def mainDialog():
app = plugins.get_pmgapp()
root = plugins.get_tk_root()
self = Tkinter.Toplevel(root)
self.title('CHemical Energy Wise Decomposition')
self.minsize(250, 0)
self.resizable(0, 0)
CHEWD(self)
def fetch_eppic_plugin(): print "Getting PMGApp" app = plugins.get_pmgapp() print "Getting TK" root = plugins.get_tk_root() print "Getting panel" panel = EppicPanel(root)
def fetch_eppic_plugin():
print "Getting PMGApp"
app = plugins.get_pmgapp()
print "Getting TK"
root = plugins.get_tk_root()
print "Getting panel"
panel = EppicPanel(root)
def __init_plugin__(self=None):
from pymol import plugins
root = plugins.get_tk_root()
def residue_zoomer():
ResidueZoomerGUI(root)
plugins.addmenuitem('residue zoomer', residue_zoomer)
def isoslider(mm=5.0):
'''
DESCRIPTION
Opens a dialog with isolevel sliders for all isomesh and isosurface
objects in PyMOL.
'''
top = Tkinter.Toplevel(plugins.get_tk_root())
master = Tkinter.Frame(top, padx=5, pady=5)
master.pack(fill="both", expand=1)
mmvar = Tkinter.DoubleVar(top, value=mm)
def fillmaster():
ffmt = '%.' + str(DIGITS) + 'f'
for child in master.children.values():
child.destroy()
mm = mmvar.get()
mmf = Tkinter.Frame(master)
Tkinter.Label(mmf, text=ffmt % (-mm)).grid(row=0, column=0, sticky='w')
Tkinter.Label(mmf, text=ffmt % (0.)).grid(row=0, column=1)
Tkinter.Label(mmf, text=ffmt % (mm)).grid(row=0, column=2, sticky='e')
mmf.grid(row=0, column=1, sticky='ew')
mmf.columnconfigure(1, weight=1)
for i, (name, level) in enumerate(get_isoobjects(), 1):
v = LevelVar(master, name, ffmt % level)
Tkinter.Label(master, text=name).grid(row=i, column=0, sticky="w")
e = Tkinter.Scale(master,
orient=Tkinter.HORIZONTAL,
from_=-mm,
to=mm,
resolution=DELTA,
showvalue=0,
variable=v)
e.grid(row=i, column=1, sticky="ew")
v.bindscrollwheel(e)
e = Tkinter.Entry(master, textvariable=v, width=4)
e.grid(row=i, column=2, sticky="e")
v.bindscrollwheel(e)
master.columnconfigure(1, weight=1)
fillmaster()
bottom = Tkinter.Frame(top, padx=5)
Tkinter.Label(bottom, text="+/-").pack(side=Tkinter.LEFT)
mmentry = Tkinter.Entry(bottom, textvariable=mmvar, width=4)
mmentry.pack(side=Tkinter.LEFT)
refresh = Tkinter.Button(bottom, text="Refresh", command=fillmaster)
refresh.pack(side=Tkinter.LEFT)
bottom.pack(side=Tkinter.BOTTOM, fill="x", expand=1)
def calloutpanel():
self = Tkinter.Toplevel(plugins.get_tk_root())
self.title('Label Settings')
master = self
app = plugins.get_pmgapp()
def makeframe(text):
f = Tkinter.LabelFrame(self, text=text, padx=5, pady=5)
f.pack(fill=Tkinter.X, expand=1)
return f
topframes = {}
def updatetopframe(v):
for top in topframes.values():
top.pack_forget()
if v not in topframes:
if v == 'PICKED':
if cmd.count_atoms('?pk1') != 1:
tkMessageBox.showwarning(
'Warning', 'Please pick an atom in edit mode')
return
setting = Setting.AtomSetting(app, 'pk1')
elif v == 'GLOBAL':
setting = app.skin.setting
else:
raise ValueError(v)
topframes[v] = maketopframe(self, setting)
topframes[v].pack(fill=Tkinter.BOTH, expand=1)
but_level = Pmw.OptionMenu(master,
labelpos='w',
label_text='Selection:',
items=['GLOBAL', 'PICKED'],
command=updatetopframe)
but_level.pack(side=Tkinter.TOP)
master = makeframe("Unset Object or Atom level Settings")
Tkinter.Button(
master, text="all atoms",
command=lambda: unset_label_settings('(*)')).pack(side=Tkinter.LEFT)
Tkinter.Button(
master, text="all objects",
command=lambda: unset_label_settings('*')).pack(side=Tkinter.LEFT)
updatetopframe('GLOBAL')
def isoslider(mm=5.0):
'''
DESCRIPTION
Opens a dialog with isolevel sliders for all isomesh and isosurface
objects in PyMOL.
