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Index
Index
_
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A
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B
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C
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D
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E
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F
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G
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H
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I
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K
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L
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M
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N
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O
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P
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R
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S
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T
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U
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V
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W
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Z
_
__add__() (UnifiedChemicalSystem method)
__iadd__() (UnifiedChemicalSystem method)
A
add_atom() (UnifiedChemicalSystem method)
add_atom_to_region() (UnifiedChemicalSystem method)
add_atoms_to_region() (UnifiedChemicalSystem method)
add_bond() (UnifiedBonds method)
add_bonds() (UnifiedBonds method)
add_other() (UnifiedChemicalSystem method)
adf() (UnifiedAtom property)
adfprops() (UnifiedChemicalSystem property)
AKFReader (class in scm.akfreader)
align_to() (UnifiedChemicalSystem method)
amsprep module
amsreport module
apply_strain() (UnifiedChemicalSystem method)
apply_strain_voigt() (UnifiedChemicalSystem method)
atom_index() (UnifiedChemicalSystem method)
atom_is_in_ring() (UnifiedChemicalSystem method)
atomic_properties_enabled() (UnifiedChemicalSystem method)
atoms() (UnifiedChemicalSystem property)
atoms_are_bonded() (UnifiedBonds method)
B
bond_cuts_molecule() (UnifiedChemicalSystem method)
bonds() (UnifiedChemicalSystem property)
C
cartesian_to_fractional() (UnifiedLattice method)
cartesians_to_fractionals() (UnifiedLattice method)
center_of_mass() (UnifiedChemicalSystem method)
charge() (UnifiedChemicalSystem property)
(UnifiedForcefieldProperties property)
ChgU() (UnifiedADFProperties property)
clear() (UnifiedADFProperties method)
(UnifiedForcefieldProperties method)
(UnifiedGUIProperties method)
close() (KFFile method)
close_var() (KFFile method)
color() (UnifiedGUIProperties property)
contains_atom() (UnifiedChemicalSystem method)
convert() (Units class method)
coords() (UnifiedAtom property)
(UnifiedChemicalSystem property)
copy_section() (KFFile method)
cpkf module
create_section() (KFFile method)
create_var() (KFFile method)
D
delete_file() (KFFile class method)
delete_section() (KFFile method)
delete_var() (KFFile method)
density() (UnifiedChemicalSystem method)
description() (AKFReader method)
deselect_all() (UnifiedChemicalSystem method)
deselect_atom() (UnifiedChemicalSystem method)
deselect_atoms() (UnifiedChemicalSystem method)
deselect_atoms_if() (UnifiedChemicalSystem method)
disable_atomic_properties() (UnifiedChemicalSystem method)
dmpkf module
do_regions_intersect() (UnifiedChemicalSystem method)
E
empty() (UnifiedADFProperties method)
(UnifiedForcefieldProperties method)
(UnifiedGUIProperties method)
enable_atomic_properties() (UnifiedChemicalSystem method)
EpsU() (UnifiedADFProperties property)
extract_atoms() (UnifiedChemicalSystem method)
F
f() (UnifiedADFProperties property)
filename() (KFFile property)
find() (AKFReader method)
forcefield() (UnifiedAtom property)
