gemmi.Mtz class

Contents

Classes

class Batch
class Column
class Dataset

Methods

def add_column(self, label: str, type: str, dataset_id: int = -1, pos: int = -1) -> Column
def add_dataset(self, name: str) -> Dataset
def column_labels(self, /) -> typing.List[str]
def column_with_label(self, label: str, dataset: Dataset = None) -> Column
def columns_with_type(self, type: str) -> MtzColumnRefs
def count(self, label: str) -> int
def data_fits_into(self, size: typing.List[int[3]]) -> bool
def dataset(self, id: int) -> Dataset
def get_cell(self, dataset: int = -1) -> UnitCell
def get_f_phi_on_grid(self, f: str, phi: str, size: typing.List[int[3]], half_l: bool = False, order: AxisOrder = AxisOrder.XYZ) -> ReciprocalComplexGrid
def get_size_for_hkl(self, min_size: typing.List[int[3]] = [0, 0, 0], sample_rate: float = 0.0) -> typing.List[int[3]]
def get_value_on_grid(self, label: str, size: typing.List[int[3]], half_l: bool = False, order: AxisOrder = AxisOrder.XYZ) -> ReciprocalFloatGrid
def make_1_d2_array(self, dataset: int = -1) -> numpy.ndarray[numpy.float32]
def make_d_array(self, dataset: int = -1) -> numpy.ndarray[numpy.float32]
def resolution_high(self, /) -> float
def resolution_low(self, /) -> float
def set_data(self, array: numpy.ndarray[numpy.float32]) -> None
def switch_to_asu_hkl(self, /) -> bool
def switch_to_original_hkl(self, /) -> bool
def transform_f_phi_to_map(self, f: str, phi: str, min_size: typing.List[int[3]] = [0, 0, 0], exact_size: typing.List[int[3]] = [0, 0, 0], sample_rate: float = 0.0, order: AxisOrder = AxisOrder.XYZ) -> FloatGrid
def update_reso(self, /) -> None
def write_to_file(self, path: str) -> None

Special methods

def __init__(self, /) -> None
def __repr__(self, /) -> str

Properties

batches: MtzBatches get set
cell: UnitCell get set
columns: MtzColumns get set
datasets: MtzDatasets get set
history: typing.List[str] get set
max_1_d2: float get set
min_1_d2: float get set
nreflections: int get set
nsymop: int get set
spacegroup: SpaceGroup get set
title: str get set
valm: float get set