def onComp(self, event):
self.lc.DeleteAllItems()
num_items = self.lc.GetItemCount()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0, 'Orbital')
self.lc.DeleteColumn(1)
self.lc.InsertColumn(1, 'Orbital Type')
self.lc.InsertColumn(2, 'Percentage')
self.lc.SetColumnWidth(0, 95)
self.lc.SetColumnWidth(1, 95)
self.lc.SetColumnWidth(2, 95)
data = cas.open_file(self.tc0.GetValue())
self.threshold = Decimal(self.tc1.GetValue())
self.rangestart = self.rangestart_tc.GetValue()
self.rangeend = self.rangeend_tc.GetValue()
LCO = cas.get_LCO(data)
if self.tc2.GetValue() == '' and self.tc3.GetValue(
) == '' and self.rangestart == '' and self.rangeend == '':
comp = cas.get_d_orbitals(LCO, self.threshold)
elif self.rangestart != '' and self.rangeend != '':
if isinstance(int(self.rangestart), int) and isinstance(
int(self.rangeend), int):
self.lc.DeleteAllItems()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(1)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0, 'Orbital')
self.lc.InsertColumn(1, 'Occupation Number')
self.lc.SetColumnWidth(0, 115)
self.lc.SetColumnWidth(1, 140)
data = cas.open_file(self.tc0.GetValue())
num_items = self.lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
for orbital in range(int(self.rangestart),
int(self.rangeend) + 1):
self.lc.InsertStringItem(num_items, str(orbital))
self.lc.SetStringItem(num_items, 1,
orb_dict[str(orbital)][1])
num_items += 1
else:
comp = cas.get_spec_orb(LCO, self.tc2.GetValue(),
self.tc3.GetValue().lower(),
self.threshold)
ordered = {}
if self.rangestart == '' and self.rangeend == '':
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered, key=lambda key: key)
for number in ordered:
orbitals = comp[str(number)]
for orb in orbitals:
self.lc.InsertStringItem(num_items, str(number))
self.lc.SetStringItem(num_items, 1, orb[0])
self.lc.SetStringItem(num_items, 2, orb[1])
num_items += 1
def onComp(self,event):
self.lc.DeleteAllItems()
num_items = self.lc.GetItemCount()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0,'Orbital')
self.lc.DeleteColumn(1)
self.lc.InsertColumn(1,'Orbital Type')
self.lc.InsertColumn(2,'Percentage')
self.lc.SetColumnWidth(0, 95)
self.lc.SetColumnWidth(1, 95)
self.lc.SetColumnWidth(2, 95)
data = cas.open_file(self.tc0.GetValue())
self.threshold = Decimal(self.tc1.GetValue())
self.rangestart = self.rangestart_tc.GetValue()
self.rangeend = self.rangeend_tc.GetValue()
LCO = cas.get_LCO(data)
if self.tc2.GetValue() == '' and self.tc3.GetValue() == '' and self.rangestart == '' and self.rangeend == '':
comp = cas.get_d_orbitals(LCO,self.threshold)
elif self.rangestart != '' and self.rangeend != '':
if isinstance(int(self.rangestart),int) and isinstance(int(self.rangeend),int):
self.lc.DeleteAllItems()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(1)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0,'Orbital')
self.lc.InsertColumn(1,'Occupation Number')
