class NewPDB(wx.Dialog):
def __init__(self, parent, id, title):
wx.Dialog.__init__(self, parent, id, title)#, size=(330,340))
self._input_sizer = wx.FlexGridSizer(cols=2, rows=0, hgap=5, vgap=5)
self._browse = FileBrowser(self, '*.pdb', 'Select a PDB File')
self._input_sizer.Add(wx.StaticText(self, -1, 'PDB File'), 0, wx.EXPAND|wx.TOP|wx.LEFT, 5)
self._input_sizer.Add(self._browse.sizer())
self._buttons = wx.BoxSizer(wx.HORIZONTAL)
self._buttons.Add(wx.Button(self, 0, 'Import'), 1, wx.EXPAND|wx.ALL, 5)
self._buttons.Add(wx.Button(self, 1, 'Cancel'), 1, wx.EXPAND|wx.ALL, 5)
self._input_sizer.Add((10,10), 1, wx.EXPAND)
self._input_sizer.Add(self._buttons, 1, wx.EXPAND)
self.Bind(wx.EVT_BUTTON, self._import, id=0)
self.Bind(wx.EVT_BUTTON, self._close, id=1)
self.main = wx.BoxSizer(wx.VERTICAL)
self.main.Add(self._input_sizer, 0, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.main)
self.Fit()
def _close(self, event):
self.EndModal(0)
def _import(self, event):
self.EndModal(1)
def get_file(self):
return self._browse.file()
class NewCIF(wx.Dialog):
def __init__(self, parent, id, title):
wx.Dialog.__init__(self, parent, id, title)#, size=(330,340))
self._browse = FileBrowser(self, 'CIF File (*.cif)|*.cif|MTZ File (*.mtz)|*.mtz', 'Select a reflection file', callback=self._refresh)
self._input_sizer = wx.FlexGridSizer(cols=2, rows=0, hgap=5, vgap=5)
self._inputs = [
wx.StaticText(self, -1, 'Reflection'),
self._browse.sizer(),
wx.StaticText(self, -1, 'F, SigF'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY),
wx.StaticText(self, -1, 'FreeR'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY),
]
for i in range(len(self._inputs)):
self._input_sizer.Add(self._inputs[i], 0, wx.EXPAND)
self._buttons = wx.BoxSizer(wx.HORIZONTAL)
self._buttons.Add(wx.Button(self, 0, 'Import'), 1, wx.EXPAND|wx.ALL, 5)
self._buttons.Add(wx.Button(self, 1, 'Cancel'), 1, wx.EXPAND|wx.ALL, 5)
self._input_sizer.Add((10,10), 1, wx.EXPAND)
self._input_sizer.Add(self._buttons, 1, wx.EXPAND)
self.Bind(wx.EVT_BUTTON, self._import, id=0)
self.Bind(wx.EVT_BUTTON, self._close, id=1)
self.sizer = wx.BoxSizer(wx.VERTICAL)
self.sizer.Add(self._input_sizer, 1, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.sizer)
self.Fit()
def _close(self, event):
self.EndModal(0)
def _import(self, event):
self.EndModal(1)
def get_values(self):
return self._browse.file(), self._inputs[3].GetValue(), self._inputs[5].GetValue()
def _refresh(self):
m = reflection_file_reader.any_reflection_file(self._browse.file())
self._inputs[3].Clear()
self._inputs[5].Clear()
for col in m.as_miller_arrays():
if col.is_xray_intensity_array() or col.is_xray_amplitude_array():
self._inputs[3].Append(col.info().label_string())
else:
self._inputs[5].Append(col.info().label_string())
def __init__(self, parent, id, title):
wx.Dialog.__init__(self, parent, id, title)#, size=(330,340))
self._browse = FileBrowser(self, 'CIF File (*.cif)|*.cif|MTZ File (*.mtz)|*.mtz', 'Select a reflection file', callback=self._refresh)
self._input_sizer = wx.FlexGridSizer(cols=2, rows=0, hgap=5, vgap=5)
self._inputs = [
wx.StaticText(self, -1, 'Reflection'),
self._browse.sizer(),
wx.StaticText(self, -1, 'F, SigF'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY),
wx.StaticText(self, -1, 'FreeR'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY),
