Scripts.BuildDatabank.searchDATABANK module

class Scripts.BuildDatabank.searchDATABANK.SearchSystem(readme)[source]

Bases: object

system: dict

idx_path: str

get_lipids(molecules=LipidSet[{'TOCL', 'CHOL', 'POPC', 'POPE', 'DPPC'}])[source]

get_ions(ions)[source]

molar_fraction(molecule, molecules=LipidSet[{'TOCL', 'CHOL', 'POPC', 'POPE', 'DPPC'}]) → float[source]

ion_conc(molecule, exp_counter_ions)[source]

total_lipid_conc()[source]

class Scripts.BuildDatabank.searchDATABANK.Experiment(readme: dict, molname: str, data_path: str, exptype: str)[source]

Bases: object

get_lipids(molecules=LipidSet[{'TOCL', 'CHOL', 'POPC', 'POPE', 'DPPC'}]) → List[str][source]

get_ions(ions) → List[str][source]

Scripts.BuildDatabank.searchDATABANK.load_simulations() → List[SearchSystem][source]: Generates the list of Simulation objects. Go through all README.yaml files.

Scripts.BuildDatabank.searchDATABANK.load_experiments(exp_type: str) → List[Experiment][source]: Loops over the experiment entries in the experiment databank and read experiment readme and order parameter files into objects.

Scripts.BuildDatabank.searchDATABANK.find_pairs(experiments: List[Experiment], simulations: List[SearchSystem])[source]

Scripts.BuildDatabank.searchDATABANK.log_pairs(pairs, fd: IO[str]) → None[source]

Write found correspondences into log file.

pairs: [(Simulation, Experiment), …] fd: file descriptor for writting into

Scripts.BuildDatabank.searchDATABANK.main()[source]: Main program function. Not for exporting.