Modules and Classes¶
The code developed for MDSuite is quite broad and extensive. In the sections outlined below you will find the sphinx documentation for the classes and modules that have been developed for the analysis programs. We have tried to split it up as much as possible but in doing so may have introduced some human error. The full API tree is also provided which will conatin all of the modules.
Full API Tree¶
Software architecture¶
Database Information¶
Calculators¶
- mdsuite.calculators.einstein_diffusion_coefficients module
- mdsuite.calculators.einstein_helfand_ionic_conductivity module
- mdsuite.calculators.green_kubo_self_diffusion_coefficients module
- mdsuite.calculators.green_kubo_ionic_conductivity module
- mdsuite.calculators.green_kubo_thermal_conductivity module
- mdsuite.calculators.einstein_helfand_thermal_conductivity module
- mdsuite.calculators.kirkwood_buff_integrals module
- mdsuite.calculators.nernst_einstein_ionic_conductivity module
- mdsuite.calculators.potential_of_mean_force module
- mdsuite.calculators.radial_distribution_function module
- mdsuite.calculators.structure_factor module
Transformations¶
- mdsuite.transformations.integrated_heat_current module
- mdsuite.transformations.ionic_current module
- mdsuite.transformations.kinaci_integrated_heat_current module
- mdsuite.transformations.map_molecules module
- mdsuite.transformations.momentum_flux module
- mdsuite.transformations.scale_coordinates module
- mdsuite.transformations.thermal_flux module
- mdsuite.transformations.transformations module
- mdsuite.transformations.translational_dipole_moment module
- mdsuite.transformations.unwrap_coordinates module
- mdsuite.transformations.unwrap_via_indices module
- mdsuite.transformations.wrap_coordinates module