Traj
collect_data_from_frames
¶
PDB-frame data processing on a single processor
Source code in wisp/traj.py
runit(running, mutex, results_queue, items)
¶
Parameters:
Name | Type | Description | Default |
---|---|---|---|
running |
a mp.Value() object |
required | |
mutex |
a mp.Lock() object |
required | |
results_queue |
where the results will be stored [mp.Queue()] |
required | |
items |
the data to be processed, in a list |
required |
Source code in wisp/traj.py
value_func(params_and_res_keys_and_pdb_lines_and_res_maps)
¶
Process a single PDB frame: identify the relevant nodes
Parameters:
Name | Type | Description | Default |
---|---|---|---|
params_and_res_keys_and_pdb_lines_and_res_maps |
a tuple containing required information. The first item contains user-defined parameters (a UserInput object) The second item is a list containing string representations of each residue ("CHAIN_RESNAME_RESID") The third item is a list of strings representing the PDB frame to be processed, where each string contains a PDB ATOM or HETATM entry The fourth item is a dictionary that maps residue string identifiers ("CHAIN_RESNAME_RESID") to a list of the indices of the atoms that correspond to that residue |
required |
Source code in wisp/traj.py
multi_threading_to_collect_data_from_frames
¶
Launch PDB-frame processing on multiple processors
Source code in wisp/traj.py
__init__(inputs, num_processors=None)
¶
Parameters:
Name | Type | Description | Default |
---|---|---|---|
inputs |
the data to be processed, in a list |
required | |
num_processors |
int | None
|
the number of processors to use to process this data, an integer |
None
|