[4faf4ba] | 1 | """ |
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[1d67243] | 2 | This module provide GUI for the neutron scattering length density calculator |
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[4faf4ba] | 3 | @author: Gervaise B. Alina |
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| 4 | """ |
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| 5 | |
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[785c8233] | 6 | import wx |
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[4faf4ba] | 7 | import sys |
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| 8 | |
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| 9 | from sans.guiframe.utils import format_number, check_float |
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| 10 | from sans.guicomm.events import StatusEvent |
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[1d67243] | 11 | from sldCalculator import SldCalculator |
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[4faf4ba] | 12 | |
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[785c8233] | 13 | _BOX_WIDTH = 76 |
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| 14 | _STATICBOX_WIDTH = 350 |
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[4faf4ba] | 15 | _SCALE = 1e-6 |
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[785c8233] | 16 | |
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[c99a6c5] | 17 | #SLD panel size |
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[6e9976b] | 18 | if sys.platform.count("darwin")==0: |
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[c99a6c5] | 19 | _STATICBOX_WIDTH = 350 |
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| 20 | PANEL_SIZE = 400 |
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[f1aa385] | 21 | FONT_VARIANT = 0 |
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[c99a6c5] | 22 | else: |
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| 23 | _STATICBOX_WIDTH = 380 |
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| 24 | PANEL_SIZE = 430 |
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[f1aa385] | 25 | FONT_VARIANT = 1 |
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| 26 | |
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[785c8233] | 27 | class SldPanel(wx.Panel): |
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[4faf4ba] | 28 | """ |
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| 29 | Provides the SLD calculator GUI. |
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| 30 | """ |
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| 31 | def __init__(self, parent,base=None, id = -1): |
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[785c8233] | 32 | wx.Panel.__init__(self, parent, id = id) |
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[f1aa385] | 33 | #Font size |
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| 34 | self.SetWindowVariant(variant=FONT_VARIANT) |
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| 35 | |
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[4faf4ba] | 36 | # Object that receive status event |
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| 37 | self.base= base |
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[1d67243] | 38 | self.calculator = SldCalculator() |
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| 39 | self.wavelength = self.calculator.wavelength |
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| 40 | |
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[785c8233] | 41 | self._do_layout() |
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| 42 | self.SetAutoLayout(True) |
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| 43 | self.Layout() |
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| 44 | |
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| 45 | |
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| 46 | def _do_layout(self): |
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| 47 | """ |
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| 48 | Draw window content |
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| 49 | """ |
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[c99a6c5] | 50 | unit_a = '[A]' |
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| 51 | unit_density = '[g/cm^(3)]' |
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| 52 | unit_sld= '[1/A^(2)]' |
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| 53 | unit_cm1='[1/cm]' |
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| 54 | unit_cm='[cm]' |
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[785c8233] | 55 | sizer_input = wx.GridBagSizer(5,5) |
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| 56 | sizer_output = wx.GridBagSizer(5,5) |
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| 57 | sizer_button = wx.BoxSizer(wx.HORIZONTAL) |
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| 58 | sizer1 = wx.BoxSizer(wx.HORIZONTAL) |
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| 59 | sizer2 = wx.BoxSizer(wx.HORIZONTAL) |
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| 60 | sizer3 = wx.BoxSizer(wx.HORIZONTAL) |
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| 61 | #---------inputs---------------- |
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| 62 | inputbox = wx.StaticBox(self, -1, "Input") |
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| 63 | boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL) |
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| 64 | boxsizer1.SetMinSize((_STATICBOX_WIDTH,-1)) |
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| 65 | |
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[c99a6c5] | 66 | compound_txt = wx.StaticText(self, -1, 'Compound ') |
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[785c8233] | 67 | self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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[c99a6c5] | 68 | density_txt = wx.StaticText(self, -1, 'Density ') |
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[785c8233] | 69 | self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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[c99a6c5] | 70 | unit_density_txt = wx.StaticText(self, -1, unit_density) |
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| 71 | wavelength_txt = wx.StaticText(self, -1, 'Wavelength ') |
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[785c8233] | 72 | self.wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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[1d67243] | 73 | self.wavelength_ctl.SetValue(str(self.wavelength)) |
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[c99a6c5] | 74 | unit_a_txt = wx.StaticText(self, -1, unit_a) |
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[785c8233] | 75 | iy = 0 |
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| 76 | ix = 0 |