]
for i in range(len(self._inputs)):
self._input_sizer.Add(self._inputs[i], 0, wx.EXPAND)
self._buttons = wx.BoxSizer(wx.HORIZONTAL)
self._buttons.Add(wx.Button(self, 0, 'Import'), 1, wx.EXPAND|wx.ALL, 5)
self._buttons.Add(wx.Button(self, 1, 'Cancel'), 1, wx.EXPAND|wx.ALL, 5)
self._input_sizer.Add((10,10), 1, wx.EXPAND)
self._input_sizer.Add(self._buttons, 1, wx.EXPAND)
self.Bind(wx.EVT_BUTTON, self._import, id=0)
self.Bind(wx.EVT_BUTTON, self._close, id=1)
self.sizer = wx.BoxSizer(wx.VERTICAL)
self.sizer.Add(self._input_sizer, 1, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.sizer)
self.Fit()
def __init__(self, parent, id, title):
wx.Dialog.__init__(self, parent, id, title)
self._root = None
self.input_sizer = wx.FlexGridSizer(cols=2, rows=0, vgap=5, hgap=5)
self.input_sizer.Add(wx.StaticText(self, -1, 'Title'), 0, wx.EXPAND|wx.ALL, 5)
self._title = wx.TextCtrl(self, -1, '')
self.input_sizer.Add(self._title, 0, wx.EXPAND|wx.ALL, 5)
self.input_sizer.Add(wx.StaticText(self, -1, 'Project Root'), 0, wx.EXPAND|wx.LEFT|wx.RIGHT, 5)
self._browser = FileBrowser(self, '', 'Select a Project Directory', dir=True)
self.input_sizer.Add(self._browser.sizer(), 1, wx.EXPAND|wx.LEFT|wx.RIGHT, 5)
self._buttons = wx.BoxSizer(wx.HORIZONTAL)
self._buttons.Add(wx.Button(self, 0, 'Create'), 1, wx.EXPAND|wx.ALL, 5)
self._buttons.Add(wx.Button(self, 1, 'Cancel'), 1, wx.EXPAND|wx.ALL, 5)
self.Bind(wx.EVT_BUTTON, self._create, id=0)
self.Bind(wx.EVT_BUTTON, self._cancel, id=1)
self.input_sizer.Add((10,10), 1, wx.EXPAND)
self.input_sizer.Add(self._buttons, 1, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.input_sizer)
self.Fit()
def __init__(self, parent, id, title, inputs, refls, in_files, ref_files, selected_refls=None, selected_struct=None, resh=None):
wx.Dialog.__init__(self, parent, id, title)
self._in_files = in_files
self._ref_files = ref_files
self._residue_list = []
if not selected_refls in refls:
selected_refls = None
if not selected_struct in inputs:
selected_struct = None
self.input_sizer = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
self.input_sizer.Add(wx.StaticText(self, -1, 'Title'))
self._title = wx.TextCtrl(self, -1, '', (30, 200))
self.input_sizer.Add(self._title, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Reflections'))
self._reflections = wx.ComboBox(self, -1, choices=refls, style=wx.CB_READONLY)
self._reflections.Bind(wx.EVT_COMBOBOX, self._set_res)
self._view_refs = metallicbutton.MetallicButton(self, 0, '', '', bitmaps.fetch_icon_bitmap('actions', 'viewmag', scale=(16,16)), size=(22, 20))
self.Bind(wx.EVT_BUTTON, self._view_file, self._view_refs)
self._refs_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._refs_sizer.Add(self._view_refs, 0, wx.EXPAND|wx.RIGHT, 5)
self._refs_sizer.Add(self._reflections, 1, wx.EXPAND)
self.input_sizer.Add(self._refs_sizer, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Structure'))
self._structure = wx.ComboBox(self, -1, choices=inputs, style=wx.CB_READONLY)
self._structure.Bind(wx.EVT_COMBOBOX, self._set_res)
self._view_struct = metallicbutton.MetallicButton(self, 1, '', '', bitmaps.fetch_icon_bitmap('actions', 'viewmag', scale=(16,16)), size=(22, 20))
self.Bind(wx.EVT_BUTTON, self._view_file, self._view_struct)