self.lc.SetColumnWidth(0, 115)
self.lc.SetColumnWidth(1, 140)
data = cas.open_file(self.tc0.GetValue())
num_items = self.lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
for orbital in range(int(self.rangestart),int(self.rangeend)+1):
self.lc.InsertStringItem(num_items, str(orbital))
self.lc.SetStringItem(num_items,1,orb_dict[str(orbital)][1])
num_items += 1
else:
comp = cas.get_spec_orb(LCO,self.tc2.GetValue(),self.tc3.GetValue().lower(),self.threshold)
ordered = {}
if self.rangestart == '' and self.rangeend == '':
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered,key=lambda key: key)
for number in ordered:
orbitals = comp[str(number)]
for orb in orbitals:
self.lc.InsertStringItem(num_items,str(number))
self.lc.SetStringItem(num_items,1,orb[0])
self.lc.SetStringItem(num_items,2,orb[1])
num_items += 1
def onEEC(self, event):
atom = self.tc2.GetValue()
orbital = self.tc3.GetValue()
data = cas.open_file(self.tc0.GetValue())
start, end, nel, norb = cas.get_active(data)
LCO = cas.get_LCO(data)
comp = cas.get_spec_orb(LCO, self.tc2.GetValue(),
self.tc3.GetValue().lower(), Decimal('0.1'))
orb_dict = cas.create_OrbDict(LCO)
eec = 0
active_eec = 0
ordered = {}
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered, key=lambda key: key)
for orbital in ordered:
percentage = comp[str(orbital)][0][1]
occupation = orb_dict[str(orbital)][1]
eec += Decimal(percentage) * Decimal(occupation)
if orbital in range(int(start), int(end) + 1):
active_eec += Decimal(percentage) * Decimal(occupation)
eec = round(eec / 100, 2)
active_eec = round(active_eec / 100, 2)
int_eec = eec - active_eec
message = 'The effective electron count (EEC) is: %s\nThe internal EEC is: %s\nThe active EEC is: %s' % (
str(eec), str(int_eec), str(active_eec))
wx.MessageBox(message, 'Info', wx.OK | wx.ICON_INFORMATION)
def onEEC(self, event):
atom = self.tc2.GetValue()
orbital = self.tc3.GetValue()
data = cas.open_file(self.tc0.GetValue())
start, end, nel, norb = cas.get_active(data)
LCO = cas.get_LCO(data)
comp = cas.get_spec_orb(LCO,self.tc2.GetValue(),self.tc3.GetValue().lower(),Decimal('0.1'))
orb_dict = cas.create_OrbDict(LCO)
eec = 0
active_eec = 0
ordered = {}
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered,key=lambda key: key)
for orbital in ordered:
percentage = comp[str(orbital)][0][1]
occupation = orb_dict[str(orbital)][1]
eec += Decimal(percentage) * Decimal(occupation)
if orbital in range(int(start),int(end)+1):
active_eec += Decimal(percentage) * Decimal(occupation)
eec = round(eec/100,2)
active_eec = round(active_eec/100,2)
int_eec = eec-active_eec
message = 'The effective electron count (EEC) is: %s\nThe internal EEC is: %s\nThe active EEC is: %s' %(str(eec),str(int_eec),str(active_eec))
wx.MessageBox(message, 'Info', wx.OK | wx.ICON_INFORMATION)
def onActive(self, event):
self.lc.DeleteAllItems()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0, 'Orbital')
