Macrostate¶
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class
Macrostate¶ The macrostate is the statistical mechanical variable to which we apply bias using flat-histogram methods. Thus, for example, in the grand canonical ensemble with a single component, the macrostate is the number of particles. To apply the flat histogram methods, the macrostate is be broken into a contiguous series of “bins”.
Subclassed by feasst::MacrostateBeta, feasst::MacrostateEnergy, feasst::MacrostateMorph, feasst::MacrostateNumParticles
Public Functions
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Macrostate(const Histogram &histogram, argtype args = argtype())¶ args:
soft_max : optionally, set a soft maximum (default: last histogram bin). These soft limits may be changed during a simulation. Note that this max is an integer bin number.
soft_min : minimum as described above (default: same as histogram).
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Macrostate(argtype args = argtype())¶ A flattened version of the above constructor that takes Histogram arguments.
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void
set(const Histogram histogram)¶ Set the bins of the macrostate by providing a Histogram. This is required before the macrostate can be used for flat histogram methods. The histogram only serves to determine the bins, and should not be expanded or have values added during the course of the simulation.
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const int
soft_max() const¶ Return the soft maximum.
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const int
soft_min() const¶ Return the soft minimum.
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virtual double
value(const System &system, const Criteria &criteria, const Acceptance &acceptance) const = 0¶ Return the current value of the macrostate.
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int
bin(const System &system, const Criteria &criteria, const Acceptance &acceptance) const¶ Return the current bin of the macrostate.
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double
value(const int bin) const¶ Return the value of the bin.
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bool
is_allowed(const System &system, const Criteria &criteria, const Acceptance &acceptance) const¶ Return whether the current system macrostate is within permissible range given by the input histogram.
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void
swap_soft_bounds(Macrostate *macrostate)¶ Swap the soft bounds with another macrostate.
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