How to use the zeo.netstorage.AtomNetwork function in ZEO
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materialsproject / pymatgen / pymatgen / io / zeopp.py View on Github 
Returns:
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:Returns:
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:with ScratchDir('.'):
name = "temp_zeo1"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_file = None
rad_flag = False
if rad_dict:
rad_file = name + ".rad"
rad_flag = True
with open(rad_file, 'w+') as fp:
for el in rad_dict.keys():
fp.write("{} {}\n".format(el, rad_dict[el].real))
atmnet = AtomNetwork.read_from_CSSR(
zeo_inp_filename, rad_flag=rad_flag, rad_file=rad_file)
vornet, vor_edge_centers, vor_face_centers = \
atmnet.perform_voronoi_decomposition()
vornet.analyze_writeto_XYZ(name, probe_rad, atmnet)
voro_out_filename = name + '_voro.xyz'
voro_node_mol = ZeoVoronoiXYZ.from_file(voro_out_filename).molecule
species = ["X"] * len(voro_node_mol.sites)
coords = []
prop = []
for site in voro_node_mol.sites:
coords.append(list(site.coords))
prop.append(site.properties['voronoi_radius'])
lattice = Lattice.from_lengths_and_angles(
structure.lattice.abc, structure.lattice.angles)with ScratchDir('.'):
name = "temp_zeo1"
zeo_inp_filename = name + ".cssr"
ZeoCssr(structure).write_file(zeo_inp_filename)
rad_file = None
rad_flag = False
if rad_dict:
rad_file = name + ".rad"
rad_flag = True
with open(rad_file, 'w+') as fp:
for el in rad_dict.keys():
fp.write("{} {}\n".format(el, rad_dict[el].real))
atmnet = AtomNetwork.read_from_CSSR(
zeo_inp_filename, rad_flag=rad_flag, rad_file=rad_file)
vornet, vor_edge_centers, vor_face_centers = \
atmnet.perform_voronoi_decomposition()
vornet.analyze_writeto_XYZ(name, probe_rad, atmnet)
voro_out_filename = name + '_voro.xyz'
voro_node_mol = ZeoVoronoiXYZ.from_file(voro_out_filename).molecule
species = ["X"] * len(voro_node_mol.sites)
coords = []
prop = []
for site in voro_node_mol.sites:
coords.append(list(site.coords))
prop.append(site.properties['voronoi_radius'])
lattice = Lattice.from_lengths_and_angles(
structure.lattice.abc, structure.lattice.angles)ZEO
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