def __init__(self, nb):
Tab.__init__(self, nb)
self.project_list = wx.ListCtrl(self, -1, style=wx.LC_REPORT, size=(700, 400))
self.project_list.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self._load_project)
self._il = wx.ImageList(16,16)
self._il.Add(bitmaps.fetch_icon_bitmap("actions", "agt_action_success", scale=(16,16)))
self.project_list.SetImageList(self._il, wx.IMAGE_LIST_SMALL)
titles = ['', 'Title', '# Jobs', 'Last Action']
sizes = [20,400, 100,140]
for i,t in enumerate(titles):
self.project_list.InsertColumn(i, t)
self.project_list.SetColumnWidth(i, sizes[i])
self.sidebar = wx.BoxSizer(wx.VERTICAL)
new = metallicbutton.MetallicButton(self, -1, 'New', '', bitmaps.fetch_icon_bitmap("actions", "folder_new"), size=(120,40))
delete = metallicbutton.MetallicButton(self, -1, 'Delete', '', bitmaps.fetch_icon_bitmap("actions", "fileclose"), size=(120,40))
load = metallicbutton.MetallicButton(self, -1, 'Load', '', bitmaps.fetch_icon_bitmap("actions", "folder"), size=(120,40))
self.Bind(wx.EVT_BUTTON, self._new_project, new)
self.Bind(wx.EVT_BUTTON, self._load_project, load)
self.Bind(wx.EVT_BUTTON, self._delete_project, delete)
self.sidebar.Add(new, 0, wx.EXPAND|wx.ALL, 5)
self.sidebar.Add(load, 0, wx.EXPAND|wx.ALL, 5)
self.sidebar.Add(delete, 0, wx.EXPAND|wx.ALL, 5)
self.sizer = wx.BoxSizer(wx.HORIZONTAL)
self.sizer.Add(self.project_list, 0, wx.EXPAND | wx.ALL, 5)
self.sizer.Add(self.sidebar, 0, wx.EXPAND | wx.ALL, 5)
self.SetSizer(self.sizer)
def __init__(self, nb):
Tab.__init__(self, nb)
Refinement.set_proot(self.s.proot)
# plot
self.dpi = 100
self.fig = Figure((5.0, 4.0), dpi=self.dpi)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.115,0.17,0.80,0.79])
[i.set_linewidth(0.5) for i in self.ax1.spines.itervalues()]
self.ax2 = self.ax1.twinx()
self.ax2.set_position([0.115,0.17,0.80,0.79])
self._clear_figure()
# stats
self.stats_sizer = wx.FlexGridSizer(cols=2, rows=9, hgap=5, vgap=5)
self._labels = [
wx.StaticText(self, -1, 'Title'),
wx.StaticText(self, -1, 'Status'),
wx.StaticText(self, -1, 'Cycle'),
wx.StaticText(self, -1, 'Resolution (A)'),
wx.StaticText(self, -1, 'R-work (%)'),
wx.StaticText(self, -1, 'R-free (%)'),
wx.StaticText(self, -1, '# of Reflections'),
wx.StaticText(self, -1, 'Parameters'),
wx.StaticText(self, -1, 'Data:Parameter')
]
self._labels[0].Wrap(200)
self._values = [ wx.StaticText(self, -1, '') for x in range(len(self._labels)) ]
rows = [1,2,3,4,6]
for i in range(len(self._labels)):
self.stats_sizer.Add(self._labels[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.stats_sizer.Add(self._values[i], 0, wx.EXPAND|wx.TOP, i in rows and 15 or 5)
self.vbox = wx.BoxSizer(wx.VERTICAL)
self.vbox.Add(self.stats_sizer, 0, wx.ALL, 10)
self.button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.vbox.Add(self.button_sizer, 0, wx.EXPAND|wx.CENTER, 10)
self.hbox = wx.BoxSizer(wx.HORIZONTAL)
self.hbox.Add(self.vbox, 1, wx.EXPAND|wx.ALL, 10)
self.hbox.Add(self.canvas, 4, wx.EXPAND|wx.ALL, 10)
self.SetSizer(self.hbox)
self.hbox.Fit(self)
self._refinement = None
def __init__(self, window):
