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)