self.lc.DeleteColumn(1)
self.lc.InsertColumn(1, 'Occupation Number')
self.lc.SetColumnWidth(0, 115)
self.lc.SetColumnWidth(1, 140)
data = cas.open_file(self.tc0.GetValue())
start, end, nel, norb = cas.get_active(data)
num_items = self.lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
for orbital in range(int(start), int(end) + 1):
self.lc.InsertStringItem(num_items, str(orbital))
self.lc.SetStringItem(num_items, 1, orb_dict[str(orbital)][1])
num_items += 1
def onActive(self, event):
self.lc.DeleteAllItems()
if self.lc.GetColumnCount() == 3:
self.lc.DeleteColumn(2)
self.lc.DeleteColumn(0)
self.lc.InsertColumn(0,'Orbital')
self.lc.DeleteColumn(1)
self.lc.InsertColumn(1,'Occupation Number')
self.lc.SetColumnWidth(0, 115)
self.lc.SetColumnWidth(1, 140)
data = cas.open_file(self.tc0.GetValue())
start, end, nel, norb = cas.get_active(data)
num_items = self.lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
for orbital in range(int(start),int(end)+1):
self.lc.InsertStringItem(num_items, str(orbital))
self.lc.SetStringItem(num_items,1,orb_dict[str(orbital)][1])
num_items += 1
def __init__(self, parent, id, title):
wx.Dialog.__init__(self,
parent,
id,
title,
size=(600, 650),
style=wx.DEFAULT_DIALOG_STYLE)
pnl = wx.Panel(self, -1, style=wx.SIMPLE_BORDER)
hbox1 = wx.BoxSizer(wx.HORIZONTAL)
hbox2 = wx.BoxSizer(wx.HORIZONTAL)
hbox3 = wx.BoxSizer(wx.HORIZONTAL)
hbox4 = wx.BoxSizer(wx.HORIZONTAL)
vbox1 = wx.BoxSizer(wx.VERTICAL)
vbox2 = wx.BoxSizer(wx.VERTICAL)
vbox3 = wx.BoxSizer(wx.VERTICAL)
gridsizer = wx.GridSizer(rows=3, cols=2, hgap=1, vgap=5)
self.oldcalcid_tc = wx.TextCtrl(pnl, size=(150, 20))
self.oldcalcid_tc.SetValue(parent.getCalcID())
self.newcalcid_tc = wx.TextCtrl(pnl, 2, size=(150, 20))
self.newcalcid_tc.SetFocus()
self.oldorb_tc = wx.TextCtrl(pnl, size=(75, 20))
self.neworb_tc = wx.TextCtrl(pnl, size=(75, 20))
self.oldpath_tc = wx.TextCtrl(pnl, size=(300, 20))
self.newpath_tc = wx.TextCtrl(pnl, size=(300, 20))
self.input_tc = wx.TextCtrl(pnl,
size=(300, 300),
style=wx.TE_MULTILINE)
self.oldpath_tc.SetValue(parent.tc0.GetValue())
self.basepath = '\\'.join(
parent.tc0.GetValue().split('\\')[:-1]) + '\\'
self.newpath_tc.SetValue(
'\\'.join(parent.tc0.GetValue().split('\\')[:-1]) + '\\')
self.active_lc = wx.ListCtrl(pnl, 4, style=wx.LC_REPORT)
self.active_lc.InsertColumn(0, 'Orbital')
self.active_lc.InsertColumn(1, 'Occupation Number')
self.active_lc.InsertColumn(2, 'Orbital Type')
self.active_lc.InsertColumn(3, 'Percentage')
self.active_lc.SetColumnWidth(0, 75)
self.active_lc.SetColumnWidth(1, 150)
self.new_lc = wx.ListCtrl(pnl, 5, style=wx.LC_REPORT)
self.new_lc.InsertColumn(0, 'Orbital')
self.new_lc.InsertColumn(1, 'Orbital Type')
self.new_lc.InsertColumn(2, 'Percentage')
self.new_lc.SetColumnWidth(0, 75)
self.new_lc.SetColumnWidth(1, 150)
server_names = servers.getServerNames()
self.computers = wx.ComboBox(pnl,
choices=server_names,
