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Merge pull request #465 from carlocamilloni/mglob_prior
Mglob prior
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,13 +1,64 @@ | ||
| import argparse | ||
| import numpy as np | ||
|
|
||
| if __name__ == "__main__": | ||
| parser = argparse.ArgumentParser(description="TODO!") | ||
| parser.add_argument("--n_mol", type=int, required=True, help="Number of molecules to simulate.") | ||
| parser.add_argument("--conc", type=float, required=True, help="Concentration in Molar") | ||
| parser = argparse.ArgumentParser( | ||
| description="Calculate number of moles, concentration, box size or volume based on provided parameters." | ||
| ) | ||
| parser.add_argument( | ||
| "--n_mol", | ||
| type=int, | ||
| required=False, | ||
| help="Number of molecules, to be combined with --conc or one from (--volume, --sphere_r, --cubic_side)", | ||
| ) | ||
| parser.add_argument( | ||
| "--conc", | ||
| type=float, | ||
| required=False, | ||
| help="Concentration in Molar, to be combined with --n_mol or one from (--volume, --sphere_r, --cubic_side)", | ||
| ) | ||
| parser.add_argument("--volume", type=float, required=False, help="Volume in nm^3, to be combined with --n_mol or --conc") | ||
| parser.add_argument("--sphere_r", type=float, required=False, help="Radius of a sphere in nm") | ||
| parser.add_argument("--cubic_side", type=float, required=False, help="Side of a cube in nm") | ||
|
|
||
| args = parser.parse_args() | ||
|
|
||
| # Print help if no arguments are provided | ||
| if not any(vars(args).values()): | ||
| parser.print_help() | ||
| exit(0) | ||
|
|
||
| n_mol = args.n_mol | ||
| conc = args.conc | ||
| box = 10**8 * (n_mol / (conc * 6.022 * 10**23)) ** (1 / 3) | ||
| print("cubic box of side: %.5f nm" % box) | ||
| volume = args.volume | ||
| sphere_r = args.sphere_r | ||
| cubic_side = args.cubic_side | ||
|
|
||
| if n_mol is not None and n_mol > 0 and conc is not None and conc > 0: | ||
| box = 10**8 * (n_mol / (conc * 6.022 * 10**23)) ** (1 / 3) | ||
| print("cubic box of side: %.5f nm" % box) | ||
| exit() | ||
|
|
||
| if sphere_r is not None and sphere_r > 0: | ||
| volume = (4 / 3) * np.pi * sphere_r**3 | ||
|
|
||
| if cubic_side is not None and cubic_side > 0: | ||
| volume = cubic_side**3 | ||
|
|
||
| if n_mol is not None and n_mol > 0 and volume is not None and volume > 0: | ||
| conc = 10**24 * (n_mol / (volume * 6.022 * 10**23)) | ||
| print("concentration is: %.12f M" % conc) | ||
| exit() | ||
|
|
||
| if conc is not None and conc > 0 and volume is not None and volume > 0: | ||
| n_mol = int(round((volume * conc * 6.022 * 10**23) / 10**24)) | ||
| print("n_mol is: %i" % n_mol) | ||
| exit() | ||
|
|
||
| if sphere_r is not None and sphere_r > 0: | ||
| volume = (4 / 3) * np.pi * sphere_r**3 | ||
| side = volume ** (1 / 3) | ||
| print("volume is %.6f nm^3 and cubic side would be %.6f nm" % (volume, side)) | ||
| exit() | ||
|
|
||
| parser.print_help() |
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