mindspore.ops.DihedralForce

class mindspore.ops.DihedralForce(*args, **kwargs)[source]

Calculate the force exerted by the dihedral term which made of 4-atoms on the corresponding atoms. Assume the number of dihedral terms is m and the number of atoms is n.

Parameters

dihedral_numbers (int32) – the number of dihedral terms m.

Inputs:

  • dihedral_numbers (int32) - the number of dihedral terms m.

  • uint_crd_f (Tensor, uint32) - [n, 3], the unsigned int coordinates value of each atom.

  • scaler_f (Tensor, float32) - [3,], the 3-D scale factor between the real space float coordinates and the unsigned int coordinates.

  • atom_a (Tensor, int32) - [m,], the 1st atom index of each dihedral.

  • atom_b (Tensor, int32) - [m,], the 2nd atom index of each dihedral.

  • atom_c (Tensor, int32) - [m,], the 3rd atom index of each dihedral.

  • atom_d (Tensor, int32) - [m,], the 4th atom index of each dihedral. 4 atoms are connected in the form a-b-c-d.

  • ipn (Tensor, int32) - [m,], the period of dihedral angle of each dihedral.

  • pk (Tensor, float32) - [m,], the force constant of each dihedral.

  • gamc (Tensor, float32) - [m,], k*cos(phi_0) of each dihedral.

  • gams (Tensor, float32) - [m,], k*sin(phi_0) of each dihedral.

  • pn (Tensor, float32) - [m,], the floating point form of ipn.

Outputs:

  • frc_f (Tensor, float32) - [n, 3], the force felt by each atom.

Supported Platforms:

GPU