RadiusOfGyration

class RadiusOfGyration : public feasst::Analyze

Accumulate average radius of gyration.

Public Functions

RadiusOfGyration(argtype args = argtype())

args:

• group_index: index of the Configuration::group (default: 0).

std::string header(const Criteria &criteria, const System &system, const TrialFactory &trials) const

Return the header for writing.

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.

const Accumulator &radius_of_gyration() const

Return the squared radius of gyration.

const Accumulator &rg_e() const

Return the accumulator for radius of gyration times the energy for extrapolation.