MayerSampling
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class MayerSampling : public feasst::Criteria
Mayer-sampling Monte Carlo acceptance criteria (see https://doi.org/10.1103/PhysRevLett.92.220601).
Public Functions
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MayerSampling(argtype args = argtype())
args:
num_trials_per_iteration: define an iteration as a number of trials (as measured by number of calls to is_accepted) default: 1e9.
intra_potential: index of intramolecular potential that will be used to select the move. Ignore if -1 (default: -1).
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bool is_accepted(const System &system, Acceptance *acceptance, Random *random)
Return whether or not the trial attempt should be accepted.
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const Accumulator &mayer() const
Return the mayer ensemble of the full potential.
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const Accumulator &mayer_ref() const
Return the mayer ensemble of the reference potential.
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double second_virial_ratio() const
Return the ratio of the second virial coefficient of the full potential to the second virial coefficient of the reference potential.
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double second_virial_ratio_block_stdev() const
Return the block standard deviation of the second_virial_ratio. This is computed using the error propogation formula variance formula:
\(f = mayer/mayer_ref\)
\(\sigma_f = \sqrt{(\sigma_{mayer}/mayer_ref)^2 + (f\sigma_{mayer_ref}/mayer_ref)^2}\)
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std::string write() const
Return a human-readable output of all data (not as brief as status).
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MayerSampling(argtype args = argtype())