viperleed.calc.files.iosearch

Module iosearch of viperleed.calc.files.

Functions for reading, processing and writing files relevant to the search.

Functions

generateSearchInput(sl, rp[, steuOnly, ...])	Generates a PARAM and a search.steu file for the search.
readDataChem(rp, source[, cutoff, max_configs])	Reads the data from a list of data.chem files, or a single file.
readSDTL_blocks(content[, whichR, ...])	Attempts to interpret a given string as one or more blocks of an SD.TL file.
readSDTL_end([filename, n_expect])	Reads the last generation block from the SD.TL file, starting from the last line containing a GENERATION label.
readSDTL_next([filename, offset])	Reads SDTL from offset to end, returns new offset and the content in between as string.
repeat_fetch_SDTL_last_block(which_beams, ...)
writeRfInfo(sl, rp[, file_path])	Generates r-factor parameters for the search, combines them with the experimental beams in AUXEXPBEAMS format to make the entire input for the search, returns that as a string.
writeSearchOutput(sl, rp[, parinds, silent, ...])	Modifies data in sl and rp to reflect the search result given by parinds, then writes POSCAR_OUT and VIBROCC_OUT.

Exceptions

SearchIOEmptyFileError(message)	Raised if file read for the search has no content
SearchIORaceConditionError(message)	Raised if reading of control.chem does not return the expected number of lines