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mindspore.ops.DihedralForceWithAtomEnergy

class mindspore.ops.DihedralForceWithAtomEnergy(dihedral_numbers)

Calculate dihedral force and potential energy together.

The calculation formula is the same as operator DihedralForce() and DihedralEnergy().

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

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

Inputs:

• uint_crd_f (Tensor) - The unsigned int coordinates value of each atom. The data type is uint32 and the shape is $(n,3)$.

• scaler_f (Tensor) - The 3-D scale factor 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 1st atom index of each dihedral. The data type is int32 and the shape is $(m,)$.

• atom_b (Tensor) - The 2nd atom index of each dihedral. The data type is int32 and the shape is $(m,)$.

• atom_c (Tenso) - The 3rd atom index of each dihedral. The data type is int32 and the shape is $(m,)$.

• atom_d (Tensor) - The 4th atom index of each dihedral. 4 atoms are connected in the form a-b-c-d. The data type is int32 and the shape is $(m,)$.

• ipn (Tensor) - The period of dihedral angle of each dihedral. The data type is int32 and the shape is $(m,)$.

• pk (Tensor) - The force constant of each dihedral. The data type is float32 and the shape is $(m,)$.

• gamc (Tensor) - k*cos(phi_0) of each dihedral. The data type is float32 and the shape is $(m,)$.

• gams (Tensor) - k*sin(phi_0) of each dihedral. The data type is float32 and the shape is $(m,)$.

• pn (Tensor) - The floating point form of ipn. The data type is float32 and the shape is $(m,)$.

Outputs:

• frc_f (Tensor) - Same as operator DihedralForce(). The data type is float32 and the shape is $(n,3)$.

• ene (Tensor) - Same as operator DihedralAtomEnergy(). The data type is float32 and the shape is $(n,)$.

Supported Platforms:

GPU