solution
fit_model(unfitted_model_file, translation, rotation, fitted_model_file)
Fit a model PDB file according to the given translation and rotation.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
unfitted_model_file
|
Path
|
Path to the input PDB file |
required |
translation
|
ndarray
|
Translation vector (numpy array of shape (3,)) |
required |
rotation
|
ndarray
|
Rotation matrix (3x3 numpy array) |
required |
fitted_model_file
|
Path
|
Path to save the fitted model PDB file |
required |
fit_models(solutions, powerfit_root_run_dir)
Fit model PDB files according to the translation and rotation in solutions DataFrame.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
solutions
|
DataFrame
|
DataFrame with columns "pdb_file", "translation", "rotation", and "powerfit_run_id" |
required |
powerfit_root_run_dir
|
Path
|
Directory to save the fitted model PDB files. Should be directory where powerfit runs are stored. |
required |
Returns:
| Type | Description |
|---|---|
DataFrame
|
DataFrame with columns "powerfit_run_id", "structure", "rank", "fitted_model_file", and "unfitted_model_file" |