exatomic.core.tensor module

class exatomic.core.tensor.Tensor(*args, **kwargs)

Bases: DataFrame

The tensor dataframe.

Column	Type	Description
xx	float	0,0 position in tensor
xy	float	1,0 position in tensor
xz	float	2,0 position in tensor
yx	float	0,1 position in tensor
yy	float	1,1 position in tensor
yz	float	2,1 position in tensor
zx	float	0,3 position in tensor
zy	float	1,3 position in tensor
zz	float	2,3 position in tensor
frame	category	frame value to which atach tensor
atom	int	atom index of molecule to place tensor
label	category	label of the type of tensor

classmethod from_file(filename)

A file reader that will take a tensor file and extract all necessary information. There is a specific file format in place and is as follows

frame label atom xx xy xz yx yy yz zx zy zz

For multiple tensors just append the same format as above without whitespace unless leaving the frame, label, atom attributes as empty.

Parameters:

filename (str) – file pathname

Returns:

tens (Tensor) – Tensor table with the tensor attributes

class exatomic.core.tensor.Polarizability(*args, **kwargs)

Bases: Tensor

class exatomic.core.tensor.NMRShielding(*args, **kwargs)

Bases: Tensor

The NMR Shielding tensor dataframe.

Column	Type	Description
xx	float	0,0 position in tensor
xy	float	1,0 position in tensor
xz	float	2,0 position in tensor
yx	float	0,1 position in tensor
yy	float	1,1 position in tensor
yz	float	2,1 position in tensor
zx	float	0,3 position in tensor
zy	float	1,3 position in tensor
zz	float	2,3 position in tensor
frame	category	frame value to which atach tensor
atom	int	atom index of molecule to place tensor
label	category	label of the type of tensor
symbol	category	atom symbol the tensor is attached to
isotropic	float	isotropic shift value of the tensor

nmr_spectra(fwhm=1, ref=None, atom='H', lineshape='lorentzian', xrange=None, res=None, invert_x=False, **kwargs)

Generate NMR spectra with the plotter class. We can define a gaussian or lorentzian lineshape function. For the most part we pass all of the kwargs directly into the plotter.Plot class.

Parameters:

• fwhm (float) – Full-width at half-maximum

• ref (float) – Isotropic shift of the reference compound

• atom (str) – Atom that we want to display the spectra for

• lineshape (str) – Switch beteen the different lineshape functions available

• xrange (list) – X-bounds for the plot

• res (float) – Resolution for the plot line

• invert_x (bool) – Invert x-axis

class exatomic.core.tensor.JCoupling(*args, **kwargs)

Bases: Tensor

The J-Coupling tensor dataframe

Column	Type	Description
xx	float	0,0 position in tensor
xy	float	1,0 position in tensor
xz	float	2,0 position in tensor
yx	float	0,1 position in tensor
yy	float	1,1 position in tensor
yz	float	2,1 position in tensor
zx	float	0,3 position in tensor
zy	float	1,3 position in tensor
zz	float	2,3 position in tensor
isotropic	float	isotropic shift value of the tensor
atom	int	atom index of molecule to place tensor
symbol	category	atom symbol the tensor is attached to
pt_atom	int	atom index of perturbing atom
pt_symbol	category	atom symbol of perturbing atom
label	category	label of the type of tensor
frame	category	frame value to which atach tensor

exatomic.core.tensor.add_tensor(uni, fp)

Simple function to add a tensor object to the universe.

Parameters:

• uni (universe) – Universe object

• fp (str) – file pathname