MeanSquaredDisplacement

class MeanSquaredDisplacement : public feasst::Analyze

Compute the mean squared displacement of the sites over number of trials. Note that this is the traditional approach, not the more efficient order-n approach as described in Frenkel and Smit, Section 4.4.1. New origins are stored every fixed number of updates. Assume the number of particles does not change.

Public Functions

MeanSquaredDisplacement(const argtype &args = argtype())

args:

  • updates_per_origin: set the number of updates until creation of a new origin (default: 1000).

  • group_index: group_index associated with configuration (default: 0).

void initialize(Criteria *criteria, System *system, TrialFactory *trial_factory)

Initialize and precompute before trials.

void update(const Criteria &criteria, const System &system, const TrialFactory &trial_factory)

Perform update action.

std::string write(const Criteria &criteria, const System &system, const TrialFactory &trial_factory)

Perform write action.