Index

A

add_gval2npz() (in module eproducer.postpro) add_gvals() (eproducer.postpro.GvalComparison method) add_peak_loc() (eproducer.postpro.GvalComparison method) add_spectra() (eproducer.postpro.GvalComparison method) addfile2npz() (in module eproducer.bonds2npz) align_axis() (eproducer.ase_utils.molecules.MoleculeSetter method)

align_molecules() (eproducer.ase_utils.molecules.PCAMatcher method) align_plane() (eproducer.ase_utils.molecules.MoleculeSetter method) align_with_components() (eproducer.ase_utils.molecules.Alignment static method) Alignment (class in eproducer.ase_utils.molecules) apply_trans() (eproducer.ase_utils.molecules.MoleculeSetter method) args_and_defaults() (in module eproducer.miscellaneous) ase_to_nx_graph() (in module eproducer.g_valsetup)

B

best_fit() (in module eproducer.best_fit)

bonds2npz() (in module eproducer.bonds2npz)

C

center_geo() (eproducer.ase_utils.molecules.Alignment static method) clean_candidates() (eproducer.best_fit.TheoMatchExpe method) compute_bde() (in module eproducer.postpro)

create_fit_file() (in module eproducer.best_fit) create_gaussian_input() (eproducer.ase_utils.molecules.MoleculeSetter method) create_table_per_method() (in module eproducer.postpro) create_table_per_system() (in module eproducer.postpro)

D

d_target_gval() (eproducer.postpro.GvalComparison method)

E

eproducer module eproducer.ase_utils module eproducer.ase_utils.molecules module eproducer.best_fit module eproducer.bonds2npz module eproducer.cli module

eproducer.cli.main module eproducer.g_valsetup module eproducer.miscellaneous module eproducer.postpro module ext_xyz_from_npz() (in module eproducer.g_valsetup) extract_gvals() (in module eproducer.postpro) extract_system_info() (in module eproducer.postpro) extract_values() (in module eproducer.postpro)

F

fit_experiment() (in module eproducer.best_fit) fit_shifting() (eproducer.best_fit.TheoMatchExpe method)

fit_theoretical() (eproducer.best_fit.TheoMatchExpe method) fit_to() (eproducer.postpro.GvalComparison method) function_doc() (in module eproducer.miscellaneous)

G

get_connectivity() (in module eproducer.g_valsetup) get_isomorphic_permutation() (in module eproducer.g_valsetup)

get_permutation_of_heavy_atoms() (in module eproducer.g_valsetup) gradual_cleaning() (eproducer.best_fit.TheoMatchExpe method) GvalComparison (class in eproducer.postpro)

H

heavya_idx_from_ref() (in module eproducer.g_valsetup)

HFC_relevantA() (in module eproducer.g_valsetup)

I

iHFC_fromxyz() (in module eproducer.g_valsetup) increase_distance() (eproducer.ase_utils.molecules.MoleculeSetter method)

increase_distance_with_constraints() (eproducer.ase_utils.molecules.MoleculeSetter method) individual_corr() (eproducer.postpro.GvalComparison method)

L

lc_max_corr() (eproducer.postpro.GvalComparison method)

M

main() (in module eproducer.cli.main) mat2dat() (in module eproducer.best_fit) matching() (eproducer.ase_utils.molecules.PCAMatcher method) module eproducer eproducer.ase_utils eproducer.ase_utils.molecules eproducer.best_fit eproducer.bonds2npz eproducer.cli eproducer.cli.main eproducer.g_valsetup eproducer.miscellaneous eproducer.postpro

MoleculeSetter (class in eproducer.ase_utils.molecules) molid2npz() (in module eproducer.bonds2npz)

N

nrand_rad() (in module eproducer.g_valsetup)

O

open_doc() (in module eproducer.cli.main) optimized_e() (in module eproducer.miscellaneous)

output_terminal() (in module eproducer.cli.main) (in module eproducer.miscellaneous)

P

pca_vectors() (eproducer.ase_utils.molecules.Alignment static method) PCAMatcher (class in eproducer.ase_utils.molecules)

peak_loc() (eproducer.postpro.GvalComparison method) pp_dist() (eproducer.postpro.GvalComparison method) proportions() (eproducer.best_fit.TheoMatchExpe method)

R

rad_loc() (in module eproducer.g_valsetup) rad_loc_deprecated() (in module eproducer.g_valsetup)

rot_x() (eproducer.ase_utils.molecules.MoleculeSetter method) rot_y() (eproducer.ase_utils.molecules.MoleculeSetter method) rot_z() (eproducer.ase_utils.molecules.MoleculeSetter method)

S

scale_distance() (eproducer.ase_utils.molecules.MoleculeSetter method)

several_gvals() (in module eproducer.postpro) spect_w_experiment() (in module eproducer.best_fit)

T

TheoMatchExpe (class in eproducer.best_fit)

time_g09() (in module eproducer.miscellaneous)

V

vmd_connectivity() (in module eproducer.ase_utils.molecules)

vmd_connectivity_matrix() (in module eproducer.ase_utils.molecules) vmd_connectivity_unique() (in module eproducer.ase_utils.molecules)

X

xy_alignment() (eproducer.ase_utils.molecules.MoleculeSetter method)