unsaturated

reaction_path.pyx
View Options

			from libcpp.pair cimport pair
			from libcpp.string cimport string
			from reaction_path cimport ReactionPathModel
			from database cimport Database
			from database import DatabaseManager


			cdef class ReactionPathSimulation:
			"""The simulation to solve"""
			cdef ReactionPathModel* thisptr
			def __cinit__(self, thedatabase):
			self.thisptr = new ReactionPathModel()
			self.thedatabase = thedatabase
			def add_aqueous_species(self,
			bytes label,
			float initial_amount,
			float increase_amount):
			"""Add an aqueous system in the system"""
			self.thisptr.amount_aqueous.insert(
			pair[string, pair[float, float]](
			label,
			pair[float, float](initial_amount, increase_amount)))
			def add_mineral(self,
			bytes label,
			float initial_amount,
			float increase_amount):
			"""Add a mineral in the system"""
			self.thisptr.amount_minerals.insert(
			pair[string, pair[float, float]](
			label,
			pair[float, float](initial_amount, increase_amount)))
			def set_list_minerals(self, list_mineral_to_keep):
			"""Set the list of solid phases at equilibrium in the system"""
			self.thisptr.minerals_to_keep.reserve(len(list_mineral_to_keep))
			for mine in list_mineral_to_keep:
			self.thisptr.minerals_to_keep.push_back(mine)