root / ase / gui / setupwindow.py @ 13
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| 1 | 1 | tkerber | # encoding: utf-8
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| 2 | 1 | tkerber | """setupwindow.py - Window base class for setup modules.
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| 3 | 1 | tkerber | """
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| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | import gtk |
| 6 | 1 | tkerber | from ase.gui.widgets import pack, cancel_apply_ok, oops |
| 7 | 1 | tkerber | import ase |
| 8 | 1 | tkerber | |
| 9 | 1 | tkerber | class SetupWindow(gtk.Window): |
| 10 | 1 | tkerber | "Base class for ase.gui setup windows."
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| 11 | 1 | tkerber | # __init__ inherited from gtk.Window
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| 12 | 1 | tkerber | |
| 13 | 1 | tkerber | def packtext(self, vbox, text, label=None): |
| 14 | 1 | tkerber | "Pack an text frame into the window."
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| 15 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 16 | 1 | tkerber | txtframe = gtk.Frame(label) |
| 17 | 1 | tkerber | txtlbl = gtk.Label(text) |
| 18 | 1 | tkerber | txtframe.add(txtlbl) |
| 19 | 1 | tkerber | txtlbl.show() |
| 20 | 1 | tkerber | pack(vbox, txtframe) |
| 21 | 1 | tkerber | pack(vbox, gtk.Label(""))
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| 22 | 1 | tkerber | |
| 23 | 1 | tkerber | def update_element(self, *args): |
| 24 | 1 | tkerber | "Called when a new element may have been entered."
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| 25 | 1 | tkerber | # Assumes the element widget is self.element and that a label
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| 26 | 1 | tkerber | # to keep updated is self.elementinfo. The chemical symbol is
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| 27 | 1 | tkerber | # placed in self.legalelement - or None if the element is
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| 28 | 1 | tkerber | # invalid.
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| 29 | 1 | tkerber | elem = self.element.get_text()
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| 30 | 1 | tkerber | if not elem: |
| 31 | 1 | tkerber | self.invalid_element(" No element specified!") |
| 32 | 1 | tkerber | return False |
| 33 | 1 | tkerber | try:
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| 34 | 1 | tkerber | z = int(elem)
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| 35 | 1 | tkerber | except ValueError: |
| 36 | 1 | tkerber | # Probably a symbol
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| 37 | 1 | tkerber | try:
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| 38 | 1 | tkerber | z = ase.data.atomic_numbers[elem] |
| 39 | 1 | tkerber | except KeyError: |
| 40 | 1 | tkerber | self.invalid_element()
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| 41 | 1 | tkerber | return False |
| 42 | 1 | tkerber | try:
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| 43 | 1 | tkerber | symb = ase.data.chemical_symbols[z] |
| 44 | 1 | tkerber | except KeyError: |
| 45 | 1 | tkerber | self.invalid_element()
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| 46 | 1 | tkerber | return False |
| 47 | 1 | tkerber | name = ase.data.atomic_names[z] |
| 48 | 1 | tkerber | ref = ase.data.reference_states[z] |
| 49 | 1 | tkerber | if ref is None: |
| 50 | 1 | tkerber | struct = "No crystal structure data"
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| 51 | 1 | tkerber | else:
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| 52 | 1 | tkerber | struct = ref['symmetry'].lower()
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| 53 | 1 | tkerber | if struct == 'fcc' or struct == 'bcc': |
| 54 | 1 | tkerber | struct = "%s (a=%.3f Å)" % (struct, ref['a']) |
| 55 | 1 | tkerber | |
| 56 | 1 | tkerber | txt = " %s: %s, Z=%i, %s" % (name, symb, z, struct)
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| 57 | 1 | tkerber | self.elementinfo.set_text(txt)
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| 58 | 1 | tkerber | self.legal_element = symb
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| 59 | 1 | tkerber | return True |
| 60 | 1 | tkerber | |
| 61 | 1 | tkerber | def invalid_element(self, txt=" ERROR: Invalid element!"): |
| 62 | 1 | tkerber | self.legal_element = False |
| 63 | 1 | tkerber | self.elementinfo.set_text(txt)
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