self.databaseWindow = window
store = Gtk.TreeStore(str)
Tab.__init__(self, store)
renderer = Gtk.CellRendererText()
column = Gtk.TreeViewColumn("Name", renderer, text=0)
column.set_resizable(True)
column.set_expand(True)
self.tree.append_column(column)
def __init__(self, nb):
Tab.__init__(self, nb)
Holder.set_finished_callback(self._job_finished)
self._tabs = wx.aui.AuiNotebook(self, -1, size=(700,750))
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self._tabs, 1 , wx.EXPAND)
self.SetSizer(self.main)
self._auto_manager = AutoProcessManager()
AutoProcess.set_start_refinement(self.start_new_refinement)
self._running = 0
def __init__(self, nb):
Tab.__init__(self, nb)
#Process.set_finished_callback(self.refinement_finished)
self._tabs = wx.aui.AuiNotebook(self, -1, style=wx.NB_TOP, size=(850,750))
self._tab_list = []
self._stats = Process(self)
self._stats.set_finished_callback(self.refinement_finished)
self._tabs.AddPage(self._stats, 'Refinement')
self.sizer = wx.BoxSizer(wx.HORIZONTAL)
self.sizer.Add(self._tabs, 1, wx.EXPAND)
self.SetSizer(self.sizer)
def __init__(self, windowDatabase):
self.windowDatabase = windowDatabase
store = Gtk.ListStore(int, str, str)
Tab.__init__(self, store)
for i, value in enumerate(itemModel):
renderer = Gtk.CellRendererText()
if value != "ID":
renderer.set_property("editable", True)
renderer.connect("edited", self.editRenderer, value)
column = Gtk.TreeViewColumn(value, renderer, text=i)
column.set_resizable(True)
column.set_expand(True)
self.tree.append_column(column)
self.itemCapacities = list()
def __init__(self, nb):
Tab.__init__(self, nb)
self._tabs = wx.aui.AuiNotebook(self, -1, style=wx.NB_TOP, size=(850,750))
self.sheet1 = Projects(self._tabs)
self.sheet2 = Jobs(self._tabs)
self._tabs.AddPage(self.sheet1, "Projects")
self._tabs.AddPage(self.sheet2, "Job List")
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self._tabs, 1, wx.EXPAND)
self.SetSizer(self.main)
def __init__(self, nb):
Tab.__init__(self, nb)
self.job_list = wx.ListCtrl(self, -1, style=wx.LC_REPORT|wx.LC_SINGLE_SEL, size=(700, 400))
self.job_list.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self._load_job)
titles = ['ID', 'Date', 'Title', 'Type', 'Status', 'R']
sizes = [65,135,225,130,80,60]
for i,t in enumerate(titles):
self.job_list.InsertColumn(i, t, width=sizes[i])
new = metallicbutton.MetallicButton(self, -1, 'New', '', bitmaps.fetch_icon_bitmap("actions", "window_new"), size=(120,40))
load = metallicbutton.MetallicButton(self, -1, 'Load', '', bitmaps.fetch_icon_bitmap("actions", "fileopen"), size=(120,40))
delete = metallicbutton.MetallicButton(self, -1, 'Delete', '', bitmaps.fetch_icon_bitmap("actions", "fileclose"), size=(120,40))
sum = metallicbutton.MetallicButton(self, -1, 'Summary', '', bitmaps.fetch_icon_bitmap("actions", "info"), size=(120,40))
self.Bind(wx.EVT_BUTTON, self._new_job, new)
self.Bind(wx.EVT_BUTTON, self._load_job, load)
self.Bind(wx.EVT_BUTTON, self._delete_job, delete)
self.Bind(wx.EVT_BUTTON, self._show_summary, sum)
import_cif = metallicbutton.MetallicButton(self, -1, 'Import HKL', '', icons.hkl_file.GetBitmap(), size=(120,40))
