Function ThermoInterface::create_system_data

• Defined in File thermo.h

Function Documentation

void *ThermoInterface::create_system_data(const ThermoSettings &settings, const CommandContext &context, const std::string &input_file)

Convert CommandContext to SystemData for thermo module.

Parameters:

• context – ComChemKit command context

• input_file – Path to input file

Returns:

SystemData structure for thermo calculations