Function calc::calcthermo(const SystemData&, double, double)

• Defined in File calc.h

Function Documentation

ThermoResult calc::calcthermo(const SystemData &sys, double T, double P)

Calculate thermodynamic properties at given temperature and pressure.

This is the single source of truth for all thermodynamic computation. Returns a ThermoResult with per-contribution breakdown and totals.

Parameters:

• sys – SystemData structure with molecular data and parameters

• T – Temperature in Kelvin

• P – Pressure in atmospheres

Returns:

ThermoResult with per-contribution breakdown and totals