def diff_ecis(brav):
"""
大きな Max Cluster の CVM 計算用に ECIS の index を修正する
使いたい ECI の eci.txt, log.txt を current dirc に配置
また、変更したい大きな Max Cluster で展開した結果の log.txt を
log.txt_cem として current dirc に配置しておく
"""
Ecis.get_diff_clusters('eci.txt', 'log.txt', 'log.txt_cem', brav)
def hos_from_ecis(vac_corr):
""" Calculate heat of solution from eci """
ecis = Ecis.parse_ecitxt('eci.txt')
try:
null = ecis[0]
except KeyError:
null = 0
try:
points = ecis[1]
except KeyError:
points = 0
corr = Fraction(vac_corr)
if corr == 0:
print(points)
else:
print(points - null / corr)
def print_ecis(idx_list, to_quiver):
""" print ecis """
ecis = Ecis.parse_ecitxt('eci.txt')
lines = ''
if idx_list:
keys = [int(x) for x in idx_list.split()]
else:
keys = sorted(ecis.keys())
for i in keys:
try:
lines += '{0}\t{1}\n'.format(i, ecis[i])
except KeyError:
lines += '{0}\t{1}\n'.format(i, 0)
if to_quiver:
values = [x.split()[1] for x in lines.split('\n')[:-1]]
lines = '|'.join(values)
print(lines)