Constants¶
Constants and variables used throughout Q2MM.
This module contains unit conversions, logging configuration, and other
physical constants. Element data (masses, radii, symbols) is centralized
in q2mm.elements; MASSES is re-exported here for backward
compatibility. Optimization defaults (WEIGHTS, STEPS) live in
q2mm.optimizers.defaults; regex patterns used by the parsers are
defined inline below, and this module is now their canonical location
following the removal of q2mm.parsers._patterns.
Module-level Constants
LOG_SETTINGS: Logging configuration dict (kept for backward compat). HARTREE_TO_KJMOL: Hartree to kJ/mol conversion factor. HARTREE_TO_J: Hartree to Joule conversion factor. HARTREE_TO_KCALMOL: Hartree to kcal/mol conversion factor. KCAL_TO_KJ: kcal to kJ conversion factor. BOHR_TO_ANG: Bohr radius to Angstrom conversion factor. FORCE_CONVERSION: Force constant conversion factor (au to mdyn/Å). AU_TO_MDYNA: Atomic units to mdyn/Å conversion factor. AU_TO_MDYN_ANGLE: Atomic units to mdyn·Å/rad² conversion factor. AVO: Avogadro's number. AMU_TO_KG: Atomic mass unit to kilogram conversion factor. SPEED_OF_LIGHT_MS: Speed of light in m/s. RAD_TO_DEG: Radians to degrees conversion factor. MASSES: Element symbol to monoisotopic mass mapping (re-exported). STEPS: Optimization step sizes (re-exported from optimizers.defaults). WEIGHTS: Optimization weights (re-exported from optimizers.defaults).