mindspore.ops.BondForce

class mindspore.ops.BondForce(bond_numbers, atom_numbers)[source]

Calculate the force exerted by the simple harmonic bond on the corresponding atoms. Assume the number of harmonic bonds is m and the number of atoms is n.

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.

d r = (x_{1} - x_{2}, y_{1} - y_{2}, z_{1} - z_{2})

F = (F_{x}, F_{y}, F_{z}) = 2 * k * (1 - r_{0} / | d r |) * d r

Parameters

atom_numbers (int32) – the number of atoms n.
bond_numbers (int32) – the number of harmonic bonds m.

Inputs:

uint_crd_f (Tensor) - The unsigned int coordinate value of each atom. The data type is uint32 and the shape is $(n, 3)$ .
scaler_f (Tensor) - The 3-D scale factor (x, y, z), between the real space float coordinates and the unsigned int coordinates. The data type is float32 and the shape is $(3,)$ .
atom_a (Tensor) - The first atom index of each bond. The data type is int32 and the shape is $(m,)$ .
atom_b (Tensor) - The second atom index of each bond. The data type is int32 and the shape is $(m,)$ .
bond_k (Tensor) - The force constant of each bond. The data type is float32 and the shape is $(m,)$ .
bond_r0 (Tensor) - The equlibrium length of each bond. The data type is float32 and the shape is $(m,)$ .

Outputs:

frc_f (Tensor) - The force felt by each atom. The data type is float32 and the shape is $(n, 3)$ .

Supported Platforms:

GPU