Module calcio¶

class calcio.CompCurveIO(parameters)[source]¶

Bases: object

load_results(index=0, prefix='rfc/experiment_rf')[source]¶

write_input_file(filename='comp_curve.dat')[source]¶

class calcio.PhagenIO(phagen_parameters, malloc_parameters)[source]¶

Bases: object

load_cluster_file(filename='cluster.clu')[source]¶

load_potential_file(filename='plot_vc.dat')[source]¶

load_prototypical_atoms(filename='molinpot3.out')[source]¶

load_tl_file(filename='tmatrix.tl')[source]¶

write_include_file(filename='msxas3.inc')[source]¶

write_input_file(filename='input.ms')[source]¶

write_tl_file(filename='tmatrix.tl')[source]¶

class calcio.SpecIO(parameters, malloc_parameters, phagenio)[source]¶

Bases: object

load_facdif(filename='facdif1.dat')[source]¶

load_log(filename='spec.log')[source]¶

load_results(filename='results.dat')[source]¶

write_include_file(filename='spec.inc')[source]¶

write_input_file(filename='spec.dat')[source]¶

write_kdirs_file(filename='kdirs.dat')[source]¶