def __init__(self, dataController):
"""
"""
Tk.Toplevel.__init__(self, class_='NOEDataViewer')
self.labelFrame = ttk.LabelFrame(self, text='Select NOE residue and / or atom to see their counterparts :')
self.NOEDataController = dataController
self.title("NOE from " + dataController.name)
self.constraintSelectionText = Tk.StringVar()
self.labelConstraints = ttk.Label(self.labelFrame,
textvariable=self.constraintSelectionText,
justify=Tk.CENTER)
self.resiListVarDisplayed = Tk.StringVar()
self.resiScrollListDisplayed = ScrolledList(self.labelFrame,
listvariable=self.resiListVarDisplayed,
selectmode=Tk.EXTENDED, width=10)
self.resiListDisplayedController = resiNumberListController()
self.resiListVarPartner = Tk.StringVar()
self.resiScrollListPartner = ScrolledList(self.labelFrame,
listvariable=self.resiListVarPartner,
selectmode=Tk.EXTENDED, width=10)
self.resiListPartnerController = resiNumberListController()
self.atomListVarDisplayed = Tk.StringVar()
self.atomScrollListDisplayed = ScrolledList(self.labelFrame,
listvariable=self.atomListVarDisplayed,
width=10)
self.atomListDisplayedController = atomTypeListController()
self.atomListVarPartner = Tk.StringVar()
self.atomScrollListPartner = ScrolledList(self.labelFrame,
listvariable=self.atomListVarPartner,
width=10)
self.atomListPartnerController = atomTypeListController()
self.NOEValues = dict()
self.NOEValueLabels = dict()
for valueType in ('constraint', 'min', 'plus', 'actual'):
self.NOEValues[valueType] = Tk.DoubleVar()
self.NOEValueLabels[valueType] = ttk.Label(self.labelFrame, textvariable=self.NOEValues[valueType], width=3)
self.widgetCreation()
class NOEDataViewer(Tk.Toplevel):
"""
"""
def __init__(self, dataController):
"""
"""
Tk.Toplevel.__init__(self, class_='NOEDataViewer')
self.labelFrame = ttk.LabelFrame(self, text='Select NOE residue and / or atom to see their counterparts :')
self.NOEDataController = dataController
self.title("NOE from " + dataController.name)
self.constraintSelectionText = Tk.StringVar()
self.labelConstraints = ttk.Label(self.labelFrame,
textvariable=self.constraintSelectionText,
justify=Tk.CENTER)
self.resiListVarDisplayed = Tk.StringVar()
self.resiScrollListDisplayed = ScrolledList(self.labelFrame,
listvariable=self.resiListVarDisplayed,
selectmode=Tk.EXTENDED, width=10)
self.resiListDisplayedController = resiNumberListController()
self.resiListVarPartner = Tk.StringVar()
self.resiScrollListPartner = ScrolledList(self.labelFrame,
listvariable=self.resiListVarPartner,
selectmode=Tk.EXTENDED, width=10)
self.resiListPartnerController = resiNumberListController()
self.atomListVarDisplayed = Tk.StringVar()
self.atomScrollListDisplayed = ScrolledList(self.labelFrame,
listvariable=self.atomListVarDisplayed,
width=10)
self.atomListDisplayedController = atomTypeListController()
self.atomListVarPartner = Tk.StringVar()
self.atomScrollListPartner = ScrolledList(self.labelFrame,
listvariable=self.atomListVarPartner,
width=10)
self.atomListPartnerController = atomTypeListController()
self.NOEValues = dict()
self.NOEValueLabels = dict()
for valueType in ('constraint', 'min', 'plus', 'actual'):
self.NOEValues[valueType] = Tk.DoubleVar()
self.NOEValueLabels[valueType] = ttk.Label(self.labelFrame, textvariable=self.NOEValues[valueType], width=3)
self.widgetCreation()
def widgetCreation(self):
"""
"""
self.labelFrame.grid(row=0, column=0)
self.labelConstraints.grid(row=0, column=0, columnspan=8)
for index, labelName in enumerate(('1st Residue', '1st Atom', '2nd Residue', '2nd Atom')):
ttk.Label(self.labelFrame, text=labelName).grid(row=1, column=index * 2, columnspan=2)
self.resiScrollListDisplayed.grid(row=2, column=0, columnspan=2)
self.atomScrollListDisplayed.grid(row=2, column=2, columnspan=2)
self.resiScrollListPartner.grid(row=2, column=4, columnspan=2)
self.atomScrollListPartner.grid(row=2, column=6, columnspan=2)
columnPosition = 0
for key, aLabel in self.NOEValueLabels.iteritems():
aLabel.grid(row=3, column=columnPosition + 1)
aLabel.state(['disabled'])
ttk.Label(self.labelFrame, text=key).grid(row=3, column=columnPosition, sticky=Tk.W)
columnPosition += 2
self.resiScrollListDisplayed.bind('<<ListboxSelect>>', self.selectResidueDisplayed)
self.atomScrollListDisplayed.bind('<<ListboxSelect>>', self.selectAtomDisplayed)
self.resiScrollListPartner.bind('<<ListboxSelect>>', self.selectResiduePartner)
self.fillResListDisplayed()
self.constraintSelectionText.set(str(len(self.NOEDataController)) +
" constraints used, involving " +
str(len([residue for residue in self.NOEDataController.getResiduesList()])) +