import_pdb = metallicbutton.MetallicButton(self, -1, 'Import PDB', '', icons.pdb_file.GetBitmap(), size=(120,40))
rcsb_dl = metallicbutton.MetallicButton(self, -1, 'RCSB PDB', '', bitmaps.fetch_icon_bitmap("actions", "down"), size=(120,40))
self.Bind(wx.EVT_BUTTON, self._import_pbd, import_pdb)
self.Bind(wx.EVT_BUTTON, self._import_cif, import_cif)
self.Bind(wx.EVT_BUTTON, self._download_files, rcsb_dl)
self.sidebar = wx.BoxSizer(wx.VERTICAL)
self.sidebar.Add(new, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.Add(load, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.Add(sum, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.Add(delete, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.AddSpacer(20)
self.sidebar.Add(import_cif, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.Add(import_pdb, 0, wx.EXPAND | wx.ALL, 5)
self.sidebar.AddSpacer(10)
self.sidebar.Add(rcsb_dl, 0, wx.EXPAND | wx.ALL, 5)
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self.job_list, 0, wx.EXPAND|wx.ALL, 5)
self.main.Add(self.sidebar, 0, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.main)
def __init__(self, store):
Tab.__init__(self, store)
def __init__(self, nb):
Tab.__init__(self, nb)
self.fig = Figure((5.0, 4.0), dpi=100)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.1,0.1,0.85,0.86])
self.ax1.set_ylabel('sig(x)', fontsize=9)
self.ax1.set_xlabel('Resolution', fontsize=9)
self.ax1.tick_params(labelsize=8)
[i.set_linewidth(0.5) for i in self.ax1.spines.itervalues()]
self.side_sizer = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
self.side_sizer.Add(wx.StaticText(self, -1, 'Vm'), 0, wx.EXPAND)
self._mv = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._mv, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'Solvent'), 0, wx.EXPAND)
self._s = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._s, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'Resolution'), 0, wx.EXPAND)
self._dmin = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._dmin, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'Completeness'), 0, wx.EXPAND)
self._c = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._c, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'R Factor'), 0, wx.EXPAND)
self._r = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._r, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'R Free'), 0, wx.EXPAND)
self._rfree = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._rfree, 0, wx.EXPAND)
self.side_sizer.AddSpacer(20)
self.side_sizer.AddSpacer(20)
self.side_sizer.Add(wx.StaticText(self, -1, 'sig(x) R'), 0, wx.EXPAND)
self._sigxr = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._sigxr, 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'sig(x) Rfree'), 0, wx.EXPAND)
self._sigxrf = wx.StaticText(self, -1, '')
self.side_sizer.Add(self._sigxrf, 0, wx.EXPAND)
self.side_sizer.AddSpacer(20)
self.side_sizer.AddSpacer(20)
self.side_sizer.Add(wx.StaticText(self, -1, 'sig(x) - 3sig (ASP)'), 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, '0.024'), 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, 'sig(x) - 3sig (HIS)'), 0, wx.EXPAND)
