|
| | Mtz (bool with_base=false) |
| |
| | Mtz (Mtz &&o) noexcept |
| |
| Mtz & | operator= (Mtz &&o) noexcept |
| |
| | Mtz (const Mtz &o) |
| |
| Mtz & | operator= (Mtz const &)=delete |
| |
| void | add_base () |
| |
| double | resolution_high () const |
| |
| double | resolution_low () const |
| |
| UnitCell & | get_cell (int dataset=-1) |
| |
| const UnitCell & | get_cell (int dataset=-1) const |
| |
| void | set_cell_for_all (const UnitCell &new_cell) |
| |
| UnitCellParameters | get_average_cell_from_batch_headers (double *rmsd) const |
| |
| void | set_spacegroup (const SpaceGroup *new_sg) |
| |
| Dataset & | last_dataset () |
| |
| Dataset & | dataset (int id) |
| |
| const Dataset & | dataset (int id) const |
| |
| Dataset * | dataset_with_name (const std::string &name) |
| |
| const Dataset * | dataset_with_name (const std::string &label) const |
| |
| int | count (const std::string &label) const |
| |
| int | count_type (char type) const |
| |
| Column * | column_with_label (const std::string &label, const Dataset *ds=nullptr, char type=' *') |
| |
| const Column * | column_with_label (const std::string &label, const Dataset *ds=nullptr, char type=' *') const |
| |
| const Column & | get_column_with_label (const std::string &label, const Dataset *ds=nullptr) const |
| |
| std::vector< const Column * > | columns_with_type (char type) const |
| |
| std::vector< int > | positions_of_columns_with_type (char col_type) const |
| |
| std::vector< std::pair< int, int > > | positions_of_plus_minus_columns () const |
| |
| const Column * | column_with_one_of_labels (std::initializer_list< const char * > labels, char type=' *') const |
| | the order of labels matters
|
| |
| Column * | column_with_type_and_any_of_labels (char type, std::initializer_list< const char * > labels) |
| | the order of labels doesn't matter
|
| |
| Column * | rfree_column () |
| |
| const Column * | rfree_column () const |
| |
| Column * | imean_column () |
| |
| const Column * | imean_column () const |
| |
| Column * | iplus_column () |
| |
| const Column * | iplus_column () const |
| |
| Column * | iminus_column () |
| |
| const Column * | iminus_column () const |
| |
| bool | has_data () const |
| |
| bool | is_merged () const |
| |
| std::array< double, 2 > | calculate_min_max_1_d2 () const |
| | Calculates min/max for all combinations of reflections and unit cells, where unit cells are a global CELL and per-dataset DCELL.
|
| |
| void | update_reso () |
| |
| void | toggle_endianness () |
| |
| void | read_first_bytes (AnyStream &stream) |
| |
| void | read_main_headers (AnyStream &stream, std::vector< std::string > *save_headers) |
| | read headers until END
|
| |
| void | read_history_and_batch_headers (AnyStream &stream) |
| | read the part between END and MTZENDOFHEADERS
|
| |
| void | setup_spacegroup () |
| |
| void | read_raw_data (AnyStream &stream, bool do_read=true) |
| |
| void | read_all_headers (AnyStream &stream) |
| |
| void | read_stream (AnyStream &stream, bool with_data) |
| |
| void | read_file (const std::string &path) |
| |
| template<typename Input > |
| void | read_input (Input &&input, bool with_data) |
| |
| void | read_file_gz (const std::string &path, bool with_data=true) |
| | the same as read_input(MaybeGzipped(path), with_data)
|
| |
| std::vector< int > | sorted_row_indices (int use_first=3) const |
| |
| bool | sort (int use_first=3) |
| |
| Miller | get_hkl (size_t offset) const |
| |
| void | set_hkl (size_t offset, const Miller &hkl) |
| |
| size_t | find_offset_of_hkl (const Miller &hkl, size_t start=0) const |
| | Returns offset of the first hkl or (size_t)-1. Can be slow.
|
| |
| void | ensure_asu (bool tnt_asu=false) |
| | (for merged MTZ only) change HKL to ASU equivalent, adjust phases, etc
|
| |
| void | reindex (const Op &op) |
| | Reindex data, usually followed by ensure_asu(). Outputs messages through logger.
|
| |
| void | expand_to_p1 () |
| | Change symmetry to P1 and expand reflections.
|
| |
| bool | switch_to_original_hkl () |
| | (for unmerged MTZ only) change HKL according to M/ISYM
|
| |
| bool | switch_to_asu_hkl () |
| | (for unmerged MTZ only) change HKL to ASU equivalent and set ISYM
|
| |
| Dataset & | add_dataset (const std::string &name) |
| |
| Column & | add_column (const std::string &label, char type, int dataset_id, int pos, bool expand_data) |
| |
| Column & | replace_column (size_t dest_idx, const Column &src_col, const std::vector< std::string > &trailing_cols={}) |
| |
| Column & | copy_column (int dest_idx, const Column &src_col, const std::vector< std::string > &trailing_cols={}) |
| |
| void | remove_column (size_t idx) |
| |
| template<typename Func > |
| void | remove_rows_if (Func condition) |
| |
| void | expand_data_rows (size_t added, int pos_=-1) |
| |
| void | set_data (const float *new_data, size_t n) |
| |
| void | write_to_cstream (std::FILE *stream) const |
| |
| void | write_to_string (std::string &str) const |
| |
| void | write_to_file (const std::string &path) const |
| |
| size_t | size_to_write () const |
| |
| size_t | write_to_buffer (char *buf, size_t maxlen) const |
| |
Definition at line 71 of file mtz.hpp.
Public Attributes inherited from gemmi::MtzMetadata