Traj
traj.collect_data_from_frames
¶
PDB-frame data processing on a single processor
nodes = {}
class-attribute
instance-attribute
¶
summed_coordinates = None
class-attribute
instance-attribute
¶
runit(running, mutex, results_queue, items)
¶
| PARAMETER | DESCRIPTION |
|---|---|
running
|
a mp.Value() object
|
mutex
|
a mp.Lock() object
|
results_queue
|
where the results will be stored [mp.Queue()]
|
items
|
the data to be processed, in a list
|
value_func(params_and_res_keys_and_pdb_lines_and_res_maps)
¶
Process a single PDB frame: identify the relevant nodes
| PARAMETER | DESCRIPTION |
|---|---|
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
|
traj.multi_threading_to_collect_data_from_frames(inputs, num_processors=None)
¶
Launch PDB-frame processing on multiple processors
| PARAMETER | DESCRIPTION |
|---|---|
inputs
|
the data to be processed, in a list
|
num_processors
|
the number of processors to use to process this data, an integer
TYPE:
|