'''
top = Tkinter.Toplevel(plugins.get_tk_root())
master = Tkinter.Frame(top, padx=5, pady=5)
master.pack(fill="both", expand=1)
mmvar = Tkinter.DoubleVar(top, value=mm)
def fillmaster():
ffmt = '%.' + str(DIGITS) + 'f'
for child in master.children.values():
child.destroy()
mm = mmvar.get()
mmf = Tkinter.Frame(master)
Tkinter.Label(mmf, text=ffmt % (-mm)).grid(row=0, column=0, sticky='w')
Tkinter.Label(mmf, text=ffmt % (0.)).grid(row=0, column=1)
Tkinter.Label(mmf, text=ffmt % (mm)).grid(row=0, column=2, sticky='e')
mmf.grid(row=0, column=1, sticky='ew')
mmf.columnconfigure(1, weight=1)
for i, (name, level) in enumerate(get_isoobjects(), 1):
v = LevelVar(master, name, ffmt % level)
Tkinter.Label(master, text=name).grid(row=i, column=0, sticky="w")
e = Tkinter.Scale(master, orient=Tkinter.HORIZONTAL,
from_=-mm, to=mm, resolution=DELTA,
showvalue=0, variable=v)
e.grid(row=i, column=1, sticky="ew")
v.bindscrollwheel(e)
e = Tkinter.Entry(master, textvariable=v, width=4)
e.grid(row=i, column=2, sticky="e")
v.bindscrollwheel(e)
master.columnconfigure(1, weight=1)
fillmaster()
bottom = Tkinter.Frame(top, padx=5)
Tkinter.Label(bottom, text="+/-").pack(side=Tkinter.LEFT)
mmentry = Tkinter.Entry(bottom, textvariable=mmvar, width=4)
mmentry.pack(side=Tkinter.LEFT)
refresh = Tkinter.Button(bottom, text="Refresh", command=fillmaster)
refresh.pack(side=Tkinter.LEFT)
bottom.pack(side=Tkinter.BOTTOM, fill="x", expand=1)
def fetchdialog():
from Tkinter import LEFT, RIGHT, TOP, BOTTOM
app = plugins.get_pmgapp()
root = plugins.get_tk_root()
self = Tkinter.Toplevel(root)
self.title('PDB Loader Service')
self.minsize(250, 0)
self.resizable(0,0)
outer = self
pad = 4
type_options = [
"pdb (Asymmetric Unit)",
"pdb1 (Biological Unit)",
"2fofc (Density)",
"fofc (Difference Density)",
"cid (PubChem Compound)",
"sid (PubChem Substance)",
"emd (EMDB Density)",
]
var_code = Tkinter.StringVar(self)
var_chain = Tkinter.StringVar(self)
var_type = Tkinter.StringVar(self, type_options[0])
var_keep = Tkinter.BooleanVar(self,
not cmd.get_setting_boolean('autoclose_dialogs'))
def callback(*args):
code = var_code.get()
type = get_trunc(var_type)
if type == 'pdb':
code += var_chain.get()
try:
result = cmd.fetch(code, type=type)
if result == -1:
raise CmdException('You entered an invalid pdb code: ' + code)
except CmdException as e:
import tkMessageBox
tkMessageBox.showerror('Error', str(e), parent=self)
return
cmd.log('fetch %s, type=%s, async=0\n' % (code, type))
if not var_keep.get():
self.destroy()
def callback_type(*args):
v = get_trunc(var_type)
if v.startswith('pdb') or v.endswith('fofc'):
but_code.configure(width=4)
else:
but_code.configure(width=20)
if v == 'pdb':
frame_pdb.pack(side=LEFT)
else:
frame_pdb.pack_forget()
def makerow(label=None, parent=None, **kwargs):
master = Tkinter.Frame(parent or outer)
master.pack(fill=Tkinter.X, **kwargs)
if label:
