How to use the zeo.area_volume.volume function in ZEO
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materialsproject / pymatgen / pymatgen / io / zeoio.py View on Github 
volume: floating number representing the volume of void
"""
with ScratchDir('.'):
name = "temp_zeo"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_file = None
if rad_dict:
rad_file = name + ".rad"
with open(rad_file, 'w') as fp:
for el in rad_dict.keys():
fp.write("{0} {1}".format(el, rad_dict[el]))
atmnet = AtomNetwork.read_from_CSSR(zeo_inp_filename, True, rad_file)
vol_str = volume(atmnet, 0.3, probe_rad, 10000)
sa_str = surface_area(atmnet, 0.3, probe_rad, 10000)
vol = None
sa = None
for line in vol_str.split("\n"):
if "Number_of_pockets" in line:
fields = line.split()
if float(fields[1]) > 1:
vol = -1.0
break
if float(fields[1]) == 0:
vol = -1.0
break
vol = float(fields[3])
for line in sa_str.split("\n"):
if "Number_of_pockets" in line:
fields = line.split()volume: floating number representing the volume of void
"""
with ScratchDir('.'):
name = "temp_zeo"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_file = None
if rad_dict:
rad_file = name + ".rad"
with open(rad_file, 'w') as fp:
for el in rad_dict.keys():
fp.write("{0} {1}".format(el, rad_dict[el]))
atmnet = AtomNetwork.read_from_CSSR(zeo_inp_filename, True, rad_file)
vol_str = volume(atmnet, 0.3, probe_rad, 10000)
sa_str = surface_area(atmnet, 0.3, probe_rad, 10000)
vol = None
sa = None
for line in vol_str.split("\n"):
if "Number_of_pockets" in line:
fields = line.split()
if float(fields[1]) > 1:
vol = -1.0
break
if float(fields[1]) == 0:
vol = -1.0
break
vol = float(fields[3])
for line in sa_str.split("\n"):
if "Number_of_pockets" in line:
fields = line.split()ZEO
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