AnalyzeBonds
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class AnalyzeBonds : public feasst::Analyze
Compute the distribution and moments of each type of bond and angle.
Arguments
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 radians. (default: 0.01).
angle_bin_center: center of first bin in angle histogram (default: 0).
dihedral_bin_width: bin width for dihedral histogram in units of radians. (default: 0.01).
dihedral_bin_center: center of first bin in dihedral histogram (default: 0).
Stepper arguments.
Public Functions
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void update(const MonteCarlo &mc)
Perform update action.
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void initialize(MonteCarlo *mc)
Initialize and precompute before trials.
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const Accumulator &bond(const int type) const
Return the average bond length.
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const Accumulator &angle(const int type) const
Return the average angle in radians.
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const Accumulator &dihedral(const int type) const
Return the average dihedral in radians.
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std::string write(const MonteCarlo &mc)
Perform write action.