Class to handle reading unmerged MTZ files: this class does not write MTZ files. More...
#include <mtz_unmerge_io.hh>
Public Member Functions | |
| MtzUnmrgFile () | |
| Constructor: does nothing. | |
| ~MtzUnmrgFile () | |
| Destructor: close any file that was left open. | |
| bool | open_read (const std::string filename_in) |
| Open a file for read access, returns true if OK. | |
| void | close_read () |
| Close a file after reading. | |
| FileRead | FillHklList (const std::string &mtzname, std::string &output, const int &verbose, hkl_unmerge_list &hkl_list) |
| Fill hkl_list with default options, select everything. | |
| FileRead | AddHklList (const int &fileSeries, const std::string &mtzname, file_select &file_sel, col_controls &column_selection, MtzIO::column_labels &column_list, const all_controls &controls, const scala::PxdName &InputPxdName, const scala::Scell &cell, const double &cellTolerance, std::string &output, const int &verbose, hkl_unmerge_list &hkl_list) |
| Add this file to an hkl_unmerge_list object. | |
| int | Nrec () const |
| Return number of reflections in file. | |
| int | Ncols () const |
| Return number of columns in file. | |
| bool | Sorted () const |
| Return true if file is sorted. | |
| bool | Merged () const |
| True if file is merged. | |
| scala::SpaceGroup | Spacegroup () const |
| return spacegroup | |
| std::vector< Batch > | BatchList () |
| return batch list for all batches in file | |
| scala::Scell | Cell () const |
| return cell | |
| CMtz::MTZ * | mtz_file () const |
| Return mtz structure. | |
| ResoRange | ResRangeFile () const |
| Return resolution range in file. | |
| ResoRange | ResRange () const |
| Accepted resolution range. | |
| void | Rewind () |
| reset to beginning of file for RRefl | |
| bool | Rrefl (std::vector< float > &cols, std::vector< bool > &col_mnf) |
| Read one record from MTZ file (raw data return). | |
| bool | get_dataset (const int &kdataset, Xdataset &this_dataset) const |
| bool | get_batch (const int &kbatch, CMtz::MTZBAT &this_batch) const |
| std::string | get_title () const |
| Return title. | |
| std::string | FilenameIn () const |
| Return filename. | |
| column_select | ColumnSelect () const |
| Return column numbers and flags. | |
| column_labels | ColumnLabels () const |
Class to handle reading unmerged MTZ files: this class does not write MTZ files.
| MtzIO::MtzUnmrgFile::MtzUnmrgFile | ( | ) |
Constructor: does nothing.
Constructing an MtzUnmrgFile does nothing except flag the object as not attached to any file for either input or output
| MtzIO::MtzUnmrgFile::~MtzUnmrgFile | ( | ) |
Destructor: close any file that was left open.
Close any files which were left open.
| FileRead MtzIO::MtzUnmrgFile::AddHklList | ( | const int & | fileSeries, | |
| const std::string & | mtzname, | |||
| file_select & | file_sel, | |||
| col_controls & | column_selection, | |||
| MtzIO::column_labels & | column_list, | |||
| const all_controls & | controls, | |||
| const scala::PxdName & | InputPxdName, | |||
| const scala::Scell & | cell, | |||
| const double & | cellTolerance, | |||
| std::string & | output, | |||
| const int & | verbose, | |||
| hkl_unmerge_list & | hkl_list | |||
| ) |
Add this file to an hkl_unmerge_list object.
1. If the hkl_list object is empty, put all data from this MTZ file into hkl_list, but leave it open 2. If the hkl_list object is NOT empty, check if the new file is compatible with the current list (a) If it is compatible, add this file into hkl_list, but leave it open (b) If it is not compatible, close MTZ file & return
Returns true if the MTZ file has been read, false if it is incompatible On entry:
| fileSeries | index number for file or file-series (from 1) for batch exclusion in file_sel | |
| mtzname | name of MTZ file (or logical name) | |
| file_sel | flags for general selection
| |
| column_selection | flags for column selection
| |
| column_list | list of column names wanted by the program | |
| controls | run controls, partial controls | |
| InputPxdName | PXD name to override dataset information from MTZ file (forces one dataset) | |
| output | output string for printing | |
| verbose | set verbosity level = 0 silent, = +1 usual summary >= +2 debug |
On exit:
| hkl_list | has been filled or appended to, but not closed Subsequent calls are needed to "CloseDatasetBatch" & "close_part_list" |
| bool MtzIO::MtzUnmrgFile::get_batch | ( | const int & | kbatch, | |
| CMtz::MTZBAT & | this_batch | |||
| ) | const |
Get kbatch'th batch in batch list Returns false if non-existent
| bool MtzIO::MtzUnmrgFile::get_dataset | ( | const int & | kdataset, | |
| Xdataset & | this_dataset | |||
| ) | const |
Get kdataset'th dataset in crystal/dataset list Returns false if non-existent
| bool MtzIO::MtzUnmrgFile::open_read | ( | const std::string | filename_in | ) |
Open a file for read access, returns true if OK.
The file is opened for reading. This MtzUnmrgFile object will remain attached to this file until it is closed. Until that occurs, no other file may be opened with this object, however another MtzUnmrgFile object could be used to access another file.
| filename_in | The input filename or pathname. |
1.6.3
