def main():
def str_examples():
examples = """
Usage example:\n
cif2spg.py silicon.cif => Open CIF file and visualize info on the spacegroup.
cif2spg.py -g silicon.cif => Same as above but use the GUI.
"""
return examples
def show_examples_and_exit(err_msg=None, error_code=1):
"""Display the usage of the script."""
sys.stderr.write(str_examples())
if err_msg:
sys.stderr.write("Fatal Error\n" + err_msg + "\n")
sys.exit(error_code)
parser = argparse.ArgumentParser(epilog=str_examples(), formatter_class=argparse.RawDescriptionHelpFormatter)
parser.add_argument('cif_file', nargs=1, help="CIF File")
parser.add_argument('-g', '--gui', action="store_true", help="Enable GUI")
# Parse command line.
try:
options = parser.parse_args()
except:
show_examples_and_exit(error_code=1)
cif_file = options.cif_file[0]
structure = abilab.Structure.from_file(cif_file)
#print(structure.to_abivars())
finder = SymmetryFinder(structure, symprec=1e-5, angle_tolerance=5)
data = finder.get_symmetry_dataset()
from pprint import pprint
if not options.gui:
pprint(data)
else:
from StringIO import StringIO
import wx
from abipy.gui.editor import SimpleTextViewer
stream = StringIO()
pprint(data, stream=stream)
stream.seek(0)
text = "".join(stream)
app = wx.App()
frame = SimpleTextViewer(None, text=text)
frame.Show()
app.MainLoop()
return 0
def OnShow(self, event):
s = self._convert()
SimpleTextViewer(self, text=s, title=self.structure.formula).Show()
def task_show_deps(parent, task):
"""Show the dependencies of the task."""
text = task.str_deps()
SimpleTextViewer(parent, text).Show()
def show_history(parent, task):
"""Show the history of the task."""
text = "\n".join(task.history)
SimpleTextViewer(parent, text).Show()
def OnShowInput(self, event):
"""Show the fftprof input in an external window."""
fft_input = self.MakeInput()
SimpleTextViewer(self, fft_input).Show()