Tkinter.Label(master, text=label).pack(side=LEFT)
return master
padkw = {'padx': pad, 'pady': (pad, 0)}
master = makerow("Type:", **padkw)
but_type = Tkinter.OptionMenu(master, var_type, *type_options,
command=callback_type).pack(side=LEFT)
master = makerow("Code:", **padkw)
but_code = Tkinter.Entry(master, textvariable=var_code, width=4)
but_code.bind("<Return>", callback)
but_code.pack(side=LEFT)
frame_pdb = makerow("Chain:", master, side=LEFT, padx=8)
but_chain = Tkinter.Entry(frame_pdb, textvariable=var_chain, width=4)
but_chain.bind("<Return>", callback)
but_chain.pack(side=LEFT)
master = makerow(padx=pad, pady=(2*pad,0))
but_ok = Tkinter.Button(master, width=10, text="OK",
command=callback)
but_cancel = Tkinter.Button(master, width=10, text="Cancel",
command=self.destroy)
but_cancel.pack(side=RIGHT, fill=Tkinter.X)
but_ok.pack(side=RIGHT, fill=Tkinter.X)
master = makerow(padx=pad, pady=(2,pad))
but_keep = Tkinter.Checkbutton(master, text="Keep dialog open", variable=var_keep)
but_keep.pack(side=RIGHT)
but_code.focus_set()
def errorfn(self, msg, parent=None):
tkMessageBox.showinfo('EPPIC Interface Loader Service',
msg,
parent=(parent or plugins.get_tk_root()))
def errorfn(self,msg,parent=None):
tkMessageBox.showinfo('EPPIC Interface Loader Service', msg,
parent=(parent or plugins.get_tk_root()) )
def _BaseWidget_setup(self, master, cnf):
if not master and not tkinter._default_root:
from pymol import plugins
tkinter._default_root = plugins.get_tk_root()
return _BaseWidget_setup._super(self, master, cnf)
'surface_apolar_best_volume', 'surface_donor_best_volume',
'surface_acceptor_best_volume'
]
}
}
surface_max_list = {
'hotspot': {
'fhm': 39.0,
'buriedness': 8
},
'best_volume': {
'fhm': 39.0
}
}
top = tk.Toplevel(plugins.get_tk_root())
master = tk.Frame(top, padx=10, pady=10)
master.pack(fill="both", expand=1)
for child in list(master.children.values()):
child.destroy()
row_counter = 0
for identifier, component_dic in surface_list.items():
# add calculation identifier
tk.Label(master, text=identifier).grid(row=row_counter,
column=0,
sticky="w")
row_counter += 1
def _BaseWidget_setup(self, master, cnf):
if not master and not tkinter._default_root:
from pymol import plugins
tkinter._default_root = plugins.get_tk_root()
return _BaseWidget_setup._super(self, master, cnf)
def NMR_GUI():
from pymol import plugins
root = plugins.get_tk_root()
app = plugins.get_pmgapp()
pyNMR.startGUI(Tk.Toplevel(root))
def fetchdialog():
app = plugins.get_pmgapp()
root = plugins.get_tk_root()
self = Tkinter.Toplevel(root)
self.title('PDB Loader Service')
self.minsize(250, 0)
self.resizable(0, 0)
outer = self
pad = 4
type_options = [
"cif (mmCIF)",
"pdb (Asymmetric Unit)",
"pdb1 (Biological Unit)",
"2fofc (Density)",
"fofc (Difference Density)",
"cid (PubChem Compound)",
"sid (PubChem Substance)",
"emd (EMDB Density)",
"cc (Chemical Component)",
