mindspore.ops.MDTemperature

class mindspore.ops.MDTemperature(residue_numbers, atom_numbers)[source]

Compute the MD temperature.

Because there is a large amount of inputs and each of them are related, there is no way to construct Examples using random methods. For details, refer the webpage SPONGE in MindSpore.

Parameters

  • residue_numbers (int32) – the number of residues m.

  • atom_numbers (int32) – the number of atoms n.

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 \((m,)\).

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

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

Outputs:

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

Supported Platforms:

GPU