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STORMM Source Documentation
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This is the complete list of members for stormm::topology::AtomGraphStage, including all inherited members.
| addAnglParameters(double k_eq_in, double th_eq_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_j_type=unknown_atom_type, const char4 atom_k_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addAtom(int z_number, int placement=-1, const char4 atom_name={ 'U', 'N', 'K', ' ' }, const char4 atom_type={ 'U', 'N', 'K', ' ' }, const char4 res_name={ 'U', 'N', 'K', ' ' }, int charge_index=-1, int lennard_jones_index=-1, double atomic_charge=0.0) | stormm::topology::AtomGraphStage | |
| addAtoms(const std::vector< int > &z_numbers, int placement=-1, const std::vector< int > &added_residue_limits={}, const std::vector< char4 > &added_atom_names={}, const std::vector< char4 > &added_atom_types={}, const std::vector< char4 > &added_residue_names={}, const std::vector< int > &added_charge_indices={}, const std::vector< int > &added_lennard_jones_indices={}, const std::vector< double > &added_atomic_charges={}) | stormm::topology::AtomGraphStage | |
| addBondParameters(double k_eq_in, double l_eq_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_j_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addCImpParameters(double k_eq_in, double phi_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_j_type=unknown_atom_type, const char4 atom_k_type=unknown_atom_type, const char4 atom_l_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addCmapParameters(const int dimension_in, const std::vector< double > &surf_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_j_type=unknown_atom_type, const char4 atom_k_type=unknown_atom_type, const char4 atom_l_type=unknown_atom_type, const char4 atom_m_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addDiheParameters(double ampl_in, double period_in, double phi_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_j_type=unknown_atom_type, const char4 atom_k_type=unknown_atom_type, const char4 atom_l_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addUbrdParameters(double k_eq_in, double l_eq_in, const char4 atom_i_type=unknown_atom_type, const char4 atom_k_type=unknown_atom_type) | stormm::topology::AtomGraphStage | |
| addVirtualSite(int parameter_index, int frame1_atom, int frame2_atom, int frame3_atom=-1, int frame4_atom=-1) | stormm::topology::AtomGraphStage | |
| addVirtualSites(const std::vector< int > ¶meter_indices, const std::vector< int > &frame1_atoms, const std::vector< int > &frame2_atoms, const std::vector< int > &frame3_atoms, const std::vector< int > &frame4_atoms) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(int atom_count_in=0, const std::vector< int > &residue_limits_in={}, ExceptionResponse policy_in=ExceptionResponse::DIE) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(const AtomGraph *ag_in, ExceptionResponse policy_in=ExceptionResponse::DIE) (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(const AtomGraph &ag_in, ExceptionResponse policy_in=ExceptionResponse::DIE) (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(const MdlMol *cmpd_in, ExceptionResponse policy_in=ExceptionResponse::DIE) (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(const MdlMol &cmpd_in, ExceptionResponse policy_in=ExceptionResponse::DIE) (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| AtomGraphStage(const AtomGraphStage &original)=default | stormm::topology::AtomGraphStage | |
| AtomGraphStage(AtomGraphStage &&original)=default (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| exportTopology(int minimum_solute_size=default_minimum_solute_atoms, const std::vector< char4 > &solute_included_residue_names={}, double hmass_repartition_factor=1.0) const | stormm::topology::AtomGraphStage | |
| getAtomCount() const | stormm::topology::AtomGraphStage | |
| getElectrostatic14Screening() const | stormm::topology::AtomGraphStage | |
| getMoleculeCount() const | stormm::topology::AtomGraphStage | |
| getOutputFile() const | stormm::topology::AtomGraphStage | |
| getResidueCount() const | stormm::topology::AtomGraphStage | |
| getTitle() const | stormm::topology::AtomGraphStage | |
| getVanDerWaals14Screening() const | stormm::topology::AtomGraphStage | |
| operator=(const AtomGraphStage &other)=default (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| operator=(AtomGraphStage &&other)=default (defined in stormm::topology::AtomGraphStage) | stormm::topology::AtomGraphStage | |
| setBond(int atom_i, int atom_j, int parameter_index) | stormm::topology::AtomGraphStage | |
| setBonds(const std::vector< int > &atom_i, const std::vector< int > &atom_j, const std::vector< int > ¶meter_index) | stormm::topology::AtomGraphStage | |
| setElectrostatic14Screening(double screening_factor_in) | stormm::topology::AtomGraphStage | |
| setOutputFile(const std::string &output_file_in) | stormm::topology::AtomGraphStage | |
| setTitle(const std::string &title_in) | stormm::topology::AtomGraphStage | |
| setVanDerWaals14Screening(double screening_factor_in) | stormm::topology::AtomGraphStage |