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Normalizers Engine Utility

Normalization helpers for the ReaxFF engine adapter.

This module contains pure conversion logic that maps ReaxFF handler outputs into canonical reaxkit domain models. The adapter class imports these helpers to keep loader methods focused on source selection and orchestration.

Usage context

  • Data conversion: Transform handler dataframes/frames into typed domain models.
  • Connectivity assembly: Build sparse connectivity and charge/electrostatics views.
  • Adapter internals: Consumed by ReaxFFAdapter; not a public API module.

Function: trajectory_from_xmolout_handler

Public wrapper for trajectory normalization from XmoloutHandler.

Function: connectivity_from_fort7_handler

Public wrapper for connectivity normalization from Fort7Handler.

Function: charges_from_fort7_handler

Public wrapper for charge normalization from Fort7Handler.