self._struct_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._struct_sizer.Add(self._view_struct, 0, wx.EXPAND|wx.RIGHT, 5)
self._struct_sizer.Add(self._structure, 1, wx.EXPAND)
self.input_sizer.Add(self._struct_sizer, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Type'))
self._refinement_type = wx.ComboBox(self, -1, REFINEMENT_TYPES[0], choices=REFINEMENT_TYPES, style=wx.CB_READONLY)
self._refinement_type.Bind(wx.EVT_COMBOBOX, self._set_type)
self.input_sizer.Add(self._refinement_type, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Target'))
self._target = wx.ComboBox(self, -1, REFINEMENT_TARGETS[0], choices=REFINEMENT_TARGETS, style=wx.CB_READONLY)
self._target.Bind(wx.EVT_COMBOBOX, self._set_target)
self.input_sizer.Add(self._target, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Cycles'))
self._cycles = wx.SpinCtrl(self, -1, value='10')
self.input_sizer.Add(self._cycles, 0)
self.input_sizer.Add(wx.StaticText(self, -1, 'Resolution'))
self._res_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._res_high = wx.TextCtrl(self, -1, '')
self._res_low = wx.TextCtrl(self, -1, '')
self._res_sizer.Add(self._res_high)
self._res_sizer.Add(self._res_low)
self.input_sizer.Add(self._res_sizer, 0)
self.input_sizer.Add(wx.StaticText(self, -1, 'Options'))
self._opt_sizer = wx.BoxSizer(wx.VERTICAL)
self._auto = wx.CheckBox(self, -1, 'Auto Refinement', (10, 10))
self._opt_sizer.Add(self._auto)
self._auto.Bind(wx.EVT_CHECKBOX, self._set_auto)
self._hydrogens = wx.CheckBox(self, -1, 'Add Hydrogens', (10, 10))
self._opt_sizer.Add(self._hydrogens)
self._anis = wx.CheckBox(self, -1, 'Anisotropic', (10, 10))
self._opt_sizer.Add(self._anis)
self._bloc = wx.CheckBox(self, -1, 'BLOC Refinement', (10, 10))
self._opt_sizer.Add(self._bloc)
self._rfree = wx.CheckBox(self, -1, 'Include Rfree Set', (10, 10))
self._opt_sizer.Add(self._rfree, 0)
self.input_sizer.Add(self._opt_sizer, 0, wx.EXPAND)
self._residues_title = wx.StaticText(self, -1, 'Unrestrained Residues')
self._residues_title.Wrap(100)
self.input_sizer.Add(self._residues_title)
self._residues = wx.ListBox(self, 26, wx.DefaultPosition, (40, 100), [], wx.LB_MULTIPLE)
self.input_sizer.Add(self._residues, 0, wx.EXPAND)
self._ur_title = wx.StaticText(self, -1, 'Un-/Restrained Cycles')
self._ur_title.Wrap(100)
self._ur_cycles = wx.SpinCtrl(self, -1, value='5')
self.input_sizer.Add(self._ur_title, 0, wx.EXPAND)
self.input_sizer.Add(self._ur_cycles, 0)
self._total_title = wx.StaticText(self, -1, 'Total Cycles')
self._total_cycles = wx.SpinCtrl(self, -1, value='1')
self.input_sizer.Add(self._total_title, 0, wx.EXPAND)
self.input_sizer.Add(self._total_cycles, 0)
self._custom_file = FileBrowser(self, 'Text File (*.txt)|*.txt', 'Select a text file containing custom shelx commands')
self._custom_text = wx.TextCtrl(self, -1, '', style=wx.TE_MULTILINE, size=(-1, 100))
self.input_sizer.Add(wx.StaticText(self, -1, 'Custom Commands'), 0, wx.EXPAND)
self.custom_sizer = wx.BoxSizer(wx.VERTICAL)
self.custom_sizer.Add(self._custom_file.sizer(), 0, wx.EXPAND)
self.custom_sizer.Add(self._custom_text, 0, wx.EXPAND)
self.input_sizer.Add(self.custom_sizer, 0, wx.EXPAND)
self._button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._startb = wx.Button(self, 0, 'Start')
self._startb.Bind(wx.EVT_BUTTON, self._start)
