mchammer.MCStepResult

class mchammer.MCStepResult(step, position_matrix, max_bond_distance, log, system_potential, nonbonded_potential, passed=None)

Bases: StepResult

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).

• passed (bool | None) – Flag for whether the MC move passed, or was reverted to the previous step.

• system_potential (float) – System potential of the structure after this step.

• nonbonded_potential (float) – Nonbonded potential of the structure after this step.

• 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

passed
step
log
position_matrix
system_potential
nonbonded_potential
max_bond_distance

get_properties()

Get step properties.

Return type:

dict

log: str

max_bond_distance: float

nonbonded_potential: float

passed: bool | None = None

position_matrix: np.ndarray

step: int

system_potential: float