mindspore.ops.MapCenterOfMass

class mindspore.ops.MapCenterOfMass(residue_numbers)[source]

Map all atoms in the same residue to the same periodic box, scale if necessary (usually in pressurestat). Assume system has n atoms.

Warning

This is an experimental prototype that is subject to change and/or deletion.

Inputs:

start (Tensor) - The start atom index of each residue. The data type is int32 and the shape is \((m,)\).
end (Tensor) - The end atom index of each residue. The data type is int32 and the shape is \((m,)\).
center_of_mass (Tensor) - The coordinate of centroid of each residue. The data type is float32 and the shape is \((m, 3)\).
box_length (Tensor) - The box length of the simulation box. The data type is float32 and the shape is \((3,)\).
no_wrap_crd (Tensor) - The coordinate of each atom before wrap. The data type is float32 and the shape is \((n, 3)\).
crd (Tensor) - The coordinate of each atom after wrap. The data type is float32 and the shape is \((n, 3)\).
scaler (Tensor) - The scaler of system. The data type is float32 and the shape is \((1,)\).

Outputs:

res (Tensor) - The return value after updating successfully. The data type is float32 and the shape is \((1,)\).

Supported Platforms:

GPU