delet trailing whitespace

pull/12678/head
lxh 4 years ago
parent 32f1c148bb
commit d37b4c1e88

@ -27,9 +27,9 @@ class BondForce(PrimitiveWithInfer):
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.
.. math::
dr = (x_1-x_2, y_1-y_2, z_1-z_2)
F = (F_x, F_y, F_z) = 2*k*(1 - r_0/|dr|)*dr
@ -74,10 +74,10 @@ class BondEnergy(PrimitiveWithInfer):
Assume our system has N atoms and M harmonic bonds.
.. math::
dr = (x_1-x_2, y_1-y_2, z_1-z_2)
E = k*(|dr| - r_0)^2
Inputs:
Same as operator BondForce().
@ -146,7 +146,7 @@ class BondForceWithAtomEnergy(PrimitiveWithInfer):
BondForceWithAtomEnergy:
Calculate bond force and harmonic potential energy together.
The calculation formula is the same as operator BondForce() and BondEnergy().
Inputs:
@ -190,7 +190,7 @@ class BondForceWithAtomVirial(PrimitiveWithInfer):
The Virial part is as follows:
.. math::
dr = (x_1-x_2, y_1-y_2, z_1-z_2)
virial = |dr|*(|dr| - r_0)*k
@ -233,15 +233,15 @@ class DihedralForce(PrimitiveWithInfer):
the number of atoms is N.
.. math::
dr_{ab} = (x_b-x_a, y_b-y_a, z_b-z_a)
dr_{cb} = (x_b-x_c, y_b-y_c, z_b-z_c)
dr_{cd} = (x_d-x_c, y_d-y_c, z_d-z_c)
r1 = dr_{ab}*dr_{cb}
r2 = dr_{cd}*dr_{cb}
phi = pi - sign(inner_product(r1*r2), dr_{cb})
phi = pi - sign(inner_product(r1*r2), dr_{cb})
* arccos(inner_product(r1, r2)/|r1|/|r2|)
dEdphi = n*phi*(k*cos(phi_0)*sin(n*phi) - k*sin(phi_0)*cos(n*phi))/sin(phi)
dphidr1 = r2/|r1|/|r2| + cos(phi)/|r1|^2*r1
@ -255,7 +255,7 @@ class DihedralForce(PrimitiveWithInfer):
F_b = dEdrjpart - dEdri
F_c = - dEdrl - dEdrjpart
F_d = dEdrl
Inputs:
- **uint_crd_f** (Tensor, uint32) - [N, 3], the unsigned int coordinates
value of each atom.
@ -277,7 +277,7 @@ class DihedralForce(PrimitiveWithInfer):
Supported Platforms:
``GPU``
Examples:
"""
@ -312,9 +312,9 @@ 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))
Inputs:
@ -363,7 +363,7 @@ class DihedralAtomEnergy(PrimitiveWithInfer):
energy of each atom.
The calculation formula is the same as operator DihedralEnergy().
Inputs:
Same as operator DihedralEnergy().
@ -451,13 +451,13 @@ class DihedralForceWithAtomEnergy(PrimitiveWithInfer):
class AngleForce(PrimitiveWithInfer):
"""
AngleForce:
Calculate the force exerted by angles made of 3 atoms on the
corresponding atoms. Assume the number of angles is M and the
number of atoms is N.
.. math::
dr_{ab} = (x_b-x_a, y_b-y_a, z_b-z_a)
dr_{cb} = (x_b-x_c, y_b-y_c, z_b-z_c)
theta = arccos(inner_product(dr_{ab}, dr_{cb})/|dr_{ab}|/|dr_{cb}|)
@ -470,7 +470,7 @@ class AngleForce(PrimitiveWithInfer):
Inputs:
- **uint_crd_f** (Tensor, uint32) - [N, 3], the unsigned int coordinate
value of each atom.
- **scaler_f** (Tensor, float32) - [3, 1], the 3-D scale factor between
- **scaler_f** (Tensor, float32) - [3, 1], the 3-D scale factor between
the real space float coordinates and the unsigned int coordinates.
- **atom_a** (Tensor, int32) - [M, 1], the 1st atom index of each angle.
- **atom_b** (Tensor, int32) - [M, 1], the 2nd and the central atom index
@ -483,9 +483,9 @@ class AngleForce(PrimitiveWithInfer):
Outputs:
- **frc_f** (Tensor, float32) - [N, 3], the force felt by each atom.
Supported Platforms:
Supported Platforms:
``GPU``
Examples:
"""
@ -516,7 +516,7 @@ class AngleEnergy(PrimitiveWithInfer):
Calculate the energy caused by 3-atoms angle term.
.. math::
dr_{ab} = (x_b-x_a, y_b-y_a, z_b-z_a)
dr_{cb} = (x_b-x_c, y_b-y_c, z_b-z_c)
theta = arccos(inner_product(dr_{ab}, dr_{cb})/|dr_{ab}|/|dr_{cb}|)

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