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from ase.calculators.calculator import ReadError
import os.path as op
import numpy as np
from ase.units import Hartree
def parse_xray(filename):
#filename = self.label + '/deMon.xry'
if op.isfile(filename):
with open(filename, 'r') as fd:
lines = fd.readlines()
mode = lines[0].split()[0]
ntrans = int(lines[0].split()[1])
E_trans = []
osc_strength = []
trans_dip = []
for i in range(1, ntrans + 1):
tokens = lines[i].split()
E_trans.append(float(tokens[0]))
osc_strength.append(
float(tokens[1].replace('D', 'e')))
dip1 = float(tokens[3].replace('D', 'e'))
dip2 = float(tokens[4].replace('D', 'e'))
dip3 = float(tokens[5].replace('D', 'e'))
trans_dip.append([dip1, dip2, dip3])
return mode, ntrans, np.array(E_trans) * Hartree, np.array(osc_strength), np.array(trans_dip)
else:
raise ReadError('The file {0} does not exist'
.format(filename))
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