def get_void_volume_surfarea(structure,
rad_dict=None,
chan_rad=0.3,
probe_rad=0.1):
"""
Computes the volume and surface area of isolated void using Zeo++.
Useful to compute the volume and surface area of vacant site.
Args:
structure: pymatgen Structure containing vacancy
rad_dict(optional): Dictionary with short name of elements and their
radii.
chan_rad(optional): Minimum channel Radius.
probe_rad(optional): Probe radius for Monte Carlo sampling.
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(f"{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()
if float(fields[1]) > 1:
# raise ValueError("Too many voids")
sa = -1.0
break
if float(fields[1]) == 0:
sa = -1.0
break
sa = float(fields[3])
if not vol or not sa:
raise ValueError("Error in zeo++ output stream")
return vol, sa
def get_void_volume_surfarea(structure, rad_dict=None, chan_rad=0.3,
probe_rad=0.1):
"""
Computes the volume and surface area of isolated void using Zeo++.
Useful to compute the volume and surface area of vacant site.
Args:
structure: pymatgen Structure containing vacancy
rad_dict(optional): Dictionary with short name of elements and their
radii.
chan_rad(optional): Minimum channel Radius.
probe_rad(optional): Probe radius for Monte Carlo sampling.
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)
print vol_str, sa_str
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()
if float(fields[1]) > 1:
#raise ValueError("Too many voids")
sa = -1.0
break
if float(fields[1]) == 0:
sa = -1.0
break
sa = float(fields[3])
if not vol or not sa:
raise ValueError("Error in zeo++ output stream")
return vol, sa
# -*- coding: utf-8 -*-
from zeo.netstorage import AtomNetwork
from zeo.area_volume import volume, surface_area
atmnet = AtomNetwork.read_from_CSSR('MgO_vac1.cssr', rad_file='MgO.rad')
vol_str = volume(atmnet, 0.1, 0.05, 20000)
lines = vol_str.split('\n')
for line in lines:
if 'Number_of_pockets' in line:
print '---------'
print line
print '---------'
vol_str, ha_atmnet = volume(atmnet, 0.1, 0.05, 7000, True)
lines = vol_str.split('\n')
for line in lines:
if 'Number_of_pockets' in line:
print '---------'
print line
print '---------'
#print "--------"
#print vol_str
#print "--------"
sa_str = surface_area(atmnet, 0.1, 0.05, 7000, False)
lines = sa_str.split('\n')
for line in lines:
if 'Number_of_pockets' in line:
print '---------'
print line.split()
print '---------'
#print "--------"
#print sa_str