetValue("") |
|---|
| 520 | self.xray_sld_real_ctl.SetValue("") |
|---|
| 521 | self.xray_sld_im_ctl.SetValue("") |
|---|
| 522 | self.neutron_abs_ctl.SetValue("") |
|---|
| 523 | self.neutron_inc_ctl.SetValue("") |
|---|
| 524 | self.neutron_length_ctl.SetValue("") |
|---|
| 525 | |
|---|
| 526 | |
|---|
| 527 | class SldWindow(widget.CHILD_FRAME): |
|---|
| 528 | """ |
|---|
| 529 | """ |
|---|
| 530 | def __init__(self, parent=None, title="SLD Calculator", |
|---|
| 531 | base=None, manager=None, |
|---|
| 532 | size=(PANEL_SIZE, PANEL_SIZE), *args, **kwds): |
|---|
| 533 | """ |
|---|
| 534 | """ |
|---|
| 535 | kwds['title'] = title |
|---|
| 536 | kwds['size'] = size |
|---|
| 537 | widget.CHILD_FRAME.__init__(self, parent, *args, **kwds) |
|---|
| 538 | """ |
|---|
| 539 | """ |
|---|
| 540 | self.parent = parent |
|---|
| 541 | self.base = base |
|---|
| 542 | self.manager = manager |
|---|
| 543 | self.panel = SldPanel(self, base=base) |
|---|
| 544 | self.Bind(wx.EVT_CLOSE, self.on_close) |
|---|
| 545 | self.SetPosition((wx.LEFT, PANEL_TOP)) |
|---|
| 546 | self.Show(True) |
|---|
| 547 | |
|---|
| 548 | def on_close(self, event): |
|---|
| 549 | """ |
|---|
| 550 | On close event |
|---|
| 551 | """ |
|---|
| 552 | if self.manager is not None: |
|---|
| 553 | self.manager.sld_frame = None |
|---|
| 554 | self.Destroy() |
|---|
| 555 | |
|---|
| 556 | |
|---|
| 557 | class ViewApp(wx.App): |
|---|
| 558 | """ |
|---|
| 559 | """ |
|---|
| 560 | def OnInit(self): |
|---|
| 561 | """ |
|---|
| 562 | """ |
|---|
| 563 | widget.CHILD_FRAME = wx.Frame |
|---|
| 564 | frame = SldWindow(None, title='SLD Calculator') |
|---|
| 565 | frame.Show(True) |
|---|
| 566 | self.SetTopWindow(frame) |
|---|
| 567 | return True |
|---|
| 568 | |
|---|
| 569 | |
|---|
| 570 | if __name__ == "__main__": |
|---|
| 571 | app = ViewApp(0) |
|---|
| 572 | app.MainLoop() |
|---|
