mchammer.StepResult

class mchammer.StepResult(step, position_matrix, max_bond_distance, log)

Bases: object

Results of a step.

Parameters:

• step (int) – Step number.

• position_matrix (np.ndarray) – A position matrix after performing this step. The shape of the matrix is (n, 3).

• max_bond_distance (float) – Max length of bonds to be optimized in Angstrom.

• log (str) – String log of this step.

Methods

get_properties

Get step properties.

Attributes

step
position_matrix
max_bond_distance
log

get_properties()

Get step properties.

Return type:

dict

log: str

max_bond_distance: float

position_matrix: np.ndarray

step: int