def __init__(self, mode): heme = iPDB.iPDB('./heme.pdb') p = heme.get_Parser() self.st = heme.Structure(p) self.mode = np.loadtxt(mode) self.atoms = self.st.get_atoms() for i, atom in enumerate(self.atoms): atom.coord = self.mode[i] # Bio.PDBのATOMオブジェクトの座標を書き換える self.atoms = self.st.get_atoms() # ここでもう一度self.atomsを定義し直す return
def __init__(self, pdb): self.name = pdb.split('.')[0] heme = iPDB.iPDB(pdb) p = heme.get_Parser() self.st = heme.Structure(p) return