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 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