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| 77 | sizer_input.Add(compound_txt,(iy, ix),(1,1),\ |
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| 78 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 79 | ix +=1 |
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| 80 | sizer_input.Add(self.compound_ctl,(iy, ix),(1,1),\ |
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| 81 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 82 | iy += 1 |
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| 83 | ix = 0 |
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| 84 | sizer_input.Add(density_txt,(iy, ix),(1,1),\ |
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| 85 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 86 | ix +=1 |
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| 87 | sizer_input.Add(self.density_ctl,(iy, ix),(1,1),\ |
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| 88 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[c99a6c5] | 89 | ix +=1 |
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| 90 | sizer_input.Add(unit_density_txt,(iy, ix),(1,1),\ |
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| 91 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[785c8233] | 92 | iy += 1 |
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| 93 | ix = 0 |
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| 94 | sizer_input.Add(wavelength_txt,(iy, ix),(1,1),\ |
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| 95 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 96 | ix +=1 |
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| 97 | sizer_input.Add(self.wavelength_ctl,(iy, ix),(1,1),\ |
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| 98 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[c99a6c5] | 99 | ix +=1 |
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| 100 | sizer_input.Add(unit_a_txt,(iy, ix),(1,1),\ |
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| 101 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[785c8233] | 102 | boxsizer1.Add( sizer_input ) |
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| 103 | sizer1.Add(boxsizer1,0, wx.EXPAND | wx.ALL, 10) |
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| 104 | #---------Outputs sizer-------- |
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| 105 | outputbox = wx.StaticBox(self, -1, "Output") |
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| 106 | boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL) |
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| 107 | boxsizer2.SetMinSize((_STATICBOX_WIDTH,-1)) |
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| 108 | |
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| 109 | i_complex= '+ i' |
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| 110 | neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD') |
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| 111 | self.neutron_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 112 | self.neutron_sld_reel_ctl.SetEditable(False) |
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| 113 | self.neutron_sld_reel_ctl.SetToolTipString("Neutron SLD reel.") |
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| 114 | self.neutron_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 115 | self.neutron_sld_im_ctl.SetEditable(False) |
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| 116 | self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary.") |
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[c99a6c5] | 117 | neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
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[785c8233] | 118 | |
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| 119 | cu_ka_sld_txt = wx.StaticText(self, -1, 'Cu Ka SLD') |
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| 120 | self.cu_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 121 | self.cu_ka_sld_reel_ctl.SetEditable(False) |
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| 122 | self.cu_ka_sld_reel_ctl.SetToolTipString("Cu Ka SLD reel.") |
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| 123 | self.cu_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 124 | self.cu_ka_sld_im_ctl.SetEditable(False) |
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| 125 | self.cu_ka_sld_im_ctl.SetToolTipString("Cu Ka SLD imaginary.") |
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[c99a6c5] | 126 | cu_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
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[785c8233] | 127 | |
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| 128 | mo_ka_sld_txt = wx.StaticText(self, -1, 'Mo Ka SLD') |
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| 129 | self.mo_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 130 | self.mo_ka_sld_reel_ctl.SetEditable(False) |
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| 131 | self.mo_ka_sld_reel_ctl.SetToolTipString("Mo Ka SLD reel.") |
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| 132 | self.mo_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 133 | self.mo_ka_sld_im_ctl.SetEditable(False) |
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| 134 | self.mo_ka_sld_im_ctl.SetToolTipString("Mo Ka SLD reel.") |
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[c99a6c5] | 135 | mo_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) |
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[785c8233] | 136 | |
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| 137 | neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs') |
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| 138 | self.neutron_inc_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 139 | self.neutron_inc_ctl.SetEditable(False) |
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| 140 | self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs") |
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[4faf4ba] | 141 | neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1) |
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[785c8233] | 142 | |
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| 143 | neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs') |
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| 144 | self.neutron_abs_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 145 | self.neutron_abs_ctl.SetEditable(False) |
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| 146 | self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs") |
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[4faf4ba] | 147 | neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1) |
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[785c8233] | 148 | |
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| 149 | neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length') |
