Index

Symbols

--algo orgdisord-enumerate command line option --correlated_assemblies orgdisord-enumerate command line option --dt orgdisord-analyse command line option --exclude_ordered orgdisord-enumerate command line option --fix-ratio orgdisord-enumerate command line option --format orgdisord-enumerate command line option --ignore-species orgdisord-enumerate command line option --log orgdisord-analyse command line option orgdisord-enumerate command line option --maxiters orgdisord-enumerate command line option --merge orgdisord-enumerate command line option --no_write orgdisord-enumerate command line option --not_molecular_crystal orgdisord-enumerate command line option --ox orgdisord-enumerate command line option --prefix orgdisord-analyse command line option orgdisord-enumerate command line option --quiet orgdisord-analyse command line option orgdisord-enumerate command line option --random orgdisord-enumerate command line option --ratio orgdisord-enumerate command line option --ratio-tol orgdisord-enumerate command line option

--steps orgdisord-analyse command line option --supercell orgdisord-enumerate command line option --symprec orgdisord-enumerate command line option --temperatures orgdisord-analyse command line option --use_disordered_only orgdisord-enumerate command line option --view orgdisord-enumerate command line option -a orgdisord-enumerate command line option -c orgdisord-enumerate command line option -d orgdisord-enumerate command line option -f orgdisord-enumerate command line option -l orgdisord-analyse command line option orgdisord-enumerate command line option -m orgdisord-enumerate command line option -N orgdisord-enumerate command line option -p orgdisord-enumerate command line option -q orgdisord-analyse command line option orgdisord-enumerate command line option -r orgdisord-enumerate command line option -s orgdisord-analyse command line option orgdisord-enumerate command line option -t orgdisord-analyse command line option

_

__init__() (orgdisord.disordered_structure.DisorderAssembly method) (orgdisord.disordered_structure.DisorderedStructure method) (orgdisord.disordered_structure.DisorderGroup method) (orgdisord.enumerate.OrderedfromDisordered method) (orgdisord.parse_cif_file.CifParser method)

__new__() (orgdisord.disordered_structure.DisorderAssembly method) (orgdisord.disordered_structure.DisorderedStructure method) (orgdisord.disordered_structure.DisorderGroup method) (orgdisord.enumerate.OrderedfromDisordered method) (orgdisord.parse_cif_file.CifParser method)

B

binary_to_idx() (in module orgdisord.enumerate)

C

chunks() (in module orgdisord.enumerate) CifParser (class in orgdisord.parse_cif_file) compare_ref_unmatched() (in module orgdisord.merge)

coords_match() (in module orgdisord.merge) coords_match_symmops() (in module orgdisord.merge) CSV_FILE orgdisord-analyse command line option

D

DisorderAssembly (class in orgdisord.disordered_structure)

DisorderedStructure (class in orgdisord.disordered_structure) DisorderGroup (class in orgdisord.disordered_structure)

E

ewald_energy() (in module orgdisord.merge)

F

FILES orgdisord-enumerate command line option

from_disorder_components() (in module orgdisord.disordered_structure)

G

get_boltzmann_weight() (in module orgdisord.cli) get_deltaA() (in module orgdisord.cli) get_Elatt() (in module orgdisord.cli) get_molecules() (in module orgdisord.utils) get_new_labels() (in module orgdisord.utils)

get_partition_function() (in module orgdisord.cli) get_probability() (in module orgdisord.cli) get_S() (in module orgdisord.cli) get_tau() (in module orgdisord.cli) get_unique_atoms() (in module orgdisord.utils)

M

merge_ewald() (in module orgdisord.merge) merge_rematch() (in module orgdisord.merge) merge_structures() (in module orgdisord.merge) merge_symm() (in module orgdisord.merge) module orgdisord orgdisord.cli orgdisord.disordered_structure orgdisord.enumerate orgdisord.merge orgdisord.parse_cif_file orgdisord.utils

molecule_collide() (in module orgdisord.utils)

O

OrderedfromDisordered (class in orgdisord.enumerate) orgdisord module orgdisord-analyse command line option --dt --log --prefix --quiet --steps --temperatures -l -q -s -t CSV_FILE orgdisord-enumerate command line option --algo --correlated_assemblies --exclude_ordered --fix-ratio --format --ignore-species --log --maxiters --merge --no_write --not_molecular_crystal --ox --prefix --quiet --random --ratio --ratio-tol --supercell --symprec --use_disordered_only --view -a -c -d -f -l -m -N -p -q -r -s FILES

orgdisord.cli module orgdisord.disordered_structure module orgdisord.enumerate module orgdisord.merge module orgdisord.parse_cif_file module orgdisord.utils module

R

random_product() (in module orgdisord.utils)

reload_as_molecular_crystal() (in module orgdisord.utils) rematcher() (in module orgdisord.merge)

S

select_configs() (in module orgdisord.enumerate)

standardise_cell() (in module orgdisord.utils)

U

unwrap_molecules() (in module orgdisord.utils)

W

wrap_molecule() (in module orgdisord.utils)