def __init__(self, cell, symmetry, sg_number, dmin, dmax, columns, filename): assert isinstance(columns[0], tuple) Cell.__init__(self, cell, symmetry) self.sg_number = sg_number self.dmin = dmin self.dmax = dmax assert dmin >= dmax # yes, min > max here self.columns = OrderedDict(columns) self.filename = filename
def __init__(self, cryst1_line): assert cryst1_line.startswith("CRYST1") a = float(cryst1_line[6:15]) b = float(cryst1_line[15:24]) c = float(cryst1_line[24:33]) alpha = float(cryst1_line[33:40]) beta = float(cryst1_line[40:47]) gamma = float(cryst1_line[47:54]) symmetry = cryst1_line[55:66].strip() Cell.__init__(self, (a, b, c, alpha, beta, gamma), symmetry) self.has_hetatm_x = None
def __init__(self, cryst1_line): assert cryst1_line.startswith('CRYST1') a = float(cryst1_line[6:15]) b = float(cryst1_line[15:24]) c = float(cryst1_line[24:33]) alpha = float(cryst1_line[33:40]) beta = float(cryst1_line[40:47]) gamma = float(cryst1_line[47:54]) symmetry = cryst1_line[55:66].strip() Cell.__init__(self, (a, b, c, alpha, beta, gamma), symmetry) self.has_hetatm_x = None
def __init__(self, entry): Cell.__init__(self, entry[2:8], symmetry=entry[1]) self.pdb_id = entry[0] self.uniprot_src = entry[8] # we may have a homolog of uniprot entry