mindspore.ops.Dihedral14CFEnergy
- class mindspore.ops.Dihedral14CFEnergy(nb14_numbers, atom_numbers)[source]
Calculate the Coulumb part of 1,4 dihedral energy correction for each necessary dihedral terms on the corresponding atoms.
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.
\[dr = (x_a-x_b, y_a-y_b, z_a-z_b)\]\[E = k*q_a*q_b/|dr|\]- Parameters
nb14_numbers (int32) – the number of necessary dihedral 1,4 terms m.
atom_numbers (int32) – the number of atoms n.
- Inputs:
uint_crd_f (Tensor) - The unsigned int coordinate value of each atom. The data type is uint32 and the shape is \((n, 3)\).
LJ_type (Tensor) - The Lennard-Jones type of each atom. The data type is int32 and the shape is \((n,)\).
charge (Tensor) - The charge of each atom. The data type is float32 and the shape is \((n,)\).
boxlength_f (Tensor) - The length of molecular simulation box in 3 dimensions. The data type is float32 and the shape is \((3,)\).
a_14 (Tensor) - The first atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).
b_14 (Tensor) - The second atom index of each dihedral 1,4 term. The data type is int32 and the shape is \((m,)\).
cf_scale_factor (Tensor) - The scale factor for the Coulomb part of force correction for each dihedral 1,4 terms. The data type is float32 and the shape is \((m,)\).
- Outputs:
ene (Tensor) - The accumulated potential energy of each atom. The data type is float32 and the shape is \((m,)\).
- Supported Platforms:
GPU