bond Struct Reference

#include <structures.h>

Public Attributes
int32	atom1
int32	atom2
Index	bond_type

Detailed Description

Definition at line 46 of file structures.h.

Member Data Documentation

int32 bond::atom1

Definition at line 48 of file structures.h.

Referenced by Parameters::assign_bond_index(), Molecule::atoms_1to4(), BondElem::BondElem(), buildBondData(), Molecule::delete_qm_bonded(), ComputeHomeTuples< TholeElem, Thole, TholeValue >::loadTuples(), Molecule::prepare_qm(), and Molecule::read_alch_unpert_bonds().

int32 bond::atom2

Definition at line 49 of file structures.h.

Referenced by Parameters::assign_bond_index(), Molecule::atoms_1to4(), BondElem::BondElem(), buildBondData(), dumpbench(), ComputeHomeTuples< TholeElem, Thole, TholeValue >::loadTuples(), Molecule::prepare_qm(), and Molecule::read_alch_unpert_bonds().

Index bond::bond_type

Definition at line 50 of file structures.h.

Referenced by Parameters::assign_bond_index(), BondElem::BondElem(), buildBondData(), dumpbench(), and Molecule::prepare_qm().

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The documentation for this struct was generated from the following file:

• structures.h