searchDATABANK module

class searchDATABANK.Data(molecule, data_path)[source]: Bases: object

class searchDATABANK.Simulation(readme, data, indexingPath)[source]

Bases: object

getLipids(molecules=dict_keys(['POPC', 'POPG', 'POPS', 'POPE', 'PYPC', 'PAzePCprot', 'PAzePCdeprot', 'DMPC', 'DPPC', 'DPPE', 'DPPG', 'DEPC', 'DRPC', 'DYPC', 'DLPC', 'DLIPC', 'DOG', 'DOPC', 'DOPE', 'DDOPC', 'DOPS', 'DSPC', 'DAPC', 'DMTAP', 'SDG', 'SDPE', 'SOPC', 'POPI', 'SAPI', 'SAPI24', 'SAPI25', 'SLPI', 'CER', 'CER180', 'CHOL', 'DCHOL', 'DHMDMAB', 'SLiPC', 'SM16', 'SM18', 'TOCL', 'TLCL_0H', 'GM1', 'DPPGK', 'GB3']))[source]

getIons(ions)[source]

molarFraction(molecule, molecules=dict_keys(['POPC', 'POPG', 'POPS', 'POPE', 'PYPC', 'PAzePCprot', 'PAzePCdeprot', 'DMPC', 'DPPC', 'DPPE', 'DPPG', 'DEPC', 'DRPC', 'DYPC', 'DLPC', 'DLIPC', 'DOG', 'DOPC', 'DOPE', 'DDOPC', 'DOPS', 'DSPC', 'DAPC', 'DMTAP', 'SDG', 'SDPE', 'SOPC', 'POPI', 'SAPI', 'SAPI24', 'SAPI25', 'SLPI', 'CER', 'CER180', 'CHOL', 'DCHOL', 'DHMDMAB', 'SLiPC', 'SM16', 'SM18', 'TOCL', 'TLCL_0H', 'GM1', 'DPPGK', 'GB3']))[source]

ionConcentration(molecule, exp_counter_ions)[source]

totalLipidConcentration()[source]

class searchDATABANK.Experiment(readme, data, dataPath, exptype)[source]

Bases: object

getLipids(molecules=dict_keys(['POPC', 'POPG', 'POPS', 'POPE', 'PYPC', 'PAzePCprot', 'PAzePCdeprot', 'DMPC', 'DPPC', 'DPPE', 'DPPG', 'DEPC', 'DRPC', 'DYPC', 'DLPC', 'DLIPC', 'DOG', 'DOPC', 'DOPE', 'DDOPC', 'DOPS', 'DSPC', 'DAPC', 'DMTAP', 'SDG', 'SDPE', 'SOPC', 'POPI', 'SAPI', 'SAPI24', 'SAPI25', 'SLPI', 'CER', 'CER180', 'CHOL', 'DCHOL', 'DHMDMAB', 'SLiPC', 'SM16', 'SM18', 'TOCL', 'TLCL_0H', 'GM1', 'DPPGK', 'GB3']))[source]

getIons(ions)[source]

searchDATABANK.loadSimulations()[source]: Generates the list of Simulation objects. Go through all README.yaml files.

searchDATABANK.loadExperiments(experimentType)[source]: Loops over the experiment entries in the experiment databank and read experiment readme and order parameter files into objects.

searchDATABANK.findPairs(experiments, simulations)[source]

searchDATABANK.logPairs(pairs, fd)[source]

Write found correspondences into log file.

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

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