"""
MDSuite: A Zincwarecode package.
License
-------
This program and the accompanying materials are made available under the terms
of the Eclipse Public License v2.0 which accompanies this distribution, and is
available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information
-------------------
email: zincwarecode@gmail.com
github: https://github.com/zincware
web: https://zincwarecode.com/
Citation
--------
If you use this module please cite us with:
Summary
-------
"""
from dataclasses import dataclass
from mdsuite.database.simulation_database import PropertyInfo
# disable init. This class is not supposed to be changed from its default values
[docs]@dataclass(frozen=True, init=False)
class MDSuiteProperties:
"""The names of properties used by MDSuite.
Use members in the code whenever referencing properties. A string is only needed when
writing/reading the database.
Non-obvious members are described below:
Attributes
----------
scaled_positions:
Particle positions relative to the box size. All entries are in [0, box_length]
box_length:
The lengths of the three sides of the simulation box. Assumes a cuboid.
time_step: float
The time step of the simulation. Not to be confused with sample_rate.
sample_rate: int
The number of timesteps between successive samples.
"""
temperature = PropertyInfo("Temperature", 1)
time = PropertyInfo("Time", 1)
thermal_flux = PropertyInfo("Thermal_Flux", 3)
stress_viscosity = PropertyInfo("Stress_Visc", 3)
momentum_flux = PropertyInfo("Momentum_Flux", 3)
ionic_current = PropertyInfo("Ionic_Current", 3)
translational_dipole_moment = PropertyInfo("Translational_Dipole_Moment", 3)
positions = PropertyInfo("Positions", 3)
scaled_positions = PropertyInfo("Scaled_Positions", 3)
box_length = PropertyInfo("Box_Array", 3) # TODO experiment-wide properties should
# get their names from here, too
unwrapped_positions = PropertyInfo("Unwrapped_Positions", 3)
scaled_unwrapped_positions = PropertyInfo("Scaled_Unwrapped_Positions", 3)
velocities = PropertyInfo("Velocities", 3)
velocities_from_positions = PropertyInfo("Velocities_From_Positions", 3)
momenta = PropertyInfo("Momenta", 3)
forces = PropertyInfo("Forces", 3)
box_images = PropertyInfo("Box_Images", 3)
dipole_orientation_magnitude = PropertyInfo("Dipole_Orientation_Magnitude", 1)
angular_velocity_spherical = PropertyInfo("Angular_Velocity_Spherical", 3)
angular_velocity_non_spherical = PropertyInfo("Angular_Velocity_Non_Spherical", 3)
torque = PropertyInfo("Torque", 3)
integrated_heat_current = PropertyInfo("Integrated_Heat_Current", 3)
kinaci_heat_current = PropertyInfo("Kinaci_Heat_Current", 3)
charge = PropertyInfo("Charge", 1)
energy = PropertyInfo("Energy", 1)
kinetic_energy = PropertyInfo("Kinetic_Energy", 1)
potential_energy = PropertyInfo("Potential_Energy", 1)
stress = PropertyInfo("Stress", 6)
time_step = PropertyInfo("Time_Step", 1)
sample_rate = PropertyInfo("Sample_Rate", 1)
mdsuite_properties = MDSuiteProperties()