]
var_code = Tkinter.StringVar(self)
var_chain = Tkinter.StringVar(self)
var_assembly = Tkinter.StringVar(self, cmd.get('assembly'))
var_name = Tkinter.StringVar(self)
var_type = Tkinter.StringVar(self, type_options[0])
var_keep = Tkinter.BooleanVar(
self, not cmd.get_setting_boolean('autoclose_dialogs'))
def callback(*args):
code = var_code.get()
type = get_trunc(var_type)
if type in ('pdb', 'cif'):
code += var_chain.get()
if type == 'cif':
cmd.set('assembly', var_assembly.get())
try:
result = cmd.fetch(code, var_name.get(), type=type)
if result == -1:
raise CmdException('You entered an invalid pdb code: ' + code)
except CmdException as e:
tkMessageBox.showerror('Error', str(e), parent=self)
return
cmd.log('fetch %s, type=%s, async=0\n' % (code, type))
if not var_keep.get():
self.destroy()
def callback_type(*args):
v = get_trunc(var_type)
if v.startswith('pdb') or v.endswith('fofc') or v.startswith('cif'):
but_code.configure(width=4)
else:
but_code.configure(width=20)
if v in ('pdb', 'cif'):
frame_pdb.pack(side=LEFT)
else:
frame_pdb.pack_forget()
if v == 'cif':
frame_assembly.pack(side=LEFT)
else:
frame_assembly.pack_forget()
def makerow(label=None, parent=None, **kwargs):
master = Tkinter.Frame(parent or outer)
master.pack(fill=Tkinter.X, **kwargs)
if label:
Tkinter.Label(master, text=label).pack(side=LEFT)
return master
padkw = {'padx': pad, 'pady': (pad, 0)}
master = makerow("Type:", **padkw)
but_type = Tkinter.OptionMenu(master,
var_type,
*type_options,
command=callback_type).pack(side=LEFT)
master = makerow("Code:", **padkw)
but_code = Tkinter.Entry(master, textvariable=var_code, width=4)
but_code.bind("<Return>", callback)
but_code.pack(side=LEFT)
frame_pdb = makerow("Chain:", master, side=LEFT, padx=8)
but_chain = Tkinter.Entry(frame_pdb, textvariable=var_chain, width=4)
but_chain.bind("<Return>", callback)
but_chain.pack(side=LEFT)
frame_assembly = makerow("Assembly:", master, side=LEFT, padx=8)
but_assembly = Tkinter.Entry(frame_assembly,
textvariable=var_assembly,
width=4)
but_assembly.bind("<Return>", callback)
but_assembly.pack(side=LEFT)
frame_name = makerow("Name of new object:", **padkw)
but_name = Tkinter.Entry(frame_name, textvariable=var_name, width=8)
but_name.bind("<Return>", callback)
but_name.pack(side=LEFT)
master = makerow(padx=pad, pady=(2 * pad, 0))
but_ok = Tkinter.Button(master, width=10, text="OK", command=callback)
but_cancel = Tkinter.Button(master,
width=10,
text="Cancel",
command=self.destroy)
but_cancel.pack(side=RIGHT, fill=Tkinter.X)
but_ok.pack(side=RIGHT, fill=Tkinter.X)
master = makerow(padx=pad, pady=(2, pad))
but_keep = Tkinter.Checkbutton(master,
text="Keep dialog open",
variable=var_keep)
but_keep.pack(side=RIGHT)
but_code.focus_set()
def isoslider(mm_min=0.0, mm_max=1.0):
'''
DESCRIPTION
Opens a dialog with isolevel sliders for all isomesh and isosurface
objects in PyMOL.
