diff --git a/alphafold/relax/amber_minimize.py b/alphafold/relax/amber_minimize.py index e3bdff5..f05e0e8 100644 --- a/alphafold/relax/amber_minimize.py +++ b/alphafold/relax/amber_minimize.py @@ -374,21 +374,22 @@ def _run_one_iteration( restraint_set: str, max_attempts: int, use_gpu: bool, - exclude_residues: Optional[Collection[int]] = None): + exclude_residues: Optional[Collection[int]] = None, +): """Runs the minimization pipeline. Args: pdb_string: A pdb string. max_iterations: An `int` specifying the maximum number of L-BFGS iterations. - A value of 0 specifies no limit. - tolerance: kcal/mol, the energy tolerance of L-BFGS. + A value of 0 specifies no limit. + tolerance: kcal/(mol * nm), the force tolerance of L-BFGS. stiffness: kcal/mol A**2, spring constant of heavy atom restraining potential. restraint_set: The set of atoms to restrain. max_attempts: The maximum number of minimization attempts. use_gpu: Whether to run on GPU. exclude_residues: An optional list of zero-indexed residues to exclude from - restraints. + restraints. Returns: A `dict` of minimization info. @@ -396,7 +397,7 @@ def _run_one_iteration( exclude_residues = exclude_residues or [] # Assign physical dimensions. - tolerance = tolerance * ENERGY + tolerance = tolerance * ENERGY / unit.nanometer stiffness = stiffness * ENERGY / (LENGTH**2) start = time.time() @@ -434,7 +435,8 @@ def run_pipeline( restraint_set: str = "non_hydrogen", max_attempts: int = 100, checks: bool = True, - exclude_residues: Optional[Sequence[int]] = None): + exclude_residues: Optional[Sequence[int]] = None, +): """Run iterative amber relax. Successive relax iterations are performed until all violations have been @@ -446,17 +448,17 @@ def run_pipeline( stiffness: kcal/mol A**2, the restraint stiffness. use_gpu: Whether to run on GPU. max_outer_iterations: The maximum number of iterative minimization. - place_hydrogens_every_iteration: Whether hydrogens are re-initialized - prior to every minimization. - max_iterations: An `int` specifying the maximum number of L-BFGS steps - per relax iteration. A value of 0 specifies no limit. - tolerance: kcal/mol, the energy tolerance of L-BFGS. - The default value is the OpenMM default. + place_hydrogens_every_iteration: Whether hydrogens are re-initialized prior + to every minimization. + max_iterations: An `int` specifying the maximum number of L-BFGS steps per + relax iteration. A value of 0 specifies no limit. + tolerance: kcal/(mol * nm), the force tolerance of L-BFGS. The default value + is the OpenMM default. restraint_set: The set of atoms to restrain. max_attempts: The maximum number of minimization attempts per iteration. checks: Whether to perform cleaning checks. exclude_residues: An optional list of zero-indexed residues to exclude from - restraints. + restraints. Returns: out: A dictionary of output values.