self.side_sizer.Add(wx.StaticText(self, -1, ''), 0, wx.EXPAND)
self.sizer = wx.BoxSizer(wx.HORIZONTAL)
self.sizer.Add(self.side_sizer, 0, wx.EXPAND|wx.ALL, 10)
self.sizer.Add(self.canvas, 1, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.sizer)
def __init__(self, nb):
Tab.__init__(self, nb)
self.fig = Figure((5.0, 4.0), dpi=100)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.canvas.mpl_connect('button_press_event', self._on_click)
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.10,0.153,0.80,0.81])
#self.ax2 = self.ax1.twinx()
self.ax1.tick_params(labelsize=8)
#self.ax2.tick_params(labelsize=8)
self.hist_fig = Figure((2,1.5), dpi=100)
self.hist_fig.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.hist_canvas = FigCanvas(self, -1, self.hist_fig)
self.hist_ax1 = self.hist_fig.add_subplot(111)
self.shist_fig = Figure((2,1.5), dpi=100)
self.shist_fig.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.shist_canvas = FigCanvas(self, -1, self.shist_fig)
self.shist_ax1 = self.shist_fig.add_subplot(111)
self.refinements = wx.ListBox(self, 26, wx.DefaultPosition, (60, 100), [], wx.LB_MULTIPLE)
self.refinements.Bind(wx.EVT_LISTBOX, self._set_refinements)
self.res_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.res_sizer.Add(wx.StaticText(self, -1, 'Residue Type'), 0, wx.EXPAND)
self.res_type = wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY)
self.res_type.Bind(wx.EVT_COMBOBOX, self._set_residue_type)
self.res_sizer.Add(self.res_type, 0, wx.EXPAND)
self._flds = [ wx.StaticText(self, -1, '') for i in range(4) ]
self.avg_info = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
self.avg_info.Add(wx.StaticText(self, -1, 'Average Std Dev'), 0, wx.EXPAND)
self.avg_info.Add(self._flds[0], 0, wx.EXPAND)
#self.avg_info.Add(wx.StaticText(self, -1, 'Number of Vals'), wx.EXPAND|wx.ALL, 5)
#self.avg_info.Add(self._flds[1], wx.EXPAND|wx.ALL, 5)
self.res_info = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
self.res_info.Add(wx.StaticText(self, -1, 'Average Values'), 0, wx.EXPAND)
self.res_info.Add(self._flds[1], 0, wx.EXPAND)
self.res_info.Add(wx.StaticText(self, -1, 'Standard Dev'), 0, wx.EXPAND)
self.res_info.Add(self._flds[2], 0, wx.EXPAND)
#self.res_info.Add(wx.StaticText(self, -1, 'Number of Vals'), wx.EXPAND|wx.ALL, 5)
#self.res_info.Add(self._flds[3], wx.EXPAND|wx.ALL, 5)
self.side_sizer = wx.BoxSizer(wx.VERTICAL)
self.side_sizer.Add(wx.StaticText(self, -1, 'Refinements'), 0, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.refinements, 0, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.res_sizer, 0, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.avg_info, 0, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.shist_canvas, 1, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.res_info, 0, wx.EXPAND|wx.LEFT, 5)
self.side_sizer.Add(self.hist_canvas, 1, wx.EXPAND|wx.LEFT, 5)
self.sizer = wx.BoxSizer(wx.HORIZONTAL)
self.sizer.Add(self.side_sizer, 0, wx.EXPAND|wx.ALL, 5)
self.sizer.Add(self.canvas, 1, wx.EXPAND|wx.ALL, 5)
