def load_feff_dat(filename):
xk = []
cdelta = []
afeff = []
phfeff = []
redfac = []
xlam = []
rep = []
atoms = Atoms()
atoms.set_pbc((False,False,False))
path_section = False
atoms_section = False
data_section = False
f = open(filename)
for line in f:
line = line.strip()
fields = line.split()
if "genfmt" in line:
path_section = True
continue
if fields[0] == "x" and fields[1] == "y" and fields[2] == "z":
atoms_section = True
path_section = False
continue
if fields[0] == "k" and fields[1] == "real[2*phc]":
data_section = True
atoms_section = False
continue
if path_section:
if "---------------" in line:
continue
reff = float(fields[2])
path_section = False
if atoms_section:
x = float(fields[0])
y = float(fields[1])
z = float(fields[2])
pot = int(fields[3])
atomic_number = int(fields[4])
atoms.append(Atom(symbol=atomic_number, position=(x,y,z),
tag=pot))
if data_section:
fields = [ float(f) for f in fields ]
xk.append(fields[0])
cdelta.append(fields[1])
afeff.append(fields[2])
phfeff.append(fields[3])
redfac.append(fields[4])
xlam.append(fields[5])
rep.append(fields[6])
xk = numpy.array(xk)
cdelta = numpy.array(cdelta)
afeff = numpy.array(afeff)
phfeff = numpy.array(phfeff)
redfac = numpy.array(redfac)
xlam = numpy.array(xlam)
rep = numpy.array(rep)
return {
"atoms":atoms,
"reff":reff,
"xk":xk,
"cdelta":cdelta,
"afeff":afeff,
"phfeff":phfeff,
"redfac":redfac,
"xlam":xlam,
"rep":rep,
}
def load_feff_dat(filename):
xk = []
cdelta = []
afeff = []
phfeff = []
redfac = []
xlam = []
rep = []
atoms = Atoms()
atoms.set_pbc((False,False,False))
path_section = False
atoms_section = False
data_section = False
f = open(filename)
for line in f:
line = line.strip()
fields = line.split()
if "genfmt" in line:
path_section = True
continue
if fields[0] == "x" and fields[1] == "y" and fields[2] == "z":
atoms_section = True
path_section = False
continue
if fields[0] == "k" and fields[1] == "real[2*phc]":
data_section = True
atoms_section = False
continue
if path_section:
if "---------------" in line:
continue
reff = float(fields[2])
path_section = False
if atoms_section:
x = float(fields[0])
y = float(fields[1])
z = float(fields[2])
pot = int(fields[3])
atomic_number = int(fields[4])
atoms.append(Atom(symbol=atomic_number, position=(x,y,z),
tag=pot))
if data_section:
fields = [ float(f) for f in fields ]
xk.append(fields[0])
cdelta.append(fields[1])
afeff.append(fields[2])
phfeff.append(fields[3])
redfac.append(fields[4])
xlam.append(fields[5])
rep.append(fields[6])
xk = numpy.array(xk)
cdelta = numpy.array(cdelta)
afeff = numpy.array(afeff)
phfeff = numpy.array(phfeff)
redfac = numpy.array(redfac)
xlam = numpy.array(xlam)
rep = numpy.array(rep)
return {
"atoms":atoms,
"reff":reff,
"xk":xk,
"cdelta":cdelta,
"afeff":afeff,
"phfeff":phfeff,
"redfac":redfac,
"xlam":xlam,
"rep":rep,
}
