# Copyright 2021-2023 @ Shenzhen Bay Laboratory &
# Peking University &
# Huawei Technologies Co., Ltd
#
# This code is a part of MindSPONGE:
# MindSpore Simulation Package tOwards Next Generation molecular modelling.
#
# MindSPONGE is open-source software based on the AI-framework:
# MindSpore (https://www.mindspore.cn/)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
# ============================================================================
"""
Velocity verlet integrator
"""
from typing import Tuple
import mindspore.numpy as msnp
from mindspore.ops import functional as F
from mindspore import Tensor, Parameter
from .integrator import Integrator, _integrator_register
from ..thermostat import Thermostat
from ..barostat import Barostat
from ..constraint import Constraint
from ...system import Molecule
from ...function import get_arguments
[文档]@_integrator_register('velocity_verlet')
class VelocityVerlet(Integrator):
r"""
A velocity verlet integrator based on "middle scheme" developed by Jian Liu, et al.
It is a subclass of :class:`sponge.control.Integrator`.
Reference Zhang, Z.; Liu, X.; Chen, Z.; Zheng, H.; Yan, K.; Liu, J.
A Unified Thermostat Scheme for Efficient Configurational Sampling for
Classical/Quantum Canonical Ensembles via Molecular Dynamics [J].
The Journal of Chemical Physics, 2017, 147(3).
Args:
system ( :class:`sponge.system.Molecule`): Simulation system.
thermostat ( :class:`sponge.control.Thermostat`): Thermostat for temperature coupling.
Default: ``None``.
barostat ( :class:`sponge.control.Barostat`): Barostat for pressure coupling.
Default: ``None``.
constraint ( :class:`sponge.control.Constraint`): Constraint algorithm.
Default: ``None``.
Inputs:
- **coordinate** (Tensor) - Coordinate. Tensor of shape :math:`(B, A, D)`.
Data type is float.
Here :math:`B` is the number of walkers in simulation,
:math:`A` is the number of atoms and
:math:`D` is the spatial dimension of the simulation system, which is usually 3.
- **velocity** (Tensor) - Velocity. Tensor of shape :math:`(B, A, D)`. Data type is float.
- **force** (Tensor) - Force. Tensor of shape :math:`(B, A, D)`. Data type is float.
- **energy** (Tensor) - Energy. Tensor of shape :math:`(B, 1)`. Data type is float.
- **kinetics** (Tensor) - Kinetics. Tensor of shape :math:`(B, D)`. Data type is float.
- **virial** (Tensor) - Virial. Tensor of shape :math:`(B, D)`. Data type is float.
- **pbc_box** (Tensor) - Pressure boundary condition box. Tensor of shape :math:`(B, D)`.
Data type is float.
- **step** (int) - Simulation step. Default: ``0``.
Outputs:
- coordinate, Tensor of shape :math:`(B, A, D)`. Coordinate. Data type is float.
- velocity, Tensor of shape :math:`(B, A, D)`. Velocity. Data type is float.
- force, Tensor of shape :math:`(B, A, D)`. Force. Data type is float.
- energy, Tensor of shape :math:`(B, 1)`. Energy. Data type is float.
- kinetics, Tensor of shape :math:`(B, D)`. Kinetics. Data type is float.
- virial, Tensor of shape :math:`(B, D)`. Virial. Data type is float.
- pbc_box, Tensor of shape :math:`(B, D)`. Periodic boundary condition box.
Data type is float.
