mdsuite.database.mdsuite_properties module

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

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Summary

class mdsuite.database.mdsuite_properties.MDSuiteProperties

Bases: object

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:

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

The time step of the simulation. Not to be confused with sample_rate.

Type:

float

sample_rate

The number of timesteps between successive samples.

Type:

int

angular_velocity_non_spherical = PropertyInfo(name='Angular_Velocity_Non_Spherical', n_dims=3)

angular_velocity_spherical = PropertyInfo(name='Angular_Velocity_Spherical', n_dims=3)

box_images = PropertyInfo(name='Box_Images', n_dims=3)

box_length = PropertyInfo(name='Box_Array', n_dims=3)

charge = PropertyInfo(name='Charge', n_dims=1)

dipole_orientation_magnitude = PropertyInfo(name='Dipole_Orientation_Magnitude', n_dims=1)

energy = PropertyInfo(name='Energy', n_dims=1)

forces = PropertyInfo(name='Forces', n_dims=3)

integrated_heat_current = PropertyInfo(name='Integrated_Heat_Current', n_dims=3)

ionic_current = PropertyInfo(name='Ionic_Current', n_dims=3)

kinaci_heat_current = PropertyInfo(name='Kinaci_Heat_Current', n_dims=3)

kinetic_energy = PropertyInfo(name='Kinetic_Energy', n_dims=1)

momenta = PropertyInfo(name='Momenta', n_dims=3)

momentum_flux = PropertyInfo(name='Momentum_Flux', n_dims=3)

positions = PropertyInfo(name='Positions', n_dims=3)

potential_energy = PropertyInfo(name='Potential_Energy', n_dims=1)

sample_rate = PropertyInfo(name='Sample_Rate', n_dims=1)

scaled_positions = PropertyInfo(name='Scaled_Positions', n_dims=3)

scaled_unwrapped_positions = PropertyInfo(name='Scaled_Unwrapped_Positions', n_dims=3)

stress = PropertyInfo(name='Stress', n_dims=6)

stress_viscosity = PropertyInfo(name='Stress_Visc', n_dims=3)

temperature = PropertyInfo(name='Temperature', n_dims=1)

thermal_flux = PropertyInfo(name='Thermal_Flux', n_dims=3)

time = PropertyInfo(name='Time', n_dims=1)

time_step = PropertyInfo(name='Time_Step', n_dims=1)

torque = PropertyInfo(name='Torque', n_dims=3)

translational_dipole_moment = PropertyInfo(name='Translational_Dipole_Moment', n_dims=3)

unwrapped_positions = PropertyInfo(name='Unwrapped_Positions', n_dims=3)

velocities = PropertyInfo(name='Velocities', n_dims=3)

velocities_from_positions = PropertyInfo(name='Velocities_From_Positions', n_dims=3)