mindspore.ops.DihedralForceWithAtomEnergy
- class mindspore.ops.DihedralForceWithAtomEnergy(dihedral_numbers)[source]
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