'''
mm_min = float(mm_min)
mm_max = float(mm_max)
top = Tkinter.Toplevel(plugins.get_tk_root())
master = Tkinter.Frame(top, padx=5, pady=5)
master.pack(fill="both", expand=1)
mmvar = Tkinter.DoubleVar(top, value=mm_min)
def fillmaster():
ffmt = '{:.' + str(DIGITS) + 'f}'
for child in list(master.children.values()):
child.destroy()
mm = mmvar.get()
mmf = Tkinter.Frame(master)
Tkinter.Label(mmf, text=ffmt.format(mm_min)).grid(row=0,
column=0,
sticky='w')
Tkinter.Label(mmf, text=ffmt.format(
(mm_max + mm_min) / 2)).grid(row=0, column=1)
Tkinter.Label(mmf, text=ffmt.format(mm_max)).grid(row=0,
column=2,
sticky='e')
mmf.grid(row=0, column=1, sticky='ew')
mmf.columnconfigure(1, weight=1)
names = []
for i, (name, level) in enumerate(get_isoobjects(), 1):
names.append(name)
continue
v = LevelVar(master, name, ffmt.format(level))
Tkinter.Label(master, text=name).grid(row=i + 2,
column=0,
sticky="w")
e = Tkinter.Scale(master,
orient=Tkinter.HORIZONTAL,
from_=mm_min,
to=mm_max,
resolution=DELTA,
showvalue=0,
variable=v)
e.grid(row=i + 2, column=1, sticky="ew")
v.bindscrollwheel(e)
e = Tkinter.Entry(master, textvariable=v, width=6)
e.grid(row=i + 2, column=2, sticky="e")
v.bindscrollwheel(e)
master.columnconfigure(1, weight=1)
v = GroupLevelVar(master, names, ffmt.format(mm_min))
Tkinter.Label(master, text='all').grid(row=1, column=0, sticky="w")
e = Tkinter.Scale(master,
orient=Tkinter.HORIZONTAL,
from_=mm_min,
to=mm_max,
resolution=DELTA,
showvalue=0,
variable=v)
e.grid(row=1, column=1, sticky="ew")
v.bindscrollwheel(e)
e = Tkinter.Entry(master, textvariable=v, width=6)
e.grid(row=1, column=2, sticky="e")
v.bindscrollwheel(e)
master.columnconfigure(1, weight=1)
fillmaster()
bottom = Tkinter.Frame(top, padx=5)
Tkinter.Label(bottom, text="+/-").pack(side=Tkinter.LEFT)
mmentry = Tkinter.Entry(bottom, textvariable=mmvar, width=6)
mmentry.pack(side=Tkinter.LEFT)
refresh = Tkinter.Button(bottom, text="Refresh", command=fillmaster)
refresh.pack(side=Tkinter.LEFT)
bottom.pack(side=Tkinter.BOTTOM, fill="x", expand=1)
def fetchdialog(simulation=False):
if simulation:
root = Tkinter.Tk()
else:
app = plugins.get_pmgapp()
root = plugins.get_tk_root()
appData = {"cifDir": False}
mainWindow = Tkinter.Toplevel(root)
# self = VerticalScrolledFrame(root)
mainWindow.title('Supramolecular analyser')
mainWindow.minsize(1335, 400)
mainWindow.resizable(1, 1)
# self = VerticalScrolledFrame(self)
canvas = Tkinter.Canvas(mainWindow, width=1320, height=900)
canvas.grid(row=0, column=0, columnspan=50)
mainScrollbar = Tkinter.Scrollbar(mainWindow,
orient="vertical",
command=canvas.yview)
mainScrollbar.grid(row=0, column=50, rowspan=1)
def moveDown(event):
canvas.yview_scroll(1, "units")
def moveUp(event):
canvas.yview_scroll(-1, "units")
#
canvas.configure(yscrollcommand=mainScrollbar.set)
# canvas.configure(scrollregion = canvas.bbox("all"))
canvas.configure(scrollregion=(0, 0, 1320, 1800))
canvas.bind_all("<Down>", moveDown)
canvas.bind_all("<Up>", moveUp)
self = Tkinter.Frame(canvas, width=1320, height=900)
canvas.create_window((0, 0), window=self, anchor='nw')
nb = ttk.Notebook(self, height=700, width=1320)
pageAnionPi = ttk.Frame(nb)
pagePiPi = ttk.Frame(nb)
