ChemCoord
v1.2.0
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Cartesian coordinates
Cartesian
get_bonds
to_zmat
location
bond_lengths
angle_degrees
dihedral_degrees
move
basistransform
add_data
total_mass
barycenter
inertia
topologic_center
cutcuboid
cutsphere
connected_to
distance_to
get_fragment
fragmentate
make_similar
align
change_numbering
move_to
partition_chem_env
__init__
index
columns
replace
sort_index
set_index
append
insert
sort_values
write
read_xyz
read_molden
_divide_et_impera
_preserve_bonds
_get_buildlist
_clean_dihedral
_build_zmat
read_xyz
read_molden
write_molden
Utilities for euclidean geometry
Functions for internal coordinates
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ChemCoord
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Cartesian coordinates
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Cartesian
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__init__
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__init__
¶
Cartesian.
__init__
(
init
)
[source]
¶
How to initialize a Cartesian instance.
Parameters:
frame
(
pd.DataFrame
) – A Dataframe with at least the columns
['atom',
'x',
'y',
'z']
. Where
'atom'
is a string for the elementsymbol.
Returns:
A new cartesian instance.
Return type:
Cartesian
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