gemmi::Mtz struct
#include <gemmi/mtz.hpp>

Contents

Public types

struct Batch
struct Column
struct Dataset

Public static functions

static auto skip_word(const char* line) -> const char*
static auto read_cell_parameters(const char* line) -> UnitCell

Constructors, destructors, conversion operators

Mtz() defaulted
Mtz(Mtz&& o) noexcept
Mtz(Mtz const&) deleted

Public functions

auto operator=(Mtz&& o) -> Mtz& noexcept
auto operator=(Mtz const&) -> Mtz& deleted
auto resolution_high() const -> double
auto resolution_low() const -> double
auto get_cell(int dataset = -1) -> UnitCell&
auto get_cell(int dataset = -1) const -> const UnitCell&
auto last_dataset() -> Dataset&
auto dataset(int id) -> Dataset&
auto dataset(int id) const -> const Dataset&
auto dataset_with_name(const std::string& name) -> Dataset*
auto dataset_with_name(const std::string& label) const -> const Dataset*
auto count(const std::string& label) const -> int
auto column_with_label(const std::string& label, const Dataset* ds = nullptr) -> Column*
auto column_with_label(const std::string& label, const Dataset* ds = nullptr) const -> const Column*
auto get_column_with_label(const std::string& label, const Dataset* ds = nullptr) const -> const Column&
auto columns_with_type(char type) const -> std::vector<const Column*>
auto has_data() const -> bool
void extend_min_max_1_d2(const UnitCell& uc, double& min, double& max) const
auto calculate_min_max_1_d2() const -> std::array<double, 2>
void update_reso()
void toggle_endiannes()
template<typename Stream>
void read_first_bytes(Stream& stream)
void warn(const std::string& text)
template<typename Stream>
void seek_headers(Stream& stream)
template<typename Stream>
void read_main_headers(Stream& stream)
template<typename Stream>
void read_history_and_batch_headers(Stream& stream)
void setup_spacegroup()
template<typename Stream>
void read_raw_data(Stream& stream)
template<typename Stream>
void read_all_headers(Stream& stream)
template<typename Stream>
void read_stream(Stream&& stream, bool with_data)
void read_file(const std::string& path)
template<typename Input>
void read_input(Input&& input, bool with_data)
auto sorted_row_indices() const -> std::vector<int>
void apply_isym()
auto add_dataset(const std::string& name) -> Dataset&
auto add_column(const std::string& label, char type, int dataset_id = -1, int pos = -1) -> Column&
void expand_data_rows(int added)
void set_data(const float* new_data, int n)
void write_to_stream(std::FILE* stream) const
void write_to_file(const std::string& path) const

Public variables

bool same_byte_order
std::int32_t header_offset
std::string version_stamp
std::string title
int nreflections
std::array<int, 5> sort_order
double min_1_d2
double max_1_d2
float valm
int nsymop
UnitCell cell
int spacegroup_number
std::string spacegroup_name
std::vector<Op> symops
const SpaceGroup* spacegroup
std::vector<Dataset> datasets
std::vector<Column> columns
std::vector<Batch> batches
std::vector<std::string> history
std::vector<float> data
FILE* warnings