pageCationPi = ttk.Frame(nb)
pageAnionCation = ttk.Frame(nb)
pageHBonds = ttk.Frame(nb)
pageMetalLigand = ttk.Frame(nb)
pageLinearAnionPi = ttk.Frame(nb)
pagePlanarAnionPi = ttk.Frame(nb)
pageQM = ttk.Frame(nb)
pageJobStatus = ttk.Frame(nb)
nb.add(pageAnionPi, text="AnionPi")
nb.add(pagePiPi, text="PiPi")
nb.add(pageCationPi, text="CationPi")
nb.add(pageAnionCation, text="AnionCation")
nb.add(pageHBonds, text="HBonds")
nb.add(pageMetalLigand, text="MetalLigand")
nb.add(pageLinearAnionPi, text="LinearAnionPi")
nb.add(pagePlanarAnionPi, text="PlanarAnionPi")
nb.add(pageQM, text="QM assistant")
nb.add(pageJobStatus, text="Job monitor")
nb.grid(column=0, row=0, columnspan=20)
supramolecularComposition = SupramolecularComposition(
pageAnionPi, pagePiPi, pageCationPi, pageAnionCation, pageHBonds,
pageMetalLigand, pageLinearAnionPi, pagePlanarAnionPi, pageQM,
pageJobStatus)
######################
# GENERAL
######################
def readLogDir():
appData["logDir"] = tkFileDialog.askdirectory()
if not appData["logDir"]:
print("nihuhu")
return
ent_logDir.configure(state="normal")
ent_logDir.delete(0, "end")
ent_logDir.insert(0, appData["logDir"])
ent_logDir.configure(state="readonly")
supramolecularComposition.readAllLogsFromDir(appData["logDir"])
but_readLogDir = Tkinter.Button(self,
width=20,
text="Read log Dir",
command=readLogDir)
but_readLogDir.grid(row=2, column=0, columnspan=2)
ent_logDir = Tkinter.Entry(self, width=45)
ent_logDir.configure(state="readonly")
ent_logDir.grid(row=2, column=2, columnspan=4)
def selectCif():
appData["cifDir"] = tkFileDialog.askdirectory()
if not appData["cifDir"]:
print("nihuhu")
return
ent_cifDir.configure(state="normal")
ent_cifDir.delete(0, "end")
ent_cifDir.insert(0, appData["cifDir"])
ent_cifDir.configure(state="readonly")
supramolecularComposition.selectCifDir(appData["cifDir"])
but_cifDir = Tkinter.Button(self,
width=10,
command=selectCif,
text="Cif dir")
but_cifDir.grid(row=2, column=6)
ent_cifDir = Tkinter.Entry(self, width=45)
ent_cifDir.configure(state="readonly")
ent_cifDir.grid(row=2, column=7, columnspan=3)
def setParellelSelection():
state = var_parallelSelection.get()
supramolecularComposition.setParallelSelection(state)
lab_parallelSelection = Tkinter.Label(self, text="Parallel selection")
lab_parallelSelection.grid(row=2, column=10)
var_parallelSelection = Tkinter.IntVar()
chk_parallelSelection = Tkinter.Checkbutton(self,
variable=var_parallelSelection,
command=setParellelSelection)
chk_parallelSelection.grid(row=2, column=11)
actionMenu = {}
column = 1
lab_usePage = Tkinter.Label(self, width=10, text="Use:")
lab_usePage.grid(row=4, column=0)
lab_doNotUsePage = Tkinter.Label(self, width=10, text="Exclude:")
lab_doNotUsePage.grid(row=5, column=0)
for label in supramolecularComposition.actionLabels:
actionMenu[label] = {}
actionMenu[label]["label"] = Tkinter.Label(self, text=label)
actionMenu[label]["label"].grid(row=3, column=column)
actual_row = 4
actionMenu[label]["checkValue"] = Tkinter.IntVar()
actionMenu[label]["checkbox"] = Tkinter.Checkbutton(
self, variable=actionMenu[label]["checkValue"])
actionMenu[label]["checkbox"].grid(row=actual_row, column=column)
actual_row += 1
