workflow
powerfit_commands(session_dir, options)
Generate PowerFit commands for fitting structures to a density map.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
session_dir
|
Path
|
Directory containing the session data, including PDB files. |
required |
options
|
PowerfitOptions
|
Options for generating PowerFit commands. |
required |
Returns:
| Type | Description |
|---|---|
tuple[list[str], int]
|
A tuple containing: - A list of PowerFit command strings. - The ID of the PowerFit run saved in the session database. |
powerfit_fit_models(session_dir, powerfit_run_id=None, top=10)
Fit models using PowerFit solutions.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
session_dir
|
Path
|
Directory containing the session data. |
required |
powerfit_run_id
|
int | None
|
Optional ID of the PowerFit run to report. If None, reports over all runs. |
None
|
top
|
int
|
Number of top solutions to fit. |
10
|
Returns:
| Type | Description |
|---|---|
DataFrame
|
A DataFrame containing the fitted models. See protein_detective.db.save_fitted_models function for details. |
powerfit_report(session_dir, powerfit_run_id=None)
Report PowerFit results.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
session_dir
|
Path
|
Directory containing the session data. |
required |
powerfit_run_id
|
int | None
|
Optional ID of the PowerFit run to report. If None, reports over all runs. |
None
|
Returns:
| Type | Description |
|---|---|
DataFrame
|
A DataFrame containing the PowerFit solutions. See protein_detective.db.powerfit_solutions for details. |
powerfit_runs(session_dir, options)
Run PowerFit on the PDB files in the session directory.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
session_dir
|
Path
|
Directory containing the session data, including PDB files. |
required |
options
|
PowerfitOptions
|
Options for running PowerFit. |
required |
Returns:
| Type | Description |
|---|---|
int
|
The ID of the PowerFit run saved in the session. |