def reject2(args):
"""
原子が 0 意外を出力
"""
path, pos = args
strs = CVMStrs.from_str_file(path)
tmpstr = []
for structure in strs:
a = structure.label.num_atoms[int(pos)]
if a != 0:
tmpstr.append(structure)
outstr = CVMStrs(tmpstr)
fname = path + "_rejcted"
outstr.make_file(fname)
def reject(path, limit):
"""
条件で構造を絞る
"""
strs = CVMStrs.from_str_file(path)
tmpstr = []
for structure in strs:
a = structure.label.num_atoms[0] / (structure.label.num_atoms[0] +
structure.label.num_atoms[2] +
structure.label.num_atoms[3])
if a != 0 and a < limit:
tmpstr.append(structure)
outstr = CVMStrs(tmpstr)
fname = path + "_rejcted"
outstr.make_file(fname)
def reject_bin(args):
"""
条件で構造を絞る
二元系用
"""
path, limit = args
strs = CVMStrs.from_str_file(path)
tmpstr = []
for structure in strs:
a = structure.label.num_atoms[0] / (structure.label.num_atoms[0] +
structure.label.num_atoms[1])
if a <= limit:
tmpstr.append(structure)
outstr = CVMStrs(tmpstr)
fname = path + "_rejcted"
outstr.make_file(fname)