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| 150 | self.neutron_length_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) |
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| 151 | self.neutron_length_ctl.SetEditable(False) |
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| 152 | self.neutron_length_ctl.SetToolTipString("Neutron 1/e length") |
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[4faf4ba] | 153 | neutron_length_units_txt = wx.StaticText(self, -1, unit_cm) |
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[785c8233] | 154 | iy = 0 |
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| 155 | ix = 0 |
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| 156 | sizer_output.Add(neutron_sld_txt,(iy, ix),(1,1), |
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| 157 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 158 | ix +=1 |
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| 159 | sizer_output.Add(self.neutron_sld_reel_ctl,(iy, ix),(1,1), |
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| 160 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 161 | ix +=1 |
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| 162 | sizer_output.Add(wx.StaticText(self, -1, i_complex) |
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| 163 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 164 | ix +=1 |
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| 165 | sizer_output.Add(self.neutron_sld_im_ctl |
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| 166 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 167 | ix +=1 |
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| 168 | sizer_output.Add(neutron_sld_units_txt |
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| 169 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 170 | iy += 1 |
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| 171 | ix = 0 |
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| 172 | sizer_output.Add(cu_ka_sld_txt,(iy, ix),(1,1), |
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| 173 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 174 | ix +=1 |
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| 175 | sizer_output.Add(self.cu_ka_sld_reel_ctl,(iy, ix),(1,1), |
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| 176 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 177 | ix +=1 |
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| 178 | sizer_output.Add(wx.StaticText(self, -1, i_complex) |
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| 179 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 180 | ix +=1 |
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| 181 | sizer_output.Add(self.cu_ka_sld_im_ctl |
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| 182 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 183 | ix +=1 |
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| 184 | sizer_output.Add(cu_ka_sld_units_txt |
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| 185 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 186 | iy += 1 |
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| 187 | ix = 0 |
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| 188 | sizer_output.Add(mo_ka_sld_txt,(iy, ix),(1,1), |
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| 189 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 190 | ix +=1 |
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| 191 | sizer_output.Add(self.mo_ka_sld_reel_ctl,(iy, ix),(1,1), |
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| 192 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 193 | ix +=1 |
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| 194 | sizer_output.Add(wx.StaticText(self, -1, i_complex) |
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| 195 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 196 | ix +=1 |
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| 197 | sizer_output.Add(self.mo_ka_sld_im_ctl |
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| 198 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 199 | ix +=1 |
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| 200 | sizer_output.Add(mo_ka_sld_units_txt |
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| 201 | ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 202 | iy += 1 |
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| 203 | ix = 0 |
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| 204 | sizer_output.Add(neutron_inc_txt,(iy, ix),(1,1), |
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| 205 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 206 | ix +=1 |
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| 207 | sizer_output.Add(self.neutron_inc_ctl,(iy, ix),(1,1), |
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| 208 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[4faf4ba] | 209 | ix +=2 |
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| 210 | sizer_output.Add(neutron_inc_units_txt,(iy, ix),(1,1), |
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| 211 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[785c8233] | 212 | iy += 1 |
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| 213 | ix = 0 |
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| 214 | sizer_output.Add(neutron_abs_txt,(iy, ix),(1,1), |
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| 215 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 216 | ix +=1 |
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| 217 | sizer_output.Add(self.neutron_abs_ctl,(iy, ix),(1,1), |
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| 218 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[4faf4ba] | 219 | ix +=2 |
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| 220 | sizer_output.Add(neutron_abs_units_txt,(iy, ix),(1,1), |
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| 221 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[785c8233] | 222 | iy += 1 |
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| 223 | ix = 0 |
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| 224 | sizer_output.Add(neutron_length_txt,(iy, ix),(1,1), |
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| 225 | wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) |
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| 226 | ix +=1 |
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| 227 | sizer_output.Add(self.neutron_length_ctl,(iy, ix),(1,1), |
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[4faf4ba] | 228 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 229 | ix +=2 |
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| 230 | sizer_output.Add(neutron_length_units_txt,(iy, ix),(1,1), |
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| 231 | wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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[785c8233] | 232 | boxsizer2.Add( sizer_output ) |
