run_beatmap

beatmap.core.run_beatmap(file=None, info=None, a_o=None, enforce_y_intercept_positive=True, enforce_pressure_increasing=True, enforce_absorbed_amount=True, enforce_relative_pressure=True, enforce_enough_datapoints=True, min_num_points=5, save_figures=True, export_data=False, ssa_criterion='error', ssa_gradient='Greens', err_gradient='Greys')

A single function that executes all necessary BEaTmap algorithims.

This function is built to be as user friendly as possible. The file name/path of the isotherm data, information about the isotherm, and the cross sectional surface area of the adsorbate can be passed using the file, info, and a_o parameters respectively. Or, if left empty, the user be prompted to input them.

eg. run_beatmap('myfile.csv', 'nitrogen on carbon', 16.2) or run_beatmap() will execute the function. In the later case the user will provide the parameters passed in the former through promts in their console.

Additional parameters to set which of the Roquerol criteria are applied, the minimum number of data points per valid relative pressure range, the criteria used to select a single specific surface area, and more, are defined and set to reasonable default values.

Parameters:

filestr

File name (if file is in parent directory) or file path.

infostr

Adsorbate-adsorbent information.

a_ofloat

Cross sectional area of adsorbate, in square Angstrom.

enforce_y_intercept_positivebool

If check1 is True any relative pressure ranges with a negative y intercept are considered invalid.

enforce_pressure_increasingbool

If check2 is True any relative pressure ranges where n(p-po) is decreasing are considered invalid.

enforce_absorbed_amountbool

If check3 is True any relative pressure ranges where the monolayer amount falls outside of the relative pressure range are considered invalid.

enforce_relative_pressurebool

If check4 is True any relative pressure range where there is disagreement of more than 10% between the actual relative pressure where monolayer coverage occurs and the relative pressure where monolayer coverage occurs on the theoretical isotherm are considered invalid.

enforce_enough_datapointsbool

If check5 is True relative pressure ranges that contain fewer points than specified by the user are considered invalid.

min_num_pointsint

The minimum number of points for a valid relative pressure range.

save_figuresbool

If save_figures is True any figures created by this function will be saved as .png files in the parent directory.

export_databool

If export data is True .csv files of the isotherm data and the BEaTmap results will be created and saved in the parent directory.

ssa_criterionstr

Used to set which criterion is used to provide a single specific surface area value. ‘error’ will output the valid ssa answer with the lowest error, ‘points’ will output the ssa answer with the most datapoints.

ssa_gradientstr

Color gradient for heatmap, must be a vaild color gradient name in the seaborn package.

err_gradientstr

Color gradient for heatmap, must be a vaild color gradient name in the seaborn package, default is grey.

Returns:

None