def on_copy_button_clicked_handler(self, *arg):
try:
v1 = float(self.vx_entry.get_text())
except:
msg().error("Wrong x-field in Vector.")
try:
v2 = float(self.vy_entry.get_text())
except:
msg().error("Wrong y-field in Vector.")
try:
v3 = float(self.vz_entry.get_text())
except:
msg().error("Wrong z-field in Vector.")
v = Vector(v1, v2, v3)
if self.system is not None:
if self.system.INITIAL_STRUCTURE is not None:
s = self.system.INITIAL_STRUCTURE
s.setCarthesian()
sel = Selection(self.group_entry.get_text(), s)
l = []
for i in sel.getAtoms():
if i >= 0 and i < len(s):
l.append((s.speciesIndex(i), s[i] + v))
for i, v in l:
s.appendAtom(i, v)
msg().status("OK")
systemlist().notifySystemChanged()
else:
msg().error("No initial structure in the current system.")
else:
msg().error("No system selected.")
def rotate(self):
try:
v1 = float(eval(self.vx_entry.get_text()))
except:
msg().error("Invalid x-field in axis.")
try:
v2 = float(eval(self.vy_entry.get_text()))
except:
msg().error("Invalid y-field in axis.")
try:
v3 = float(eval(self.vz_entry.get_text()))
except:
msg().error("Invalid z-field in axis.")
v = Vector(v1, v2, v3)
try:
o1 = float(eval(self.fromx_entry.get_text()))
except:
msg().error("Invalid x-field in center.")
try:
o2 = float(eval(self.fromy_entry.get_text()))
except:
msg().error("Invalid y-field in center.")
try:
o3 = float(eval(self.fromz_entry.get_text()))
except:
msg().error("Invalid z-field in center.")
o = Vector(o1, o2, o3)
try:
a = float(eval(self.angle_entry.get_text()))
except:
msg().error("Invalid angle.")
a *= pi / 180.0
n = v.normal()
if self.system is not None:
if self.system.INITIAL_STRUCTURE is not None:
s = self.system.INITIAL_STRUCTURE
s.setCarthesian()
sel = Selection(self.group_entry.get_text(), s)
for i, nx, ny, nz in sel:
d = nx * s.basis[0] + ny * s.basis[1] + nz * s.basis[2]
if i >= 0 and i < len(s):
r = s[i] + d - o
s[i] = cos(a) * r + (
(n * r) *
(1 - cos(a))) * n + sin(a) * r.cross(n) + o - d
msg().status("OK")
systemlist().notifySystemChanged()
else:
msg().error("No initial structure in the current system.")
else:
msg().error("No system selected.")
def on_fromcms_button_clicked_handler(self, *arg):
s = self.getStructure()
sel = Selection(self.group_entry.get_text(), s)
self.setFrom(cms(s, sel))
self.updateV()
def getSelection(self, struct=None):
# print "selection:",self.selection
s = Selection(self.selection, struct)
return s.getAtoms()