mindspore.ops.GetCenterOfMass

class mindspore.ops.GetCenterOfMass(residue_numbers)[source]

Get coordinate of centroid of each residue. Assume system has n atoms.

Warning

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

Parameters

residue_numbers (int32) – the number of residues m.

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 \((m,)\).

  • crd (Tensor) - The coordinate of each atom. The data type is float32 and the shape is \((n, 3)\).

  • atom_mass (Tensor) - The mass of each atom and the atom number is n. The data type is float32 and the shape is \((n,)\).

  • residue_mass_inverse (Tensor) - The inverse of mass of each residue. The data type is float32 and the shape is \((m,)\).

Outputs:

  • center_of_mass (Tensor) - The coordinate of centroid of each residue. The data type is float32 and the shape is \((m, 3)\).

Supported Platforms:

GPU