forcefieldprops() (UnifiedChemicalSystem property)
formula() (UnifiedChemicalSystem method)
fractional_to_cartesian() (UnifiedLattice method)
fractionals_to_cartesians() (UnifiedLattice method)
from_in() (UnifiedChemicalSystem class method)
from_input() (UnifiedChemicalSystem class method)
from_kf() (UnifiedChemicalSystem class method)
from_xyz() (UnifiedChemicalSystem class method)
G
geometric_center() (UnifiedChemicalSystem method)
get() (InputFile method)
get_angles() (UnifiedLattice method)
get_atoms_in_region() (UnifiedChemicalSystem method)
get_atoms_outside_region() (UnifiedChemicalSystem method)
get_bonds_for_atom() (UnifiedBonds method)
get_category() (InputFile method)
get_entries_in_order() (InputFile method)
get_factor() (Units class method)
get_fractional_coordinates() (UnifiedChemicalSystem method)
get_freeblock() (InputFile method)
get_header() (InputFile method)
get_int() (InputFile method)
get_int_list() (InputFile method)
get_json() (InputFile method)
get_lengths() (UnifiedLattice method)
get_logical() (InputFile method)
get_quantities() (Units class method)
get_real() (InputFile method)
get_real_list() (InputFile method)
get_regions_of_atom() (UnifiedChemicalSystem method)
get_selected_atoms() (UnifiedChemicalSystem method)
get_skeleton() (KFFile method)
get_string() (InputFile method)
get_system_blocks_as_mols() (InputFile method)
get_type() (InputFile method)
get_unit() (Units class method)
get_units() (Units class method)
get_vector_with_index() (UnifiedLattice method)
get_volume() (UnifiedLattice method)
guess_bonds() (UnifiedChemicalSystem method)
gui() (UnifiedAtom property)
guiprops() (UnifiedChemicalSystem property)
H
has_ghost_atoms() (UnifiedChemicalSystem method)
has_lattice() (UnifiedChemicalSystem method)
has_region() (UnifiedChemicalSystem method)
I
in_chemicalsystem() (UnifiedAtom method)
inertia_tensor() (UnifiedChemicalSystem method)
InputError (class in libbase)
InputFile (class in libbase)
InputFile.EntryCategory (class in libbase)
InputFile.EntryType (class in libbase)
invert_selection() (UnifiedChemicalSystem method)
is_atom_in_region() (UnifiedChemicalSystem method)
is_atom_outside_region() (UnifiedChemicalSystem method)
is_atom_selected() (UnifiedChemicalSystem method)
is_defined() (InputFile method)
is_ghost() (UnifiedAtom property)
is_kffile() (KFFile class method)
is_linear() (UnifiedChemicalSystem method)
is_ordered() (InputFile method)
is_orthogonal() (UnifiedLattice method)
is_present() (InputFile method)
is_unique() (InputFile method)
is_valid_region_name() (UnifiedChemicalSystem class method)
K
KF command line utilities
KFError (class in libbase)
KFFile (class in libbase)
KFFile.OpenMode (class in libbase)
KFFile.StringSep (class in libbase)
KFFile.VarType (class in libbase)
L
lattice() (UnifiedChemicalSystem property)
lattice_displacements() (UnifiedBond property)
M
make_selection_cappable() (UnifiedChemicalSystem method)
map_atoms() (UnifiedChemicalSystem method)
map_atoms_around_atom() (UnifiedChemicalSystem method)
mass() (UnifiedAtom property)
molecule_indices() (UnifiedChemicalSystem method)
molgraph_dijkstra() (UnifiedChemicalSystem method)
molgraph_edgeweight_func_t() (UnifiedChemicalSystem property)
moments_of_inertia() (UnifiedChemicalSystem method)
N
num_atoms_in_region() (UnifiedChemicalSystem method)
num_atoms_outside_region() (UnifiedChemicalSystem method)
num_bonds() (UnifiedBonds method)
num_molecules() (UnifiedChemicalSystem method)
num_regions() (UnifiedChemicalSystem property)
num_sections() (KFFile method)
num_selected_atoms() (UnifiedChemicalSystem method)
num_variables() (KFFile method)
num_vectors() (UnifiedLattice property)
number_of_entries() (InputFile method)
O
open_var() (KFFile method)
order() (UnifiedBond property)
P
path() (KFFile property)