self._button_sizer.Add(self._startb, 1, wx.EXPAND|wx.ALL, 5)
self._cancel = wx.Button(self, 1, 'Cancel')
self._cancel.Bind(wx.EVT_BUTTON, self._close)
self._button_sizer.Add(self._cancel, 1, wx.EXPAND|wx.ALL, 5)
self.input_sizer.Add((10,10))
self.input_sizer.Add(self._button_sizer, 0, wx.EXPAND)
self.main_sizer = wx.BoxSizer(wx.VERTICAL)
self.main_sizer.Add(self.input_sizer, 0, wx.EXPAND|wx.ALL, 5)
#self.main_sizer.Add(self._button_sizer, 0, wx.EXPAND|wx.CENTER, 10)
self.SetSizer(self.main_sizer)
for c in [self._residues, self._residues_title, self._rfree, self._bloc, self._ur_title, self._ur_cycles, self._total_title, self._total_cycles]:
c.Hide()
self.Fit()
if selected_refls in refls or selected_struct in inputs:
if selected_refls in refls:
self._reflections.SetStringSelection(selected_refls)
if selected_struct in inputs:
self._structure.SetStringSelection(selected_struct)
else:
self._hydrogens.SetValue(0)
self._set_res('')
if resh is not None:
self._res_high.SetValue(str(resh))
class NewRefinement(wx.Dialog):
def __init__(self, parent, id, title, inputs, refls, in_files, ref_files, selected_refls=None, selected_struct=None, resh=None):
wx.Dialog.__init__(self, parent, id, title)
self._in_files = in_files
self._ref_files = ref_files
self._residue_list = []
if not selected_refls in refls:
selected_refls = None
if not selected_struct in inputs:
selected_struct = None
self.input_sizer = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
self.input_sizer.Add(wx.StaticText(self, -1, 'Title'))
self._title = wx.TextCtrl(self, -1, '', (30, 200))
self.input_sizer.Add(self._title, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Reflections'))
self._reflections = wx.ComboBox(self, -1, choices=refls, style=wx.CB_READONLY)
self._reflections.Bind(wx.EVT_COMBOBOX, self._set_res)
self._view_refs = metallicbutton.MetallicButton(self, 0, '', '', bitmaps.fetch_icon_bitmap('actions', 'viewmag', scale=(16,16)), size=(22, 20))
self.Bind(wx.EVT_BUTTON, self._view_file, self._view_refs)
self._refs_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._refs_sizer.Add(self._view_refs, 0, wx.EXPAND|wx.RIGHT, 5)
self._refs_sizer.Add(self._reflections, 1, wx.EXPAND)
self.input_sizer.Add(self._refs_sizer, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Structure'))
self._structure = wx.ComboBox(self, -1, choices=inputs, style=wx.CB_READONLY)
self._structure.Bind(wx.EVT_COMBOBOX, self._set_res)
self._view_struct = metallicbutton.MetallicButton(self, 1, '', '', bitmaps.fetch_icon_bitmap('actions', 'viewmag', scale=(16,16)), size=(22, 20))
self.Bind(wx.EVT_BUTTON, self._view_file, self._view_struct)
self._struct_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._struct_sizer.Add(self._view_struct, 0, wx.EXPAND|wx.RIGHT, 5)
self._struct_sizer.Add(self._structure, 1, wx.EXPAND)
self.input_sizer.Add(self._struct_sizer, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Type'))
self._refinement_type = wx.ComboBox(self, -1, REFINEMENT_TYPES[0], choices=REFINEMENT_TYPES, style=wx.CB_READONLY)
self._refinement_type.Bind(wx.EVT_COMBOBOX, self._set_type)
self.input_sizer.Add(self._refinement_type, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Target'))
self._target = wx.ComboBox(self, -1, REFINEMENT_TARGETS[0], choices=REFINEMENT_TARGETS, style=wx.CB_READONLY)