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| 233 | sizer2.Add(boxsizer2,0, wx.EXPAND | wx.ALL, 10) |
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| 234 | #-----Button sizer------------ |
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| 235 | id = wx.NewId() |
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[4faf4ba] | 236 | button_help = wx.Button(self, id, "Help") |
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| 237 | button_help.SetToolTipString("Help SlD calculations and formula.") |
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| 238 | self.Bind(wx.EVT_BUTTON, self.onHelp, id = id) |
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| 239 | |
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| 240 | id = wx.NewId() |
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[785c8233] | 241 | button_calculate = wx.Button(self, id, "Calculate") |
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| 242 | button_calculate.SetToolTipString("Calculate SlD of neutrons.") |
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[4faf4ba] | 243 | self.Bind(wx.EVT_BUTTON, self.calculateSld, id = id) |
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| 244 | |
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| 245 | sizer_button.Add((200, 20), 1, wx.EXPAND|wx.ADJUST_MINSIZE, 0) |
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| 246 | sizer_button.Add(button_help, 0, wx.RIGHT|wx.ADJUST_MINSIZE,10) |
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| 247 | sizer_button.Add(button_calculate, 0, wx.RIGHT|wx.ADJUST_MINSIZE,20) |
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[785c8233] | 248 | sizer3.Add(sizer_button) |
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| 249 | #---------layout---------------- |
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| 250 | vbox = wx.BoxSizer(wx.VERTICAL) |
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| 251 | vbox.Add(sizer1) |
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| 252 | vbox.Add(sizer2) |
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| 253 | vbox.Add(sizer3) |
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| 254 | vbox.Fit(self) |
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| 255 | self.SetSizer(vbox) |
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| 256 | |
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[1d67243] | 257 | |
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[4faf4ba] | 258 | def check_inputs(self): |
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| 259 | """Check validity user inputs""" |
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| 260 | flag= True |
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| 261 | |
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| 262 | if check_float(self.density_ctl): |
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| 263 | self.density = float(self.density_ctl.GetValue()) |
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| 264 | else: |
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| 265 | flag=False |
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| 266 | raise ValueError,"Error for Density value :expect float" |
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| 267 | |
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| 268 | self.wavelength= self.wavelength_ctl.GetValue() |
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| 269 | if self.wavelength.lstrip().rstrip()=="": |
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[1d67243] | 270 | self.wavelength = self.calculator.wavelength |
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[4faf4ba] | 271 | else: |
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| 272 | if check_float(self.wavelength_ctl): |
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| 273 | self.wavelength= float(self.wavelength) |
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| 274 | else: |
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| 275 | flag = False |
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| 276 | raise ValueError,"Error for wavelenth value :expect float" |
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| 277 | |
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| 278 | self.formulata_text= self.compound_ctl.GetValue().lstrip().rstrip() |
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| 279 | if self.formulata_text!="": |
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| 280 | self.compound_ctl.SetBackgroundColour(wx.WHITE) |
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| 281 | self.compound_ctl.Refresh() |
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| 282 | else: |
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| 283 | self.compound_ctl.SetBackgroundColour("pink") |
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| 284 | self.compound_ctl.Refresh() |
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| 285 | flag=False |
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| 286 | raise ValueError, "Enter a formula" |
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| 287 | return flag |
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| 288 | |
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[1d67243] | 289 | |
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[4faf4ba] | 290 | def onHelp(self, event): |
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| 291 | """ |
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| 292 | provide more hint on the SLD calculator |
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| 293 | """ |
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| 294 | from helpPanel import HelpWindow |
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| 295 | frame = HelpWindow(None, -1, pageToOpen="doc/sld_calculator_help.html") |
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| 296 | frame.Show(True) |
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| 297 | name = "SLD_calculator" |
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| 298 | if frame.rhelp.HasAnchor(name): |
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| 299 | frame.rhelp.ScrollToAnchor(name) |
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| 300 | else: |
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| 301 | msg= "Cannot find SLD Calculator description " |
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| 302 | msg +="Please.Search in the Help window" |
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| 303 | wx.PostEvent(self.base, StatusEvent(status = msg )) |
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| 304 | |
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| 305 | |
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| 306 | def calculateSld(self, event): |