perturb_coordinates() (UnifiedChemicalSystem method)
perturb_lattice() (UnifiedChemicalSystem method)
pkf module
print_all_variables() (AKFReader method)
print_variable() (AKFReader method)
program() (InputFile property)
R
radius() (UnifiedGUIProperties property)
read() (AKFReader method)
(InputFile method)
(KFFile method)
read_int() (KFFile method)
read_ints() (KFFile method)
read_ints_np() (KFFile method)
read_logical() (KFFile method)
read_logicals() (KFFile method)
read_logicals_np() (KFFile method)
read_real() (KFFile method)
read_reals() (KFFile method)
read_reals_np() (KFFile method)
read_section() (KFFile method)
read_string() (KFFile method)
read_strings() (KFFile method)
region_names() (UnifiedChemicalSystem property)
remove_atom() (UnifiedChemicalSystem method)
remove_atom_from_all_regions() (UnifiedChemicalSystem method)
remove_atom_from_region() (UnifiedChemicalSystem method)
remove_atoms() (UnifiedChemicalSystem method)
remove_atoms_from_region() (UnifiedChemicalSystem method)
remove_bond() (UnifiedBonds method)
remove_bonds_between_atoms() (UnifiedBonds method)
remove_bonds_to_atom() (UnifiedBonds method)
remove_bonds_to_atoms() (UnifiedBonds method)
remove_region() (UnifiedChemicalSystem method)
rewind_var() (KFFile method)
rmsd() (UnifiedChemicalSystem class method)
rotate() (UnifiedChemicalSystem method)
rotation_matrix_minimizing_rmsd() (UnifiedChemicalSystem class method)
S
save() (KFFile method)
section_exists() (KFFile method)
sections() (KFFile method)
select_all() (UnifiedChemicalSystem method)
select_atom() (UnifiedChemicalSystem method)
select_atom_close_to_origin() (UnifiedChemicalSystem method)
select_atoms() (UnifiedChemicalSystem method)
select_atoms_if() (UnifiedChemicalSystem method)
select_atoms_of_same_type() (UnifiedChemicalSystem method)
select_connected() (UnifiedChemicalSystem method)
select_connected_if() (UnifiedChemicalSystem method)
select_molecule() (UnifiedChemicalSystem method)
select_molecule_if() (UnifiedChemicalSystem method)
select_region() (UnifiedChemicalSystem method)
select_within_radius() (UnifiedChemicalSystem method)
set_atom() (UnifiedChemicalSystem method)
set_atoms_in_region() (UnifiedChemicalSystem method)
set_density() (UnifiedChemicalSystem method)
set_fractional_coordinates() (UnifiedChemicalSystem method)
set_selected_atoms() (UnifiedChemicalSystem method)
shortest_path_between() (UnifiedChemicalSystem method)
shortest_path_length_between() (UnifiedChemicalSystem method)
shortest_path_lengths_from() (UnifiedChemicalSystem method)
SigU() (UnifiedADFProperties property)
skip_var() (KFFile method)
slice_layers() (UnifiedChemicalSystem method)
slice_thickness() (UnifiedChemicalSystem method)
split() (UnifiedChemicalSystem method)
split_into_molecules() (UnifiedChemicalSystem method)
supercell() (UnifiedChemicalSystem method)
supercell_trafo() (UnifiedChemicalSystem method)
symbol() (UnifiedAtom property)
T
to_conventional_cell() (UnifiedChemicalSystem method)
to_primitive_cell() (UnifiedChemicalSystem method)
total_mass() (UnifiedChemicalSystem method)
translate() (UnifiedChemicalSystem method)
type() (UnifiedForcefieldProperties property)
U
udmpkf module
UnifiedADFProperties (class in libbase)
UnifiedBond (class in libbase)
UnifiedForcefieldProperties (class in libbase)
UnifiedGUIProperties (class in libbase)
UnifiedLattice (class in libbase)
Units (class in libbase)
units_summary_string() (Units class method)
UnitsError (class in libbase)
V
var_exists() (KFFile method)
var_length() (KFFile method)
var_type() (KFFile method)
var_used() (KFFile method)
variables() (AKFReader method)
(KFFile method)
vectors() (UnifiedLattice property)
W
write() (KFFile method)
write_in() (UnifiedChemicalSystem method)
write_kf() (UnifiedChemicalSystem method)
write_xyz() (UnifiedChemicalSystem method)
Z
Z() (UnifiedAtom property)