actionMenu[label]["checkValueExclude"] = Tkinter.IntVar()
actionMenu[label]["checkboxExclude"] = Tkinter.Checkbutton(
self, variable=actionMenu[label]["checkValueExclude"])
actionMenu[label]["checkboxExclude"].grid(row=actual_row,
column=column)
column += 1
lab_showInt = Tkinter.Label(self, width=10, text="Show:")
lab_showInt.grid(row=6, column=0)
showMenu = {}
column = 1
for label in supramolecularComposition.actionLabels:
showMenu[label] = {}
showMenu[label]["checkValue"] = Tkinter.IntVar()
showMenu[label]["checkbox"] = Tkinter.Checkbutton(
self, variable=showMenu[label]["checkValue"])
showMenu[label]["checkbox"].grid(row=6, column=column)
column += 1
def mergeResults():
supramolecularComposition.merge(actionMenu)
ent_recordingState = Tkinter.Entry(self, width=20)
ent_recordingState.grid(row=3, column=9, columnspan=2)
ent_recordingState.insert(0, "Not recording")
ent_recordingState.configure(state="readonly")
def startRecording():
ent_recordingState.configure(state="normal")
ent_recordingState.delete(0, "end")
ent_recordingState.insert(0, "Recording")
ent_recordingState.configure(state="readonly")
supramolecularComposition.startRecording()
but_startRecording = Tkinter.Button(self,
width=20,
text="Start recording",
command=startRecording)
but_startRecording.grid(row=3, column=11, columnspan=2)
def stopRecording():
ent_recordingState.configure(state="normal")
ent_recordingState.delete(0, "end")
ent_recordingState.insert(0, "Not recording")
ent_recordingState.configure(state="readonly")
supramolecularComposition.stopRecording()
but_stopRecording = Tkinter.Button(self,
width=20,
text="Stop recording",
command=stopRecording)
but_stopRecording.grid(row=4, column=11, columnspan=2)
but_merge = Tkinter.Button(self,
width=20,
text="Merge!",
command=mergeResults)
but_merge.grid(row=5, column=9, columnspan=2)
def showAllInteractions():
supramolecularComposition.showAll(showMenu)
but_showMany = Tkinter.Button(self,
width=20,
text="Show",
command=showAllInteractions)
but_showMany.grid(row=6, column=9, columnspan=2)
but_saveState = Tkinter.Button(self,
width=20,
text="Save GUI state",
command=supramolecularComposition.saveState)
but_saveState.grid(row=5, column=11, columnspan=2)
but_loadState = Tkinter.Button(self,
width=20,
text="Load GUI state",
command=supramolecularComposition.loadState)
but_loadState.grid(row=6, column=11, columnspan=2)
#INDYVIDUALS
lab_anionGroupAsIndyviduals = Tkinter.Label(
self, width=30, text="Anion's groups as indyviduals:")
lab_anionGroupAsIndyviduals.grid(row=7, column=1, columnspan=3)
chk_anionGroupsAsIndyviduals = Tkinter.Checkbutton(
self, variable=supramolecularComposition.anionsAsIndyviduals)
chk_anionGroupsAsIndyviduals.grid(row=7, column=4)
lab_ringsAsIndyviduals = Tkinter.Label(
self, width=30, text="Residues's rings as indyviduals:")
lab_ringsAsIndyviduals.grid(row=7, column=5, columnspan=2)
chk_ringsAsIndyviduals = Tkinter.Checkbutton(
self, variable=supramolecularComposition.residuesRingsAsIndyviduals)
chk_ringsAsIndyviduals.grid(row=7, column=7)
######################
# ALL
######################
supramolecularComposition.grid()
# canvas.configure(scrollregion = canvas.bbox("all"))
if simulation:
self.mainloop()
