Spyctrum

Tool to generate uv and/or cd spectra from a TURBOMOLE calculation. A reference spectrum can be provided and the program tries to fit the spectra.

usage

usage: spyctrum.py [-h] [-p] [-t OUTPUT] [-u UV] [-c CD] [-s SHIFT] [-g GAMMA]

[-r GAMMA_RANGE GAMMA_RANGE GAMMA_RANGE] [-v SHIFT_RANGE SHIFT_RANGE SHIFT_RANGE] [-l LAMBDA_RANGE LAMBDA_RANGE] [-m MODE]

optional arguments:

-h, --help	show this help message and exit
-p, --phase	switches the phase of the theoretical cd spectrum
-t OUTPUT, --output OUTPUT
	TURBOMOLE escf output
-u UV, --uv UV	UV data file
-c CD, --cd CD	CD data file
-s SHIFT, --shift SHIFT
	shift value on the energies
-g GAMMA, --gamma GAMMA
	gamma value in eV

-r GAMMA_RANGE GAMMA_RANGE GAMMA_RANGE, --gamma_range GAMMA_RANGE GAMMA_RANGE GAMMA_RANGE

gamma min max nstep values in eV

-v SHIFT_RANGE SHIFT_RANGE SHIFT_RANGE, --shift_range SHIFT_RANGE SHIFT_RANGE SHIFT_RANGE

shift min max nstep values in eV

-l LAMBDA_RANGE LAMBDA_RANGE, --lambda_range LAMBDA_RANGE LAMBDA_RANGE

min/max lambda values (override auto mode)

-m MODE, --mode MODE
	MODE single|table|convolution

examples

To get the convoluted spectrum from a turbomole output in a file named convolution.csv:

#spyctrum -t escf.log -m convolution

To get the original spectrum from a turbomole output in a file named table.csv:

#spyctrum -t escf.log -m table

To plot the UV spectrum with gnuplot:

gnuplot

> plot 'convolution.csv' u 1:2 w l, 'table.csv' u 1:2 w i

To plot the CD spectrum with gnuplot:

gnuplot

> plot 'convolution.csv' u 1:3 w l, 'table.csv' u 1:3 w i