" residues")
self.atomScrollListPartner.bind('<<ListboxSelect>>', self.selectAtomPartner)
self.resizable(width=False, height=False)
def fillResListDisplayed(self):
"""
"""
self.resiScrollListDisplayed.clear()
self.atomScrollListDisplayed.clear()
self.resiScrollListPartner.clear()
self.atomScrollListPartner.clear()
self.resiListDisplayedController.atomsList = self.NOEDataController.displayedAtoms
self.resiListVarDisplayed.set(" ".join(self.resiListDisplayedController.resiNumberList))
def selectResidueDisplayed(self, evt):
"""
"""
w = evt.widget
selection = w.curselection()
residue_selection = (w.get(resi_number_index) for resi_number_index in selection)
self.atomListVarDisplayed.set('')
self.atomListVarPartner.set('')
self.resiListVarPartner.set('')
self.switchLabelsState(['disabled'])
selectedAtoms = list()
for residue in residue_selection:
selectedAtoms.extend(self.resiListDisplayedController.resiNumberList[residue.replace(" ", "\ ")])
if len(selection) > 0:
self.NOEDataController.setSelectedAtoms(selectedAtoms)
self.resiListPartnerController.atomsList = self.NOEDataController.partnerAtoms
self.resiListVarPartner.set(" ".join(self.resiListPartnerController.resiNumberList))
if len(selection) == 1:
self.atomListDisplayedController.selectedAtoms = selectedAtoms
self.atomListVarDisplayed.set(" ".join(self.atomListDisplayedController.atomTypeList))
zoomSelect = MVI.createSelection(self.NOEDataController.structure, self.resiListPartnerController.atomsList+selectedAtoms)
MVI.zoom(zoomSelect)
MVI.delete('involRes')
MVI.select('involRes', zoomSelect)
def selectAtomDisplayed(self, evt):
"""
"""
self.switchLabelsState(['disabled'])
w = evt.widget
selection = w.curselection()
atomType_selection = (w.get(atom_number_index) for atom_number_index in selection)
self.resiListVarPartner.set('')
self.atomListVarPartner.set('')
selectedAtoms = [self.atomListDisplayedController.atomTypeList[atomType] for atomType in atomType_selection]
if len(selection) == 1:
self.NOEDataController.setSelectedAtoms(selectedAtoms[0])
self.resiListPartnerController.atomsList = self.NOEDataController.partnerAtoms
self.resiListVarPartner.set(" ".join(self.resiListPartnerController.resiNumberList))
zoomSelect = MVI.createSelection(self.NOEDataController.structure, self.resiListPartnerController.atomsList+selectedAtoms[0])
MVI.zoom(zoomSelect)
MVI.delete('involRes')
MVI.select('involRes', zoomSelect)
def selectResiduePartner(self, evt):
"""
"""
self.switchLabelsState(['disabled'])
w = evt.widget
selection = w.curselection()
if len(selection) == 1:
self.atomListVarPartner.set('')
if len(self.atomScrollListDisplayed.curselection()) == 1:
partnerResidue_selection = (w.get(resi_number_index) for resi_number_index in selection)
selectedPartnerAtoms = [self.resiListPartnerController.resiNumberList[residue.replace(" ", "\ ")] for residue in partnerResidue_selection]
self.atomListPartnerController.selectedAtoms = selectedPartnerAtoms[0]
self.atomListVarPartner.set(" ".join(self.atomListPartnerController.atomTypeList))
zoomSelect = MVI.createSelection(self.NOEDataController.structure, self.NOEDataController.selectedAtoms+selectedPartnerAtoms[0])
MVI.zoom(zoomSelect)
MVI.delete('involRes')
MVI.select('involRes', zoomSelect)
def selectAtomPartner(self, evt):
"""
"""
w = evt.widget
selection = w.curselection()
atomType_selection = (w.get(atom_number_index) for atom_number_index in selection)
selectedPartnerAtoms = [self.atomListPartnerController.atomTypeList[atomType] for atomType in atomType_selection]
if len(selection) == 1:
zoomSelect = MVI.createSelection(self.NOEDataController.structure, selectedPartnerAtoms[0]+self.NOEDataController.selectedAtoms)
MVI.zoom(zoomSelect)
MVI.delete('involRes')
MVI.select('involRes', zoomSelect)
constraintValues = self.NOEDataController.constraintValueForAtoms(selectedPartnerAtoms[0]+self.NOEDataController.selectedAtoms)
if constraintValues:
for key, value in self.NOEValues.iteritems():
value.set(round(float(constraintValues[0][0][key]), 1))
self.switchLabelsState(['!disabled'])
style = ttk.Style()
if constraintValues[0][1] is 'unSatisfied':
style.configure("Red.TLabel", foreground="red")
self.NOEValueLabels['constraint'].configure(style="Red.TLabel")
if constraintValues[0][1] is 'Satisfied':
style.configure("Green.TLabel", foreground="green")
self.NOEValueLabels['constraint'].configure(style="Green.TLabel")
def switchLabelsState(self, state):
"""
"""
if 'disabled' in state:
for value in self.NOEValues.itervalues():
value.set(0)
for aLabel in self.NOEValueLabels.itervalues():
aLabel.state(state)
