viperleed.calc.classes.rparams.Rparams
- class viperleed.calc.classes.rparams.Rparams[source]
Stores the parameters found in a PARAMETERS file (default values in __init__), as well as some parameters defined at runtime.
Methods
__init__()closePdfReportFigs()Closes the pdf figures from the Search-progress pdf files, which are kept in memory for the Search-report file during a run.
generateSearchPars(sl[, subdomain])Initializes a list of Searchpar objects, and assigns delta files to atoms if required.
generateSearchPars_domains()Call generateSearchPars for every domain and collate results.
getCenteredConfig()Returns a list of 'centered' parameter indices, i.e. all as close to 'no displacement' as possible.
getFortranComp([comp])Checks whether ifort or gfortran are present, and sets FORTRAN_COMP accordingly.
getFortranMpiComp([comp])Checks whether mpiifort or mpifort are present, and sets FORTRAN_COMP mpi accordingly.
getOffspringConfig(parents)Returns a list of parameter indices generated as a random mix of the parameters from two of the configurations passed as 'parents', picked at random if there are more than two.
getPredictConfig([best_config, curv_cutoff])Outputs a parameter configuration as list of integers that is as close to the result of the parabola fit as possible.
getRandomConfig()Outputs a new random parameter configuration.
get_default(param)Return the default value of param.
get_limits(param)Return the smallest and largest acceptable values of param.
get_tenserleed_directory([wanted_version])Return the Path to a TensErLEED directory.
initTheoEnergies()Initializes values for the THEO_ENERGIES parameter either to default, or if experimental beams were loaded to values corresponding to the experimental energy range.
renormalizeDomainParams(config)Takes a list of parameter indices as produced by e.g.
resetSearchConv()Resets the search convergence and tracking parameters to their initial values.
reset_default(param)Reset param to its default value.
setHaltingLevel(set_to)Sets the halting level self.halt to value set_to, if that value is higher than the current halting level.
storeRfacScatter(x, y, s, c)Adds a list of points for r-factor scatter plots to self.rfacscatter
total_energy_range()Return the total overlapping energy range of experiment and theory.
try_loading_expbeams_file()Read an EXPBEAMS file if not already available.
update(presets)Load presets into this Rparams object.
updateCores()If self.N_CORES is undefined, tries to find it
updateDerivedParams()Checks which derivative parameters (which cannot be calculated at initialization) can be calculated now
Attributes
is_debug_modeno_value