6 1. Update of
IMP::ScoreState objects. These must be done in a partially ordered manner as some depend on one another (e.g., the contents of a non-bonded list depend on the coordinates of a member of a rigid body). The order is computed as part of the [dependencies](@ref dependencies). When OpenMP is used, independent
ScoreStates are updated in parallel
8 1. Evaluation of the
IMP::Restraint objects. In principle, all restraint evaluations, done
using the IMP::Restraint::add_to_score_and_derivatives()
function are independent and so can be done in parallel. They use the ScoreAccumulator and DerivativeAccumulator to add appropriate values to the total score, and when requested, individual variable derivatives.