GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis
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This object provides access to the data stored on the data file. The first record on the file is the identifier given by the constant data_file_obj_id. The next record is the number of data sets (headers) stored on the file. After that the header of the first (if any) data set follows. More...
Public Member Functions | |
procedure | open => open_data_file |
Opens the file for stream access given its path. If the file does not exist then a new one is created, otherwise the file is opened in the append mode and the existing headers for the data sets are read-in and printed out on screen. More... | |
procedure | get_unit_no => return_unit_no |
Returns the unit number associated with the file. More... | |
procedure | get_file_name => return_path |
Returns the path associated with the file. More... | |
procedure | start_record => start_header_record |
Writes a new header on the file and returns the value first_record which belongs to the new header. This value can be used by other routines to write the actual data to the file starting on the position first_record. Each record must be terminated by a call to close_record with the values corresponding to the starting and final positions of the actual data record. More... | |
procedure | close_record => close_header_record |
Completes the given record given its header and the positions of the start and end of the data record. More... | |
procedure | remove_last_record |
Removes the last header from the file: this can be useful when working with files that contain a broken last record. More... | |
procedure | print_headers => print_header_records |
Prints on the screen the header data. More... | |
procedure | find_header => find_data_start |
Attempts to find the specified header and returns the positions of start and end of the corresponding data record. More... | |
procedure | get_header_containing => get_data_header_containing_strings |
Returns the header containing the specified strings. Returns 0 if a unique matching header has been found and returns a non-zero number (error number) if not. More... | |
procedure | get_header => get_data_header |
Returns the header with the given sequence number. More... | |
procedure | get_no_headers => get_headers |
Returns the number of headers on the file. More... | |
procedure | close => close_data_file |
Closes the data file. More... | |
Public Attributes | |
character(len=line_len) | identifier |
Data file version. More... | |
This object provides access to the data stored on the data file. The first record on the file is the identifier given by the constant data_file_obj_id. The next record is the number of data sets (headers) stored on the file. After that the header of the first (if any) data set follows.
procedure data_file_gbl::data_file_obj::close |
Closes the data file.
procedure data_file_gbl::data_file_obj::close_record |
Completes the given record given its header and the positions of the start and end of the data record.
procedure data_file_gbl::data_file_obj::find_header |
Attempts to find the specified header and returns the positions of start and end of the corresponding data record.
procedure data_file_gbl::data_file_obj::get_file_name |
Returns the path associated with the file.
procedure data_file_gbl::data_file_obj::get_header |
Returns the header with the given sequence number.
procedure data_file_gbl::data_file_obj::get_header_containing |
Returns the header containing the specified strings. Returns 0 if a unique matching header has been found and returns a non-zero number (error number) if not.
procedure data_file_gbl::data_file_obj::get_no_headers |
Returns the number of headers on the file.
procedure data_file_gbl::data_file_obj::get_unit_no |
Returns the unit number associated with the file.
procedure data_file_gbl::data_file_obj::open |
Opens the file for stream access given its path. If the file does not exist then a new one is created, otherwise the file is opened in the append mode and the existing headers for the data sets are read-in and printed out on screen.
procedure data_file_gbl::data_file_obj::print_headers |
Prints on the screen the header data.
procedure data_file_gbl::data_file_obj::remove_last_record |
Removes the last header from the file: this can be useful when working with files that contain a broken last record.
procedure data_file_gbl::data_file_obj::start_record |
Writes a new header on the file and returns the value first_record which belongs to the new header. This value can be used by other routines to write the actual data to the file starting on the position first_record. Each record must be terminated by a call to close_record with the values corresponding to the starting and final positions of the actual data record.
character(len=line_len) data_file_gbl::data_file_obj::identifier |
Data file version.