`typing`#

Documents commonly used types in chemtrain.

Templates#

class EnergyFn(*args, **kwargs)[source]#

__call__(position, neighbor=None, **kwargs)[source]#

Computes the energy for a given conformation.

Parameters:

position (Union[Array, ndarray, bool, number, bool, int, float, complex]) – Positions of the particles
neighbor (NeighborList) – Updated neighborlist
**kwargs – Additional parameters to the energy function, e.g., the thermostat temperature "kbt".

Return type:

Returns:

Returns the potential energy of the system.

class EnergyFnTemplate(*args, **kwargs)[source]#

__call__(energy_params)[source]#

Initialies the energy function with parameters.

Parameters:: energy_params (Any) – Parameters for the energy function.
Return type:: EnergyFn
Returns:: Returns a concrete potential energy function.

class ErrorFn(*args, **kwargs)[source]#

__call__(predictions, targets, mask=None, weights=None)[source]#

Computes the error of the predictions.

Parameters:

predictions (Union[Array, ndarray, bool, number, bool, int, float, complex]) – Predicted values with same shape as targets
targets (Union[Array, ndarray, bool, number, bool, int, float, complex]) – Target values
mask (Union[Array, ndarray, bool, number, bool, int, float, complex]) – Masks out invalid predictions along the first axis.
weights (Union[Array, ndarray, bool, number, bool, int, float, complex]) – Weights for the error calculation.

Return type:

Returns:

Returns the masked error value.

class TrajFn(*args, **kwargs)[source]#

__call__(quantity_trajs, weights=None)[source]#

Call self as a function.

Return type:: Union[Array, ndarray, bool, number, bool, int, float, complex]

class QuantityComputeFunction(*args, **kwargs)[source]#

__call__(state, **kwargs)[source]#

Call self as a function.

Return type:: Union[Array, ndarray, bool, number, bool, int, float, complex]

class ComputeFn(*args, **kwargs)[source]#

__call__(state, neighbor: NeighborList = None, **kwargs) → Any[source]#

Call self as a function.