tesliper.datawork.intensities

Optical activity to signal intensity converters.

Functions

dip_to_ir(values, frequencies)

Calculates signal intensity of IR spectrum.

dip_to_uv(values, wavelengths)

Calculates signal intensity of UV spectrum.

osc_to_uv(values)

Calculates signal intensity of UV spectrum.

rot_to_ecd(values, wavelengths)

Calculates signal intensity of ECD spectrum.

rot_to_vcd(values, frequencies)

Calculates signal intensity of VCD spectrum.
tesliper.datawork.intensities.dip_to_ir(values: numpy.ndarray, frequencies: numpy.ndarray) → numpy.ndarray[source]

Calculates signal intensity of IR spectrum.

Parameters

  • values (numpy.ndarray) – Dipole strength values extracted from gaussian output files.

  • frequencies (numpy.ndarray) – Frequencies extracted from gaussian output files.

Returns

List of calculated intensity values.

Return type

numpy.ndarray

tesliper.datawork.intensities.rot_to_vcd(values: numpy.ndarray, frequencies: numpy.ndarray) → numpy.ndarray[source]

Calculates signal intensity of VCD spectrum.

Parameters

  • values (numpy.ndarray) – Rotator strength values extracted from gaussian output files.

  • frequencies (numpy.ndarray) – Frequencies extracted from gaussian output files.

Returns

List of calculated intensity values.

Return type

numpy.ndarray

tesliper.datawork.intensities.osc_to_uv(values: numpy.ndarray) → numpy.ndarray[source]

Calculates signal intensity of UV spectrum.

Parameters

values (numpy.ndarray) – Oscillator strength values extracted from gaussian output files.

Returns

List of calculated intensity values.

Return type

numpy.ndarray

tesliper.datawork.intensities.rot_to_ecd(values: numpy.ndarray, wavelengths: numpy.ndarray) → numpy.ndarray[source]

Calculates signal intensity of ECD spectrum.

Parameters

  • values (numpy.ndarray) – Rotator strength values extracted from gaussian output files.

  • wavelengths (numpy.ndarray) – Wavelengths extracted from gaussian output files.

Returns

List of calculated intensity values.

Return type

numpy.ndarray

tesliper.datawork.intensities.dip_to_uv(values: numpy.ndarray, wavelengths: numpy.ndarray) → numpy.ndarray[source]

Calculates signal intensity of UV spectrum.

Parameters

  • values (numpy.ndarray) – Dipole strength values extracted from gaussian output files.

  • wavelengths (numpy.ndarray) – Wavelengths extracted from gaussian output files.

Returns

List of calculated intensity values.

Return type

numpy.ndarray