glyconformer package
glyconformer.lib
- class glyconformer.lib.glyconformer(inputfile, outputdir='./', length=None, glycantype=None, angles=None, omega_angles=None, separator_index=None, separator=None, fepdir=None, order_max=None, order_min=None)
Bases:
object- plot(threshold=2, ymax=100, size=15, colors=['#173c4d', '#146b65', '#4e9973', '#a7c09f', '#dfa790', '#c76156', '#9a2b4c', '#600b4a'], dpi=300, file=None)
Plots a bar graph of the conformer density function.
Function that plot the probability distribution of the most occuring conformers. The limit defines the cutoff probability, where conformers are excluded from the representation if below the cutoff.
Parameters
- threshold: float
Propability limit up to which conformers are included in the graph
- ymax: float
Maximum height of the y-axis (up to 100, as we plot probabilites), default is 100%
- size: int
Text size
- colors: list of strings
List of matplotlib color strings used to color the individual populations
- dpi: int
Resolution of plot
- file: str
Path+file, where to store the figure of the plot
Returns
- run()
Function that converts the torsion angle values into corresponding letters, counts the occurance of individual conformer strings and assesses statistics by performing block averages.
Parameters
self
Returns
- binary: dataframe
shape of inputfile, with letters replacing the torsion angle values and including separators
- population: dataframe
counting how often a conformer string occured