style=wx.CB_READONLY)
if len(server_names) > 0:
self.computers.SetValue(server_names[0])
self.processors_tc = wx.TextCtrl(pnl, size=(40, 20))
self.hours_tc = wx.TextCtrl(pnl, size=(40, 20))
self.memory_tc = wx.TextCtrl(pnl, size=(40, 20))
self.processors_tc.SetValue('32')
self.hours_tc.SetValue('6')
self.memory_tc.SetValue('64')
gridsizer.Add(wx.StaticText(pnl, -1, "#of Processors :"), 0,
wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.processors_tc, 0, wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl, -1, "#of Hours :"), 0, wx.ALIGN_RIGHT,
5)
gridsizer.Add(self.hours_tc, 0, wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl, -1, "Memory in GB :"), 0,
wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.memory_tc, 0, wx.ALIGN_LEFT)
vbox1.Add(pnl, 1, wx.EXPAND | wx.ALL, 3)
hbox1.AddMany([
(wx.StaticText(pnl, -1,
'Current CalcID :'), 0, wx.ALIGN_LEFT | wx.LEFT, 5),
(self.oldcalcid_tc, 0, wx.ALIGN_LEFT | wx.LEFT, 5),
(wx.StaticText(pnl, -1,
'New CalcID :'), 0, wx.ALIGN_LEFT | wx.LEFT, 50),
(self.newcalcid_tc, 2, wx.ALIGN_LEFT | wx.LEFT, 5)
])
hbox2.AddMany([
(self.oldpath_tc, 0, wx.ALIGN_LEFT | wx.LEFT | wx.TOP, 5),
(self.newpath_tc, 0, wx.ALIGN_LEFT | wx.LEFT | wx.TOP, 5)
])
hbox3.AddMany([(wx.StaticText(pnl, -1,
'Active Orbital to Rotate Out :'), 0,
wx.ALIGN_LEFT | wx.LEFT, 5),
(self.oldorb_tc, 0, wx.ALIGN_LEFT | wx.LEFT, 5),
(wx.StaticText(pnl, -1, 'New Orbital to Rotate In :'),
0, wx.ALIGN_LEFT | wx.LEFT, 50),
(self.neworb_tc, 2, wx.ALIGN_LEFT | wx.LEFT, 5)])
hbox4.AddMany([
(wx.Button(pnl, 3,
'Rotate'), 0, wx.ALIGN_LEFT | wx.LEFT | wx.TOP, 5),
(wx.Button(pnl, 6,
'Create Calc'), 0, wx.ALIGN_LEFT | wx.LEFT | wx.TOP, 5),
(wx.Button(pnl, 7,
'Launch'), 0, wx.ALIGN_LEFT | wx.LEFT | wx.TOP, 5),
(self.computers, 8, wx.EXPAND | wx.LEFT | wx.TOP, 5)
])
vbox3.AddMany([(gridsizer, 0, wx.ALIGN_LEFT | wx.LEFT, 370),
(hbox4, 0, wx.ALIGN_LEFT | wx.TOP, -30),
(self.active_lc, 0, wx.EXPAND | wx.ALL, 3),
(self.new_lc, 0, wx.EXPAND | wx.ALL, 3),
(self.input_tc, 0, wx.EXPAND | wx.ALL, 3)])
vbox2.Add(hbox1, 0, wx.ALIGN_LEFT | wx.TOP, 10)
vbox2.Add(hbox2, 0, wx.ALIGN_LEFT | wx.TOP, 10)
vbox2.Add(hbox3, 0, wx.ALIGN_LEFT | wx.TOP, 10)
vbox2.Add(vbox3, 0, wx.ALIGN_LEFT | wx.TOP, 10)
pnl.SetSizer(vbox2)
data = cas.open_file(parent.tc0.GetValue())
start, end, nel, norb = cas.get_active(data)
old_num_items = self.active_lc.GetItemCount()
new_num_items = self.new_lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
comp = cas.get_d_orbitals(LCO, Decimal(parent.tc1.GetValue()))
for orbital in range(int(start), int(end) + 1):
self.active_lc.InsertStringItem(old_num_items, str(orbital))
self.active_lc.SetStringItem(old_num_items, 1,
orb_dict[str(orbital)][1])
old_num_items += 1
ordered = {}
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered, key=lambda key: key)
for number in ordered:
orbitals = comp[str(number)]
for orb in orbitals:
self.new_lc.InsertStringItem(new_num_items, str(number))
self.new_lc.SetStringItem(new_num_items, 1, orb[0])
self.new_lc.SetStringItem(new_num_items, 2, orb[1])
new_num_items += 1
self.newcalcid_tc.Bind(wx.EVT_TEXT, self.onNewCalcID, id=2)
self.Bind(wx.EVT_BUTTON, self.onRotateEvent, id=3)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onOldOrb, id=4)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onNewOrb, id=5)
self.Bind(wx.EVT_BUTTON, self.onCreateCalcEvent, id=6)
self.Bind(wx.EVT_BUTTON, self.onLaunch, id=7)
def __init__(self,parent, id, title):
wx.Dialog.__init__(self,parent,id,title,size = (600,650), style=wx.DEFAULT_DIALOG_STYLE)
pnl = wx.Panel(self,-1,style=wx.SIMPLE_BORDER)
hbox1 = wx.BoxSizer(wx.HORIZONTAL)
hbox2 = wx.BoxSizer(wx.HORIZONTAL)
hbox3 = wx.BoxSizer(wx.HORIZONTAL)
hbox4 = wx.BoxSizer(wx.HORIZONTAL)
vbox1 = wx.BoxSizer(wx.VERTICAL)
vbox2 = wx.BoxSizer(wx.VERTICAL)
vbox3 = wx.BoxSizer(wx.VERTICAL)
gridsizer = wx.GridSizer(rows = 3,cols=2, hgap = 1, vgap = 5)
self.oldcalcid_tc = wx.TextCtrl(pnl,size = (150,20))
self.oldcalcid_tc.SetValue(parent.getCalcID())
self.newcalcid_tc = wx.TextCtrl(pnl,2,size = (150,20))
self.newcalcid_tc.SetFocus()
self.oldorb_tc = wx.TextCtrl(pnl,size=(75,20))
self.neworb_tc = wx.TextCtrl(pnl,size=(75,20))
self.oldpath_tc = wx.TextCtrl(pnl, size = (300,20))
self.newpath_tc = wx.TextCtrl(pnl, size = (300,20))
self.input_tc = wx.TextCtrl(pnl, size = (300,300), style=wx.TE_MULTILINE)
self.oldpath_tc.SetValue(parent.tc0.GetValue())
self.basepath = '\\'.join(parent.tc0.GetValue().split('\\')[:-1])+'\\'
self.newpath_tc.SetValue('\\'.join(parent.tc0.GetValue().split('\\')[:-1])+'\\')
self.active_lc = wx.ListCtrl(pnl,4,style=wx.LC_REPORT)
self.active_lc.InsertColumn(0, 'Orbital')
self.active_lc.InsertColumn(1, 'Occupation Number')
self.active_lc.InsertColumn(2, 'Orbital Type')
self.active_lc.InsertColumn(3, 'Percentage')
self.active_lc.SetColumnWidth(0,75)
self.active_lc.SetColumnWidth(1,150)
self.new_lc = wx.ListCtrl(pnl,5,style=wx.LC_REPORT)
self.new_lc.InsertColumn(0, 'Orbital')
self.new_lc.InsertColumn(1, 'Orbital Type')
self.new_lc.InsertColumn(2, 'Percentage')
self.new_lc.SetColumnWidth(0,75)
self.new_lc.SetColumnWidth(1,150)
server_names = servers.getServerNames()
self.computers = wx.ComboBox(pnl,choices=server_names,style=wx.CB_READONLY)
if len(server_names) > 0:
self.computers.SetValue(server_names[0])
self.processors_tc = wx.TextCtrl(pnl,size=(40,20))
self.hours_tc = wx.TextCtrl(pnl,size=(40,20))
self.memory_tc = wx.TextCtrl(pnl,size =(40,20))
self.processors_tc.SetValue('32')
self.hours_tc.SetValue('6')
self.memory_tc.SetValue('64')
gridsizer.Add(wx.StaticText(pnl,-1,"#of Processors :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.processors_tc,0,wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl,-1,"#of Hours :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.hours_tc,0,wx.ALIGN_LEFT)
