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!19350 0704 operations 

Merge pull request !19350 from jiahongQian/code_docs_master
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i-robot 2021-07-05 06:20:42 +00:00 committed by Gitee
parent 6289da72d0 ff352f0d0c
commit 0d18a87ca9
2 changed files with 3 additions and 42 deletions
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2
mindspore/nn/probability/infer/variational/svi.py
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@ -57,7 +57,7 @@ class SVI:
train_dataset (Dataset): A training dataset iterator.
epochs (int): Total number of iterations on the data. Default: 10.
Outputs:
Returns:
Cell, the trained probability network.
"""
epochs = Validator.check_positive_int(epochs)

43
mindspore/ops/operations/sponge_ops.py
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@ -398,41 +398,6 @@ class DihedralForce(PrimitiveWithInfer):
on the corresponding atoms. Assume the number of dihedral terms is m and
the number of atoms is n.
.. math::
dr_{ab} = (x_b-x_a, y_b-y_a, z_b-z_a)
.. math::
dr_{cb} = (x_b-x_c, y_b-y_c, z_b-z_c)
.. math::
dr_{cd} = (x_d-x_c, y_d-y_c, z_d-z_c)
.. math::
r1 = dr_{ab}*dr_{cb}
.. math::
r2 = dr_{cd}*dr_{cb}
.. math::
phi = pi - sign(inner_product(r1*r2), dr_{cb})
* arccos(inner_product(r1, r2)/|r1|/|r2|)
.. math::
dEdphi = n*phi*(k*cos(phi_0)*sin(n*phi) - k*sin(phi_0)*cos(n*phi))/sin(phi)
.. math::
dphidr1 = r2/|r1|/|r2| + cos(phi)/|r1|^2*r1
.. math::
dphidr2 = r1/|r1|/|r2| + cos(phi)/|r2|^2*r2
.. math::
dEdra = dEdphi * dr_{cb} * dphidr1
.. math::
dEdrd = dEdphi * dphi_dr2 * dr_{cb}
.. math::
dEdrjpart = dEdphi * ((dr_{ab} * dphidr1) + (dr_{cd} * dphidr2))
.. math::
F_a = dEdri
.. math::
F_b = dEdrjpart - dEdri
.. math::
F_c = - dEdrl - dEdrjpart
.. math::
F_d = dEdrl
Args:
dihedral_numbers(int32): the number of dihedral terms m.
@ -521,10 +486,6 @@ class DihedralEnergy(PrimitiveWithInfer):
Calculate the potential energy caused by dihedral terms for each 4-atom pair.
Assume our system has n atoms and m dihedral terms.
.. math::
E = k(1 + cos(n*phi - phi_0))
Args:
dihedral_numbers(int32): the number of dihedral terms m.
@ -2110,7 +2071,7 @@ class LJEnergy(PrimitiveWithInfer):
.. math::
E = A/|dr|^{12} - B/|dr|^{6}
Agrs:
Args:
atom_numbers(int32): the number of atoms, n.
cutoff_square(float32): the square value of cutoff.
@ -2198,7 +2159,7 @@ class LJForce(PrimitiveWithInfer):
F = (-12*A/|dr|^{14} + 6*B/|dr|^{8}) * dr
Agrs:
Args:
atom_numbers(int32): the number of atoms, n.
cutoff_square(float32): the square value of cutoff.