self._rtypes = ['Aspartate', 'Glutamate', 'Histidine', 'Arginine']
self._rtypess = ['Asp', 'Glu', 'His', 'Arg']
self._residue_type = 0
self._highlight = -1
self._selected_residue = -1
self._residue_types = []
self._all_data = []
self._averaged = []
self._files = []
self.SetSizer(self.sizer)
self.Fit()
def __init__(self, nb):
Tab.__init__(self, nb)
self.sizer = wx.BoxSizer(wx.HORIZONTAL)
self.SetSizer(self.sizer)
def __init__(self, nb):
Tab.__init__(self, nb)
self.fig = Figure((5.0, 4.0), dpi=100)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.res = wx.StaticBitmap(self, size=(200,237))
self.res.SetBitmap(wx.EmptyImage( 200,237 ).ConvertToBitmap())
self._rtypes = ['Aspartate', 'Glutamate', 'Histidine', 'Arginine']
self._rtypess = ['Asp', 'Glu', 'His', 'Arg']
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.10,0.153,0.80,0.81])
self.ax2 = self.ax1.twinx()
self.ax1.tick_params(labelsize=8)
self.ax2.tick_params(labelsize=8)
self._highlight = 0
self._bond_lengths = ''
self._std_devs = ''
self._residue_selection = []
self._residue_type = 0
self._residues = {'asp': {}, 'glu': {}, 'his': {}, 'arg': {}}
self._omitted = {'asp': [], 'glu': [], 'his': [], 'arg': []}
self.omitted_title = wx.StaticBox( self, -1, "Omitted" )
self.omitted_sizer = wx.StaticBoxSizer( self.omitted_title, wx.HORIZONTAL)
self.selected_title = wx.StaticBox( self, -1, "Displayed" )
self.selected_sizer = wx.StaticBoxSizer( self.selected_title, wx.HORIZONTAL)
self.residue_info_title = wx.StaticBox( self, -1, "Residue Info: " )
self.residue_info_sizer = wx.StaticBoxSizer( self.residue_info_title, wx.HORIZONTAL)
self._labels = [
wx.StaticText(self, -1, 'D(C-O)'),
wx.StaticText(self, -1, 'S(D(C-O))'),
wx.StaticText(self, -1, 'Level'),
wx.StaticText(self, -1, 'Avg S'),
wx.StaticText(self, -1, 'Avg B'),
]
self._values = [ wx.StaticText(self, -1, '') for x in range(len(self._labels)) ]
self.residue_info = wx.GridSizer(rows=5, cols=2, vgap=5, hgap=5)
for i in range(len(self._labels)):
self.residue_info.Add(self._labels[i], 0, wx.EXPAND)
self.residue_info.Add(self._values[i], 0, wx.EXPAND)
self.residue_info_sizer.Add(self.residue_info, 0)
self.residue_info_sizer.Add(self.res, 0)
self.residue_sel = wx.ListBox(self, 26, wx.DefaultPosition, (80, 100), [], wx.LB_MULTIPLE)
self.residue_sel.Bind(wx.EVT_LISTBOX, self._update_sel)
self.omitted_res = wx.ListBox(self, 26, wx.DefaultPosition, (80, 100), [], wx.LB_SINGLE)
self.omitted_res.Bind(wx.EVT_LISTBOX, self._goto_omitted)
self._data_widgets = [ wx.StaticText(self, -1, 'Bond Lengths'),
wx.ComboBox(self, -1, '', choices=[], style=wx.CB_READONLY),
wx.StaticText(self, -1, 'Standard Deviations'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY),
wx.StaticText(self, -1, 'Residue Type'),
wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY)]
self._data_widgets[1].Bind(wx.EVT_COMBOBOX, self._set_data)
self._data_widgets[3].Bind(wx.EVT_COMBOBOX, self._set_data)
self._data_widgets[5].Bind(wx.EVT_COMBOBOX, self._set_residue_type)
self._data_widgets[5].SetStringSelection('Aspartate')
