Module spectra

Convert value in wavenumbers to nanometers or vice versa, the conversion is the same.

Parameters:

• value (int or float) - Number to convert

Returns: float

value converted from wavenumbers to nanometers or vice versa

Read the data from the file

Parameters:

• name (str) - The name for the spectrum. If none, it will be derived from the file name.

Returns: tuple of (str, str, schrodinger.infra.table.Table)

First two members of the tuple are the s_j_x_lable and s_j_y_label properties. The third member of the tuple is a Table object from the schrodinger.infra.table module. This object holds the actual data.

Generate a full curve for a series of frequency/intensity lines. The curve is generated by broadening the lines with Gaussian or Lorentzian curves centered on each line, and summing the curves together.

Parameters:

• mytable (table.Table object) - table of raw data
• line_width (float) - the half-bandwidth to use when generating spectrum
• x_scale (float) - the x-axis scale factor
• intensity (str) - The label of the intensity property in mytable
• xprop (str) - The label of the x-axis property in mytable
• uvvis (bool) - True if this is a uv/vis spectrum, False if not (default is False, vibrational spectrum)
• smin (int) - The minimum x-value in wavenumbers.
• smax (int) - The maximum x-value in wavenumbers.
• stride (int) - Compute the intensity every stride values of x
• function (str) - The function used to broaden singular intensity values to a full spectrum curve. Default is Lorentzian, other option is Gaussian. Use the LORENTZIAN or GAUSSIAN module constants.
• line_width_nm (bool) - Linewidth is given in nm. Default is wavenumbers. Not used for non-UV/Vis spectra.

Returns: tuple of 1-D numpy arrays

(xvalues, yvalues) with xvalues running from smin to smax with Xn = X(n-1) + stride. Note that the X unit will be wavenumbers for all spectra.