self._target.Bind(wx.EVT_COMBOBOX, self._set_target)
self.input_sizer.Add(self._target, 0, wx.EXPAND)
self.input_sizer.Add(wx.StaticText(self, -1, 'Cycles'))
self._cycles = wx.SpinCtrl(self, -1, value='10')
self.input_sizer.Add(self._cycles, 0)
self.input_sizer.Add(wx.StaticText(self, -1, 'Resolution'))
self._res_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._res_high = wx.TextCtrl(self, -1, '')
self._res_low = wx.TextCtrl(self, -1, '')
self._res_sizer.Add(self._res_high)
self._res_sizer.Add(self._res_low)
self.input_sizer.Add(self._res_sizer, 0)
self.input_sizer.Add(wx.StaticText(self, -1, 'Options'))
self._opt_sizer = wx.BoxSizer(wx.VERTICAL)
self._auto = wx.CheckBox(self, -1, 'Auto Refinement', (10, 10))
self._opt_sizer.Add(self._auto)
self._auto.Bind(wx.EVT_CHECKBOX, self._set_auto)
self._hydrogens = wx.CheckBox(self, -1, 'Add Hydrogens', (10, 10))
self._opt_sizer.Add(self._hydrogens)
self._anis = wx.CheckBox(self, -1, 'Anisotropic', (10, 10))
self._opt_sizer.Add(self._anis)
self._bloc = wx.CheckBox(self, -1, 'BLOC Refinement', (10, 10))
self._opt_sizer.Add(self._bloc)
self._rfree = wx.CheckBox(self, -1, 'Include Rfree Set', (10, 10))
self._opt_sizer.Add(self._rfree, 0)
self.input_sizer.Add(self._opt_sizer, 0, wx.EXPAND)
self._residues_title = wx.StaticText(self, -1, 'Unrestrained Residues')
self._residues_title.Wrap(100)
self.input_sizer.Add(self._residues_title)
self._residues = wx.ListBox(self, 26, wx.DefaultPosition, (40, 100), [], wx.LB_MULTIPLE)
self.input_sizer.Add(self._residues, 0, wx.EXPAND)
self._ur_title = wx.StaticText(self, -1, 'Un-/Restrained Cycles')
self._ur_title.Wrap(100)
self._ur_cycles = wx.SpinCtrl(self, -1, value='5')
self.input_sizer.Add(self._ur_title, 0, wx.EXPAND)
self.input_sizer.Add(self._ur_cycles, 0)
self._total_title = wx.StaticText(self, -1, 'Total Cycles')
self._total_cycles = wx.SpinCtrl(self, -1, value='1')
self.input_sizer.Add(self._total_title, 0, wx.EXPAND)
self.input_sizer.Add(self._total_cycles, 0)
self._custom_file = FileBrowser(self, 'Text File (*.txt)|*.txt', 'Select a text file containing custom shelx commands')
self._custom_text = wx.TextCtrl(self, -1, '', style=wx.TE_MULTILINE, size=(-1, 100))
self.input_sizer.Add(wx.StaticText(self, -1, 'Custom Commands'), 0, wx.EXPAND)
self.custom_sizer = wx.BoxSizer(wx.VERTICAL)
self.custom_sizer.Add(self._custom_file.sizer(), 0, wx.EXPAND)
self.custom_sizer.Add(self._custom_text, 0, wx.EXPAND)
self.input_sizer.Add(self.custom_sizer, 0, wx.EXPAND)
self._button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self._startb = wx.Button(self, 0, 'Start')
self._startb.Bind(wx.EVT_BUTTON, self._start)
self._button_sizer.Add(self._startb, 1, wx.EXPAND|wx.ALL, 5)
self._cancel = wx.Button(self, 1, 'Cancel')
self._cancel.Bind(wx.EVT_BUTTON, self._close)
self._button_sizer.Add(self._cancel, 1, wx.EXPAND|wx.ALL, 5)
self.input_sizer.Add((10,10))
self.input_sizer.Add(self._button_sizer, 0, wx.EXPAND)
self.main_sizer = wx.BoxSizer(wx.VERTICAL)
self.main_sizer.Add(self.input_sizer, 0, wx.EXPAND|wx.ALL, 5)
#self.main_sizer.Add(self._button_sizer, 0, wx.EXPAND|wx.CENTER, 10)
self.SetSizer(self.main_sizer)
for c in [self._residues, self._residues_title, self._rfree, self._bloc, self._ur_title, self._ur_cycles, self._total_title, self._total_cycles]:
