DatabankLib.bin.compute_databank module

Compute properties for systems of the databank.

Script can compute selected set of properties for selected range of systems of the databank. Properties available: APL, thickness, PCA relaxation times, MAICOS (density profiles, water orientation, dielectric profiles, X-ray form factor).

Usage:

nml_compute_databank [--apl] [--nmrpca] [--maicos] [--thickness] \
    [--OP] [--range 0-1000] [--debug] [-h]

Command line arguments:

--range=ID_RANGE

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

--apl

Compute APL (Area Per Lipid) for all systems.

--nmrpca

Compute NMR PCA for all systems.

--ff

Compute MAICOS electron density and form-factor for all systems.

--maicos

Compute MAICOS profiles for all systems.

--thickness

Compute Thickness for all systems.

--OP

Compute Order Parameter for all systems.

--debug

Enable debug logging.

--help

Show this help message and exit.

DatabankLib.bin.compute_databank.compute_databank()