self.data_box = wx.GridSizer(rows=3, cols=2, vgap=5, hgap=5)
for i in range(len(self._data_widgets)):
self.data_box.Add(self._data_widgets[i], 0, wx.EXPAND)
self.omitted_sizer.Add(self.omitted_res)
self.selected_sizer.Add(self.residue_sel)
self.button_sizer = wx.BoxSizer(wx.VERTICAL)
coot = wx.BitmapButton(self, 1, wx.Image('Resources/Icons/coot_logo.png', wx.BITMAP_TYPE_PNG).ConvertToBitmap())
pymol = wx.BitmapButton(self, 2, wx.Image('Resources/Icons/pymol.png', wx.BITMAP_TYPE_PNG).ConvertToBitmap())
plot = wx.BitmapButton(self, 3, wx.Image('Resources/Icons/plot_tiny.png', wx.BITMAP_TYPE_PNG).ConvertToBitmap())
self.button_sizer.Add(coot, 0, wx.EXPAND)
self.button_sizer.Add(pymol, 0, wx.EXPAND)
self.button_sizer.Add(plot, 0, wx.EXPAND)
plot.Bind(wx.EVT_BUTTON, self._save_figure)
self.ressel_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.ressel_sizer.Add(self.omitted_sizer)
self.ressel_sizer.Add(self.selected_sizer)
self.ressel_sizer.Add(self.button_sizer)
self.residue_box = wx.BoxSizer(wx.VERTICAL)
self.residue_box.Add(self.data_box)
self.residue_box.Add(self.residue_info_sizer, 0, wx.EXPAND | wx.TOP, 10)
self.residue_box.Add(self.ressel_sizer)
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self.residue_box, 0, wx.ALL, 10)
self.main.Add(self.canvas, 0, wx.ALL, 5)
self.SetSizer(self.main)
self.main.Fit(self)
self.canvas.mpl_connect('button_press_event', self._on_click)
self.update_inputs()
def __init__(self, nb):
Tab.__init__(self, nb)
self._pdbt = PDBTools()
self._res_size = (200,170)
self._to_save = []
self.fig = Figure((5.0, 4.0), dpi=100)
col = wx.SystemSettings.GetColour(wx.SYS_COLOUR_BACKGROUND)
self.fig.patch.set_facecolor((col[0]/255.0, col[1]/255.0, col[2]/255.0))
self.canvas = FigCanvas(self, -1, self.fig)
self.res = wx.StaticBitmap(self, size=self._res_size)
self.res.SetBitmap(wx.EmptyImage(self._res_size[0], self._res_size[1]).ConvertToBitmap())
self._rtypes = ['Aspartate', 'Glutamate', 'Histidine', 'Arginine']
self._rtypess = ['Asp', 'Glu', 'His', 'Arg']
self.ax1 = self.fig.add_subplot(111)
self.ax1.set_position([0.10,0.153,0.80,0.81])
#self.ax1.set_frame_on(False)
[i.set_linewidth(0.5) for i in self.ax1.spines.itervalues()]
self.ax2 = self.ax1.twinx()
self.ax2.set_position([0.10,0.153,0.80,0.81])
self.ax1.tick_params(labelsize=8)
self.ax2.tick_params(labelsize=8)
self._highlight = -2
self._bond_lengths = ''
self._std_devs = ''
self._residue_selection = []
self._chain_lookup = {}
self._residue_type = 0
self._residues = {'asp': {}, 'glu': {}, 'his': {}, 'arg': {}}
self._omitted = {'asp': [], 'glu': [], 'his': [], 'arg': []}
self.omitted_title = wx.StaticBox( self, -1, "Omitted" )
self.omitted_sizer = wx.StaticBoxSizer( self.omitted_title, wx.HORIZONTAL)
self.selected_title = wx.StaticBox( self, -1, "Displayed" )
self.selected_sizer = wx.StaticBoxSizer( self.selected_title, wx.HORIZONTAL)
self.residue_info_title = wx.StaticBox( self, -1, "Residue Info: " )
self.residue_info_sizer = wx.StaticBoxSizer( self.residue_info_title, wx.VERTICAL)
#self.residue_info = wx.FlexGridSizer(rows=0, cols=2, vgap=5, hgap=5)
