Scripts.AnalyzeDatabank.compute_databank module

program:

compute_databank.py

description:

Script to compute various properties for systems of the databank.

Usage:

./compute_databank.py [–apl] [–nmrpca] [–maicos] [–thickness] [–OP] [–range 0-1000] [–debug] [-h]

This script allows you to compute properties: APL, thickness, PCA relaxation times, MAICOS (density profiles, water orientation, dielectric profiles, X-ray form factor).

param range:

Range of system IDs to analyze, e.g. 0-1000. The interval can be opened at either end, e.g. -50 or 25-. Use *-0 to analyze all just-added systems.

param apl:

Compute APL (Area Per Lipid) for all systems.

param nmrpca:

Compute NMR PCA for all systems.

param maicos:

Compute MAICOS for all systems.

param thickness:

Compute Thickness for all systems.

param OP:

Compute Order Parameter for all systems.

param debug:

Enable debug logging.

param help:

Show this help message and exit.