Base class for all CHARMM residue-based topology.
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Public Member Functions |
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void | add_angle (const CHARMMBond< 3 > &bond) |
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void | add_atom (const CHARMMAtomTopology &atom) |
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void | add_bond (const CHARMMBond< 2 > &bond) |
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void | add_dihedral (const CHARMMBond< 4 > &bond) |
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void | add_improper (const CHARMMBond< 4 > &bond) |
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const CHARMMBond< 3 > & | get_angle (unsigned int index) const |
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CHARMMBond< 3 > & | get_angle (unsigned int index) |
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const CHARMMAtomTopology & | get_atom (std::string name) const |
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const CHARMMAtomTopology & | get_atom (AtomType type) const |
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CHARMMAtomTopology & | get_atom (std::string name) |
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const CHARMMAtomTopology & | get_atom (unsigned int i) const |
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const CHARMMBond< 2 > & | get_bond (unsigned int index) const |
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CHARMMBond< 2 > & | get_bond (unsigned int index) |
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const CHARMMBond< 4 > & | get_dihedral (unsigned int index) const |
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CHARMMBond< 4 > & | get_dihedral (unsigned int index) |
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const CHARMMBond< 4 > & | get_improper (unsigned int index) const |
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CHARMMBond< 4 > & | get_improper (unsigned int index) |
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unsigned int | get_number_of_angles () const |
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unsigned int | get_number_of_atoms () const |
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unsigned int | get_number_of_bonds () const |
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unsigned int | get_number_of_dihedrals () const |
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unsigned int | get_number_of_impropers () const |
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std::string | get_type () const |
Protected Member Functions |
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| CHARMMResidueTopologyBase (std::string type) |
Protected Attributes |
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std::vector< CHARMMBond< 3 > > | angles_ |
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std::vector< CHARMMAtomTopology > | atoms_ |
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std::vector< CHARMMBond< 2 > > | bonds_ |
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std::vector< CHARMMBond< 4 > > | dihedrals_ |
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std::vector< CHARMMBond< 4 > > | impropers_ |
