Deborah.Miriam.ReweightingBundle

struct ReweightingSolverBundle{T}

Structure to hold multiple Deborah.Miriam.Reweighting.ReweightingSolver instances along with metadata for ensemble tagging and configuration tracking.

Fields

solvers::Vector{Reweighting.ReweightingSolver{T}}: Vector of Reweighting.ReweightingSolver{T} for each ensemble array
tags::Vector{String}: Identifier tags for each ensemble (e.g., "Y_tr", "Y_bc", "Y_ul")
conf_nums::Vector{Vector{Int}}: Flattened configuration numbers per solver, useful for traceability

ReweightingSolverBundle(
    bundle::Ensemble.EnsembleArrayBundle{T}, 
    maxiter::Int, 
    eps::T
) where T -> ReweightingSolverBundle{T}

Construct a ReweightingSolverBundle by initializing a solver for each ensemble array.

Arguments

bundle::Ensemble.EnsembleArrayBundle{T}: Structure containing ensemble arrays and tags
maxiter::Int: Maximum number of iterations for solver convergence
eps::T: Convergence tolerance

Returns

A ReweightingSolverBundle containing initialized solvers and configuration indices

calc_f_all!(
    rw_bundle::ReweightingSolverBundle,
    info_file::String,
    jobid::Union{Nothing, String}=nothing
) -> Nothing

Compute free energy differences $f$ for all solvers in the bundle.

Arguments

rw_bundle::ReweightingSolverBundle: A bundle of reweighting solvers (each with a different trace source).
info_file::String: Path to the TOML file where solver summary info is saved.
jobid::Union{Nothing, String}: Optional job ID for logging context.

Behavior

Iterates over each solver in the bundle and calls Deborah.Miriam.Reweighting.calc_f! with its corresponding tag.
Logs progress and timing info for each tag.

Returns

calc_w_all!(
    rw_bundle::ReweightingSolverBundle,
    paramT::Ensemble.Params
) -> Nothing

Compute reweighting weights $w_i(\kappa_T)$ for all solvers in the bundle using the same target parameter set.

Arguments

rw_bundle::ReweightingSolverBundle: A bundle of reweighting solvers containing ensemble data.
paramT::Ensemble.Params: Target simulation parameters (including $\kappa_T$) to compute weights against.

Behavior

Calls Deborah.Miriam.Reweighting.calc_w! on each solver in the bundle using the provided paramT.

Returns