gridsizer.Add(wx.StaticText(pnl,-1,"Memory in GB :"), 0, wx.ALIGN_RIGHT, 5)
gridsizer.Add(self.memory_tc,0,wx.ALIGN_LEFT)
vbox1.Add(pnl, 1, wx.EXPAND | wx.ALL, 3)
hbox1.AddMany([(wx.StaticText(pnl, -1, 'Current CalcID :'), 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(self.oldcalcid_tc, 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(wx.StaticText(pnl, -1, 'New CalcID :'), 0, wx.ALIGN_LEFT|wx.LEFT, 50),
(self.newcalcid_tc, 2, wx.ALIGN_LEFT|wx.LEFT, 5)])
hbox2.AddMany([(self.oldpath_tc,0,wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5),
(self.newpath_tc,0,wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5)])
hbox3.AddMany([(wx.StaticText(pnl, -1, 'Active Orbital to Rotate Out :'), 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(self.oldorb_tc, 0, wx.ALIGN_LEFT|wx.LEFT, 5),
(wx.StaticText(pnl, -1, 'New Orbital to Rotate In :'), 0, wx.ALIGN_LEFT|wx.LEFT, 50),
(self.neworb_tc, 2, wx.ALIGN_LEFT|wx.LEFT, 5)])
hbox4.AddMany([(wx.Button(pnl, 3, 'Rotate'), 0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP, 5),
(wx.Button(pnl,6, 'Create Calc'),0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP,5),
(wx.Button(pnl,7, 'Launch'),0, wx.ALIGN_LEFT|wx.LEFT|wx.TOP,5),
(self.computers, 8, wx.EXPAND|wx.LEFT|wx.TOP,5)])
vbox3.AddMany([(gridsizer,0,wx.ALIGN_LEFT|wx.LEFT,370),
(hbox4,0,wx.ALIGN_LEFT|wx.TOP,-30),
(self.active_lc,0,wx.EXPAND|wx.ALL,3),
(self.new_lc,0,wx.EXPAND|wx.ALL,3),
(self.input_tc,0,wx.EXPAND|wx.ALL,3)])
vbox2.Add(hbox1,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(hbox2,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(hbox3,0,wx.ALIGN_LEFT|wx.TOP, 10)
vbox2.Add(vbox3,0,wx.ALIGN_LEFT|wx.TOP, 10)
pnl.SetSizer(vbox2)
data = cas.open_file(parent.tc0.GetValue())
start,end,nel,norb = cas.get_active(data)
old_num_items = self.active_lc.GetItemCount()
new_num_items = self.new_lc.GetItemCount()
LCO = cas.get_LCO(data)
orb_dict = cas.create_OrbDict(LCO)
comp = cas.get_d_orbitals(LCO,Decimal(parent.tc1.GetValue()))
for orbital in range(int(start),int(end)+1):
self.active_lc.InsertStringItem(old_num_items, str(orbital))
self.active_lc.SetStringItem(old_num_items,1,orb_dict[str(orbital)][1])
old_num_items += 1
ordered = {}
for k in comp.iterkeys():
ordered[int(k)] = comp[k]
ordered = sorted(ordered,key=lambda key: key)
for number in ordered:
orbitals = comp[str(number)]
for orb in orbitals:
self.new_lc.InsertStringItem(new_num_items,str(number))
self.new_lc.SetStringItem(new_num_items,1,orb[0])
self.new_lc.SetStringItem(new_num_items,2,orb[1])
new_num_items += 1
self.newcalcid_tc.Bind(wx.EVT_TEXT, self.onNewCalcID, id=2)
self.Bind(wx.EVT_BUTTON, self.onRotateEvent, id=3)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onOldOrb, id=4)
self.Bind(wx.EVT_LIST_ITEM_ACTIVATED, self.onNewOrb, id=5)
self.Bind(wx.EVT_BUTTON, self.onCreateCalcEvent, id = 6)
self.Bind(wx.EVT_BUTTON, self.onLaunch, id = 7)