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| 307 | """ |
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| 308 | Calculate the neutron scattering density length of a molecule |
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| 309 | """ |
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| 310 | try: |
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| 311 | #Check validity user inputs |
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| 312 | if self.check_inputs(): |
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| 313 | #get ready to compute |
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| 314 | try: |
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[1d67243] | 315 | self.calculator.setValue(self.formulata_text,self.density,self.wavelength) |
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[4faf4ba] | 316 | except: |
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| 317 | if self.base !=None: |
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| 318 | msg= "SLD Calculator: %s" % (sys.exc_value) |
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| 319 | wx.PostEvent(self.base, StatusEvent(status= msg )) |
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| 320 | else: |
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| 321 | raise |
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| 322 | return |
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[1d67243] | 323 | |
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[4faf4ba] | 324 | # Compute the Cu SLD |
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[1d67243] | 325 | Cu_reel, Cu_im = self.calculator.calculateXRaySld( "Cu") |
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[4faf4ba] | 326 | self.cu_ka_sld_reel_ctl.SetValue(format_number(Cu_reel*_SCALE)) |
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| 327 | self.cu_ka_sld_im_ctl.SetValue(format_number(Cu_im*_SCALE)) |
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[1d67243] | 328 | |
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[4faf4ba] | 329 | # Compute the Mo SLD |
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[1d67243] | 330 | Mo_reel, Mo_im = self.calculator.calculateXRaySld( "Mo") |
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[4faf4ba] | 331 | self.mo_ka_sld_reel_ctl.SetValue(format_number(Mo_reel*_SCALE)) |
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| 332 | self.mo_ka_sld_im_ctl.SetValue(format_number(Mo_im*_SCALE)) |
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| 333 | |
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[1d67243] | 334 | coh,absorp,inc= self.calculator.calculateNSld() |
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[6c5239c] | 335 | im = self.calculator.calculateAbsorptionIm() |
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| 336 | length = self.calculator.calculateLength() |
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[1d67243] | 337 | # Neutron SLD |
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[4faf4ba] | 338 | self.neutron_sld_reel_ctl.SetValue(format_number(coh*_SCALE)) |
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| 339 | self.neutron_sld_im_ctl.SetValue(format_number(im*_SCALE)) |
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| 340 | self.neutron_inc_ctl.SetValue(format_number(inc )) |
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| 341 | self.neutron_abs_ctl.SetValue(format_number(absorp)) |
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[1d67243] | 342 | # Neutron length |
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[4faf4ba] | 343 | self.neutron_length_ctl.SetValue(format_number(length)) |
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[1d67243] | 344 | # display wavelength |
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| 345 | self.wavelength_ctl.SetValue(str(self.wavelength)) |
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[4faf4ba] | 346 | except: |
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| 347 | if self.base !=None: |
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| 348 | msg= "SLD Calculator: %s" % (sys.exc_value) |
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| 349 | wx.PostEvent(self.base, StatusEvent(status= msg )) |
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| 350 | else: |
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| 351 | raise |
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| 352 | return |
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| 353 | |
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[1d67243] | 354 | |
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[4faf4ba] | 355 | |
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[1d67243] | 356 | |
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[4faf4ba] | 357 | |
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| 358 | |
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| 359 | |
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[785c8233] | 360 | |
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[4faf4ba] | 361 | |
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[785c8233] | 362 | class SldWindow(wx.Frame): |
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[4faf4ba] | 363 | def __init__(self, parent=None, id=1, title="SLD Calculator",base=None): |
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[c99a6c5] | 364 | wx.Frame.__init__(self, parent, id, title, size=( PANEL_SIZE, PANEL_SIZE)) |
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[785c8233] | 365 | |
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[4faf4ba] | 366 | self.panel = SldPanel(self, base=base) |
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[785c8233] | 367 | self.Centre() |
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| 368 | self.Show(True) |
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| 369 | |
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| 370 | class ViewApp(wx.App): |
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| 371 | def OnInit(self): |
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| 372 | frame = SldWindow(None, -1, 'SLD Calculator') |
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| 373 | frame.Show(True) |
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| 374 | self.SetTopWindow(frame) |
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| 375 | |
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| 376 | return True |
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| 377 | |
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| 378 | |
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| 379 | if __name__ == "__main__": |
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| 380 | app = ViewApp(0) |
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| 381 | app.MainLoop() |
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