Function util::parseLowVibTreatment

• Defined in File util.h

Function Documentation

LowVibTreatment util::parseLowVibTreatment(const std::string &str)

Parse a low-vibrational-frequency treatment name.

Parameters:

str – Input string (“harmonic”, “truhlar”, “grimme”, “minenkov”, “headgordon”, or integer 0-4)

Returns:

Corresponding LowVibTreatment enum value (defaults to Grimme on unknown input)