def onViewOrb(self, event):
sys_type = platform.system()
selected = gen.get_Selection(self.lc)
orbital = self.lc.GetItemText(selected[0])
basename = self.tc0.GetValue().split('/')[-1].split('.')[0]
iso = self.tc4.GetValue()
tu = (basename, orbital, iso)
load_string = 'load {0}.xyz\n'.format(*tu)
pos_iso = 'isoSurface pos {2} {0}.mo{1}a.cube\n'.format(*tu)
neg_iso = 'isoSurface neg -{2} {0}.mo{1}a.cube\n'.format(*tu)
with open('moplot.txt', 'w') as f:
f.write(load_string)
f.write(pos_iso)
f.write(neg_iso)
f.write('color $pos red\ncolor $neg blue\n')
if self.status != 0:
try:
running = self.p.poll()
if running == None:
self.p.stdin.write('script moplot.txtt\n')
self.p.stdin.close()
except:
print 'Problem exists with Jmol subprocess'
if sys_type == 'Windows':
self.p = Popen('jmol.jar -I -L -s moplot.txt', shell=True)
self.status = 1
else:
self.p = Popen('java -jar Jmol.jar -I -L -s moplot.txt',
shell=True,
stdout=PIPE,
stdin=PIPE)
self.status = 1
def onViewOrb(self, event):
sys_type = platform.system()
selected = gen.get_Selection(self.lc)
orbital = self.lc.GetItemText(selected[0])
basename = self.tc0.GetValue().split('/')[-1].split('.')[0]
iso = self.tc4.GetValue()
tu = (basename, orbital, iso)
load_string = 'load {0}.xyz\n'.format(*tu)
pos_iso = 'isoSurface pos {2} {0}.mo{1}a.cube\n'.format(*tu)
neg_iso = 'isoSurface neg -{2} {0}.mo{1}a.cube\n'.format(*tu)
with open('moplot.txt','w') as f:
f.write(load_string)
f.write(pos_iso)
f.write(neg_iso)
f.write('color $pos red\ncolor $neg blue\n')
if self.status != 0:
try:
running = self.p.poll()
if running == None:
self.p.stdin.write('script moplot.txtt\n')
self.p.stdin.close()
except:
print 'Problem exists with Jmol subprocess'
if sys_type == 'Windows':
self.p = Popen('jmol.jar -I -L -s moplot.txt', shell=True)
self.status = 1
else:
self.p = Popen('java -jar Jmol.jar -I -L -s moplot.txt', shell=True, stdout=PIPE, stdin=PIPE)
self.status = 1
def onDeleteServer(self,event,comp_list):
selected = gen.get_Selection(self.server_lc)
server = self.server_lc.GetItemText(selected[0])
try:
con = lite.connect('cas.sqlite')
cursor = con.cursor()
q ="""DELETE FROM Servers WHERE name = '%s';""" %server
print q
con.execute(q)
con.commit()
except lite.Error, e:
if con:
con.rollback()
print "Error %s:" % e.args[0]
sys.exit(1)
def onDeleteServer(self, event, comp_list):
selected = gen.get_Selection(self.server_lc)
server = self.server_lc.GetItemText(selected[0])
try:
con = lite.connect('cas.sqlite')
cursor = con.cursor()
q = """DELETE FROM Servers WHERE name = '%s';""" % server
print q
con.execute(q)
con.commit()
except lite.Error, e:
if con:
con.rollback()
print "Error %s:" % e.args[0]
sys.exit(1)
def onNewOrb(self, event):
selected = gen.get_Selection(self.new_lc)
self.neworb_tc.SetValue(self.new_lc.GetItemText(selected[0]))
def onOldOrb(self, event):
selected = gen.get_Selection(self.active_lc)
self.oldorb_tc.SetValue(self.active_lc.GetItemText(selected[0]))
def onNewOrb(self,event):
selected = gen.get_Selection(self.new_lc)
self.neworb_tc.SetValue(self.new_lc.GetItemText(selected[0]))
def onOldOrb(self,event):
selected = gen.get_Selection(self.active_lc)
self.oldorb_tc.SetValue(self.active_lc.GetItemText(selected[0]))
