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This PR introduces a new struct
StateVecwhich contains a list of references to states and can be generated e.g. from a phase diagram or an adsorption isotherm to conveniently calculate properties of all states. Unfortunately, for the python interface the states need to be cloned. In this context some optimizations for the interfaces of phase equilibrium and diagram calculations are included:_tand_pfunctions is eliminated, because the code is well capable to determine the specification of the phase equilibrium from the units alone.PhaseDiagramBinaryandPhaseDiagramPurehad the same data structure and are thus combined into one single structPhaseDiagramPhase diagrams can now be calculated using
PhaseDiagram::pure,PhaseDiagram::binary_vle,PhaseDiagram::lle(technically this functionality can be used for an arbitrary number of components), andPhaseDiagram::binary_vlle(which returns an instance ofPhaseDiagramHetero).Single phase equilibria can be calculated from
PhaseEquilibrium::pure,PhaseEquilibrium::bubble_point,PhaseEquilibrium::dew_point,PhaseEquilibrium::tp_flash,PhaseEquilibrium::heteroazeotrope, andPhaseEquilibrium::vle_pure_comps. The latter is modified to return states with the same amount of components as the initial equation of state, as it is mainly used to calculate limiting behaviors of phase diagrams.closes #46