Naoto Takeno

FLASK-SG: a program to compute chemical equilibria in metamorphic petrology

Abstract Chemical equilibrium calculation program for metamorphic petrology, FLASK-SG, was written for Unix variants (Linux, IRIX, Tru64 UNIX). It is also ported to Windows 95/98. The user specifies a temperature, pressure, and substance amounts (in moles of any chemical formula in C–H–O–Si–Al–Ti–Fe–Mn–Mg–Ca–Na–K system) to this program, then it calculates the stable mineral assemblage, mineral amounts, and gas composition under the given conditions using Gibbs free energy minimization method with the Holland and Powell (1990) data set. Searching algorithm for the stable mineral assemblage is the Metropolis Monte Carlo method. The coding language is C++, and experimental object oriented programming style is adopted to make the main program part as a class library. Model-dependent functions such as fugacity coefficients and activities are implemented as virtual methods of the “systems” class, so they can be easily changed as methods of inherited class from the “systems” class. These characteristics are aimed for a future “simulation kit”.