Supported Platforms:
``Ascend`` ``GPU``
Examples:
>>> from sponge import Molecule
>>> from sponge.control import VelocityVerlet
>>> system = Molecule(template='water.tip3p.yaml')
>>> controller = VelocityVerlet(system)
"""
def __init__(self,
system: Molecule,
thermostat: Thermostat = None,
barostat: Barostat = None,
constraint: Constraint = None,
**kwargs,
):
super().__init__(
system=system,
thermostat=thermostat,
barostat=barostat,
constraint=constraint,
)
self._kwargs = get_arguments(locals(), kwargs)
# v(t+0.5) = v(t) + 0.5 * a(t) * dt
velocity_half = msnp.zeros_like(self.system.coordinate)
self.velocity_half = Parameter(velocity_half, name='velocity_half')
[文档] def set_velocity_half(self, velocity_half: Tensor) -> bool:
"""set the veloctiy before half step"""
return F.assign(self.velocity_half, velocity_half)
def construct(self,
coordinate: Tensor,
velocity: Tensor,
force: Tensor,
energy: Tensor,
kinetics: Tensor,
virial: Tensor = None,
pbc_box: Tensor = None,
step: int = 0,
) -> Tuple[Tensor, Tensor, Tensor, Tensor, Tensor, Tensor, Tensor]:
r"""
Update simulation step.
Args:
coordinate (Tensor): Tensor of shape :math:`(B, A, D)`. Data type is float.
velocity (Tensor): Tensor of shape :math:`(B, A, D)`. Data type is float.
force (Tensor): Tensor of shape :math:`(B, A, D)`. Data type is float.
energy (Tensor): Tensor of shape :math:`(B, 1)`. Data type is float.
kinetics (Tensor): Tensor of shape :math:`(B, D)`. Data type is float.
virial (Tensor): Tensor of shape :math:`(B, D)`. Data type is float.
pbc_box (Tensor): Tensor of shape :math:`(B, D)`. Data type is float.
step (int): Simulation step. Default: ``0``.
Returns:
- **coordinate** (Tensor) - Tensor of shape :math:`(B, A, D)`. Data type is float.
- **velocity** (Tensor) - Tensor of shape :math:`(B, A, D)`. Data type is float.
- **force** (Tensor) - Tensor of shape :math:`(B, A, D)`. Data type is float.
- **energy** (Tensor) - Tensor of shape :math:`(B, 1)`. Data type is float.
- **kinetics** (Tensor) - Tensor of shape :math:`(B, D)`. Data type is float.
- **virial** (Tensor) - Tensor of shape :math:`(B, D)`. Data type is float.
- **pbc_box** (Tensor) - Tensor of shape :math:`(B, D)`. Data type is float.
Note:
:math:`B` is the number of walkers in simulation.
:math:`A` is the number of atoms.
:math:`D` is the spatial dimension of the simulation system. Usually is 3.
"""
acceleration = self.acc_unit_scale * force * self._inv_mass
# if t > 0: v(t) = v(t-0.5) + 0.5 * a(t) * dt
velocity = msnp.where(step > 0, self.velocity_half +
0.5 * acceleration * self.time_step, velocity)
# v(t+0.5) = v(t) + 0.5 * a(t) * dt
velocity_half = velocity + 0.5 * acceleration * self.time_step
# (B,A,D) = (B,A,D) - (B,1,D)
velocity_half -= self.get_com_velocity(velocity_half)
kinetics = self.get_kinetics(velocity_half)
# R(t+0.5) = R(t) + 0.5 * v(t+0.5) * dt
coordinate_half = coordinate + velocity_half * self.time_step * 0.5
if self.thermostat is not None:
# v'(t) = f_T[v(t)]
coordinate_half, velocity_half, force, energy, kinetics, virial, pbc_box = \
self.thermostat(coordinate_half, velocity_half,
force, energy, kinetics, virial, pbc_box, step)
# R(t+1) = R(t+0.5) + 0.5 * v'(t) * dt
coordinate_new = coordinate_half + velocity_half * self.time_step * 0.5
if self.constraint is not None:
for i in range(self.num_constraint_controller):
coordinate_new, velocity_half, force, energy, kinetics, virial, pbc_box = \
self.constraint[i](
coordinate_new, velocity_half, force, energy, kinetics, virial, pbc_box, step)
if self.barostat is not None:
coordinate_new, velocity_half, force, energy, kinetics, virial, pbc_box = \
self.barostat(coordinate_new, velocity_half, force,
energy, kinetics, virial, pbc_box, step)
velocity = F.depend(velocity, F.assign(self.velocity_half, velocity_half))
return coordinate_new, velocity, force, energy, kinetics, virial, pbc_box