c.Hide()
self.Fit()
if selected_refls in refls or selected_struct in inputs:
if selected_refls in refls:
self._reflections.SetStringSelection(selected_refls)
if selected_struct in inputs:
self._structure.SetStringSelection(selected_struct)
else:
self._hydrogens.SetValue(0)
self._set_res('')
if resh is not None:
self._res_high.SetValue(str(resh))
def _view_file(self, event):
file = self._in_files[self._structure.GetCurrentSelection()] if event.GetId() else self._ref_files[self._reflections.GetCurrentSelection()]
if os.path.exists(file):
cmd = 'open -a TextEdit'
subprocess.Popen(cmd.split() +[file])
def _set_auto(self, event):
v = self._auto.GetValue() == 1
self._ur_title.Show(v)
self._ur_cycles.Show(v)
self._total_title.Show(v)
self._total_cycles.Show(v)
self.Fit()
def _set_target(self, event):
if self._target.GetCurrentSelection() == CGLS:
self._bloc.Hide()
else:
self._bloc.Show()
self.main_sizer.Layout()
self.Fit()
def _set_type(self, event):
if self._refinement_type.GetCurrentSelection() == FULL_MATRIX:
self._cycles.SetValue(1)
#self._bloc.Show()
self._rfree.Show()
self._target.SetSelection(1)
self._target.Disable()
else:
self._cycles.SetValue(10)
self._target.SetSelection(0)
self._target.Enable()
#self._bloc.Hide()
self._rfree.Hide()
if self._refinement_type.GetCurrentSelection() == PART_UNRESTRAINED:
self._residues_title.Show()
self._residues.Show()
else:
self._residues_title.Hide()
self._residues.Hide()
self._set_target('')
self.main_sizer.Layout()
self.Fit()
def _set_res(self, event):
if len(self._ref_files) > 0 and len(self._in_files) > 0:
ref = self._ref_files[self._reflections.GetCurrentSelection()]
ins = self._in_files[self._structure.GetCurrentSelection()]
if os.path.exists(ref) and os.path.exists(ins):
hkl = hklf.reader(open(ref))
try:
ma = hkl.as_miller_arrays(crystal_symmetry=crystal_symmetry_from_ins.extract_from(ins))
except:
return
rr = ma[0].resolution_range()
self._res_high.SetValue(str(round(rr[1], 2)))
self._res_low.SetValue(str(round(rr[0], 2)))
ins_obj = Shelx(ins)
self._hydrogens.SetValue(ins_obj.has_hydrogen())
self._residues.Clear()
self._residue_list = []
for r in sorted(ins_obj.residue_list()):
if r not in (ShelxData._r + ['HOH', 'DOD', 'CL', 'MG']) or (r in ['ASP', 'GLU', 'HIS', 'ARG']):
self._residues.Append(r)
self._residue_list.append(r)
def _close(self, event):
self.EndModal(0)
def _start(self, event):
self.EndModal(1)
def get_values(self):
ty = self._refinement_type.GetCurrentSelection()
if ty == -1:
ty = 0
tg = self._target.GetCurrentSelection()
if tg == -1:
tg = 0
residues = []
selected = self._residues.GetSelections()
for s in selected:
residues.append(self._residue_list[s])
#title, refln, input, type, cycles, res, resl, residues
return self._title.GetValue(),self._reflections.GetCurrentSelection(),self._structure.GetCurrentSelection(),ty,self._cycles.GetValue(),float(self._res_high.GetValue()),float(self._res_low.GetValue()),{'residues': residues,'hydrogens': self._hydrogens.GetValue(),'bloc': self._bloc.GetValue(),'rfree': self._rfree.GetValue(), 'auto': self._auto.GetValue(), 'ur_cycles': self._ur_cycles.GetValue(), 'total_cycles': self._total_cycles.GetValue(), 'anis': self._anis.GetValue(), 'custom': self._custom_file.file(), 'custom_text': str(self._custom_text.GetValue()), 'target': tg}