#self.residue_info.Add(wx.StaticText(self, -1, 'D(C-O)'))
#self._dco = wx.StaticText(self, -1, '')
#self.residue_info.Add(self._dco)
#self.residue_info.Add(wx.StaticText(self, -1, 'S(D(C-O))'))
#self._sdco = wx.StaticText(self, -1, '')
#self.residue_info.Add(self._sdco)
#self.residue_info.Add(wx.StaticText(self, -1, 'Level'))
#self._lev = wx.StaticText(self, -1, '')
#self.residue_info.Add(self._lev)
#self.residue_info_sizer.Add(self.residue_info, 0)
self.residue_info_sizer.Add(self.res, 0)
self.residue_sel = wx.ListBox(self, 26, wx.DefaultPosition, (70, 80), [], wx.LB_MULTIPLE)
self.residue_sel.Bind(wx.EVT_LISTBOX, self._update_sel)
self.omitted_res = wx.ListBox(self, 26, wx.DefaultPosition, (70, 80), [], wx.LB_SINGLE)
self.omitted_res.Bind(wx.EVT_LISTBOX, self._goto_omitted)
self.data_box = wx.BoxSizer(wx.HORIZONTAL)
self.data_box.Add(wx.StaticText(self, -1, 'Residue Type'), 0, wx.EXPAND|wx.ALL, 5)
self.res_type = wx.ComboBox(self, -1, choices=[], style=wx.CB_READONLY)
self.res_type.Bind(wx.EVT_COMBOBOX, self._set_residue_type)
self.data_box.Add(self.res_type, 0, wx.EXPAND|wx.ALL, 5)
self.omitted_sizer.Add(self.omitted_res, 1, wx.EXPAND|wx.ALL, 0)
self.selected_sizer.Add(self.residue_sel, 1, wx.EXPAND|wx.ALL, 0)
self.ressel_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.ressel_sizer.Add(self.omitted_sizer, 1, wx.EXPAND|wx.ALL, 5)
self.ressel_sizer.Add(self.selected_sizer, 1, wx.EXPAND|wx.ALL, 5)
lig = metallicbutton.MetallicButton(self, -1, 'Ligands', '', bitmaps.fetch_icon_bitmap('actions', 'viewmag', scale=(16,16)), size=(75, 25))
save = metallicbutton.MetallicButton(self, -1, 'Figure', '', bitmaps.fetch_icon_bitmap('actions', 'save_all', scale=(16,16)), size=(65, 25))
tab = metallicbutton.MetallicButton(self, -1, 'Data', '', bitmaps.fetch_icon_bitmap('actions', 'save_all', scale=(16,16)), size=(65, 25))
self.Bind(wx.EVT_BUTTON, self._view_ligands, lig)
self.Bind(wx.EVT_BUTTON, self._save_figure, save)
self.Bind(wx.EVT_BUTTON, self._save_data, tab)
self.button_sizer = wx.BoxSizer(wx.HORIZONTAL)
self.button_sizer.Add(save, 0, wx.LEFT, 5)
self.button_sizer.Add(tab, 0, wx.LEFT, 5)
self.button_sizer.Add(lig, 0, wx.LEFT, 5)
self.residue_box = wx.BoxSizer(wx.VERTICAL)
self.residue_box.Add(self.data_box, 0)
self.residue_box.Add(self.residue_info_sizer, 0, wx.EXPAND, 10)
self.residue_box.Add(self.ressel_sizer, 0)
self.residue_box.Add(self.button_sizer, 0)
self.main = wx.BoxSizer(wx.HORIZONTAL)
self.main.Add(self.residue_box, 1, wx.EXPAND|wx.ALL, 5)
self.averages = wx.StaticText(self, -1, '', style=wx.ALIGN_RIGHT|wx.ALIGN_CENTER_VERTICAL)
self.bottom_sizer = wx.BoxSizer(wx.HORIZONTAL)
#self.bottom_sizer.Add(self.button_sizer, 0)
self.bottom_sizer.Add(self.averages, 1, wx.EXPAND)
self.canvas_sizer = wx.BoxSizer(wx.VERTICAL)
self.canvas_sizer.Add(self.canvas, 1, wx.EXPAND|wx.ALL)
self.canvas_sizer.Add(self.bottom_sizer, 0, wx.EXPAND)
self.main.Add(self.canvas_sizer, 3, wx.EXPAND|wx.ALL, 5)
self.SetSizer(self.main)
self.main.Fit(self)
self.canvas.mpl_connect('button_press_event', self._on_click)
self.canvas.mpl_connect('pick_event', self._show_series)
