Welcome to MAPSCI’s documentation!

MAPSCI (Multipole Approach of Predicting and Scaling Cross Interactions) is an importable package used to estimate temperature-dependent cross-interaction parameters for the Mie potential using multipole moments. This is useful for the SAFT-𝛾-Mie equation of state, as well as Molecular Dynamics and Monte Carlo simulation methods.

This package can be a “black box” in thermodynamics calculations achieved with DESPASITO or as an imported package for scripting. A user will most often use the following higher-level functions:

• calc_polarizability()

• calc_self_mie_from_multipole()

• extended_combining_rules_fitting()

• extended_combining_rules_analytical()

These and other functions are defined in the API documentation. There, the quick_plots module contains optional tools to visualize the theory that is package contains. Lastly, the default behavior of this package is to not share calculation details with logging, although this capability can be enabled with the initiate_logger() utility.

Contents:

• Getting Started
  • How do I use it?
  • Installation
• API Documentation
  • multipole_mie_combining_rules
  • quick_plots
  • initiate_logger
• MAPSCI: How does it work?
  • Basic Use
  • Choosing the Bounds

Indices and tables

• Index

• Module Index

• Search Page