def load_centers(iterable):
dict_ = CIDict()
for row in iterable:
if row[0] != '':
dict_.update({row[0]:row[1]})
for key, value in dict_.items():
# Turns '(1,2,3)' etc, that is, textual representations of vectors,
# into Vector objects. Will cut off the last digit of the third
# componant, but I don't care because the third componant will
# always be 0.0
dict_[key] = np.array([float(y[:-1]) for y in value[1:].split()])
return dict_
def moments(path, selections, centers):
with open('published params.csv', 'rb') as f:
reader = csv.reader(f)
new_calc = ezb.Calculator(reader, normalize = False)
moments = CIDict()
for name in structures.keys():
if name.upper() == '1QD5':
continue
moments.update({name:
ezb.moment(structures[name], selections[name],
centers[name], new_calc,
paramless_option = '0',
old_style_gly = True) })
with open(path, 'wb') as f:
target = csv.writer(f)
for name, moment in moments.items():
row = [name.upper()] + [str(component) for component in moment]
target.writerow(row)
