def read_element(filename, symbol, format=None):
"""
Read element data from files.
Parameters:
-----------
fileobj: filename of file-object to read from
symbol: chemical symbol of the element
"""
if format is None:
format = filetype(filename)
if format == 'elm':
from hotbit.io.native import read_element_from_elm
return read_element_from_elm(filename, symbol)
if format == 'skf':
from hotbit.io.dftb import read_element_from_skf
return read_element_from_skf(filename, symbol)
raise RuntimeError('File format "'+format+'" not recognized!')
try:
parf = open(argv[1] + '_' + argv[2] + '.par')
elmf = open(argv[1] + '.elm')
except:
parf = open(argv[2] + '_' + argv[1] + '.par')
# Read line-by-line (needed for repulsive term)
tmp = parf.readlines()
for carousel in [(argv[1], argv[2]), (argv[2], argv[1])]:
# Open Outfile
skff = open(carousel[0] + '-' + carousel[1] + '.skf', 'w')
# Read relevant data (A-B and B-A is different!)
elmdat = native.read_element_from_elm(elmf, argv[1])
pardat = native.read_HS_from_par(parf, carousel[0], carousel[1])
# Generate DFTBplus format string
print 'Reading in Hotbit Metadata and repulsive potential'
header = generate_DFTBplus_header(elmdat,
pardat,
argv[1] == argv[2]) + \
generate_DFTBplus_repulsion(tmp,
DEBUG=False)
skff.write(header)
skff.close()
# Close files
parf.close()
elmf = open(argv[1] + '.elm')
except:
parf = open(argv[2] + '_' + argv[1] + '.par')
# Read line-by-line (needed for repulsive term)
tmp = parf.readlines()
for carousel in [(argv[1], argv[2]), (argv[2], argv[1])]:
# Open Outfile
skff = open(carousel[0] + '-' + carousel[1] + '.skf', 'w')
# Read relevant data (A-B and B-A is different!)
elmdat = native.read_element_from_elm(elmf, argv[1])
pardat = native.read_HS_from_par(parf, carousel[0], carousel[1])
# Generate DFTBplus format string
print 'Reading in Hotbit Metadata and repulsive potential'
header = generate_DFTBplus_header(elmdat,
pardat,
argv[1] == argv[2]) + \
generate_DFTBplus_repulsion(tmp,
DEBUG=False)
skff.write(header)
skff.close()
# Close files
parf.close()