AnalyzeBonds

class AnalyzeBonds : public feasst::Analyze

Compute the distribution and moments of each type of bond and angle.

Public Functions

AnalyzeBonds(argtype args = argtype())

args:

• bond_bin_width: bin width for bond histogram (default: 1).

• bond_bin_center: center of first bin in bond histogram (default: 0).

• angle_bin_width: bin width for angle histogram in units of degrees. (default: 1).

• angle_bin_center: center of first bin in angle histogram (default: 0).

• dihedral_bin_width: bin width for dihedral histogram in units of degrees. (default: 1).

• dihedral_bin_center: center of first bin in dihedral histogram (default: 0).

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

Perform update action.

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

Initialize and precompute before trials.

const Accumulator &bond(const int type) const

Return the average bond in degrees.

const Accumulator &angle(const int type) const

Return the average angle in degrees.

const Accumulator &dihedral(const int type) const

Return the average dihedral in degrees.

const Histogram &bond_hist(const int type) const

Return the histogram of bond in degrees.

const Histogram &angle_hist(const int type) const

Return the histogram of angle in degrees.

const Histogram &dihedral_hist(const int type) const

Return the histogram of dihedral in degrees.

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

Perform write action.