container for bonded interactions.
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#include <bonded_interaction_data.hpp>
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using | key_type = typename container_type::key_type |
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using | mapped_type = typename container_type::mapped_type |
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using | value_type = typename container_type::value_type |
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using | iterator = typename container_type::iterator |
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using | const_iterator = typename container_type::const_iterator |
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container for bonded interactions.
Definition at line 99 of file bonded_interaction_data.hpp.
◆ const_iterator
◆ iterator
◆ key_type
◆ mapped_type
◆ value_type
◆ BondedInteractionsMap()
BondedInteractionsMap::BondedInteractionsMap |
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default |
◆ ~BondedInteractionsMap()
virtual BondedInteractionsMap::~BondedInteractionsMap |
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virtualdefault |
◆ activate_bond()
void BondedInteractionsMap::activate_bond |
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mapped_type const & |
ptr | ) |
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virtual |
◆ at()
◆ begin() [1/2]
iterator BondedInteractionsMap::begin |
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inline |
◆ begin() [2/2]
◆ contains()
bool BondedInteractionsMap::contains |
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key_type const & |
key | ) |
const |
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inline |
◆ count()
auto BondedInteractionsMap::count |
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key_type const & |
key | ) |
const |
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inline |
◆ deactivate_bond()
void BondedInteractionsMap::deactivate_bond |
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mapped_type const & |
ptr | ) |
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virtual |
◆ empty()
bool BondedInteractionsMap::empty |
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const |
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inline |
◆ end() [1/2]
◆ end() [2/2]
◆ erase()
auto BondedInteractionsMap::erase |
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key_type const & |
key | ) |
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inline |
◆ find_bond_id()
std::optional< key_type > BondedInteractionsMap::find_bond_id |
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mapped_type const & |
bond | ) |
const |
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inline |
◆ get_n_rigid_bonds()
auto BondedInteractionsMap::get_n_rigid_bonds |
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const |
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inline |
◆ get_n_thermalized_bonds()
auto BondedInteractionsMap::get_n_thermalized_bonds |
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const |
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inline |
◆ get_next_key()
auto BondedInteractionsMap::get_next_key |
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const |
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inline |
◆ get_zero_based_type()
auto BondedInteractionsMap::get_zero_based_type |
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int |
bond_id | ) |
const |
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inline |
◆ insert() [1/2]
◆ insert() [2/2]
◆ maximal_cutoff()
double BondedInteractionsMap::maximal_cutoff |
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const |
Calculate the maximal cutoff of bonded interactions, required to determine the cell size for communication.
Bond angle and dihedral potentials do not contain a cutoff intrinsically. The cutoff for these potentials depends on the bond length potentials (it is assumed that particles participating in a bond angle or dihedral potential are bound to each other by some bond length potential). For bond angle potentials nothing has to be done. For dihedral potentials the cutoff is set to twice the maximal cutoff because the particle in which the bond is stored is only bonded to the first two partners, one of which has an additional bond to the third partner.
Definition at line 43 of file bonded_interaction_data.cpp.
References begin(), BONDED_INACTIVE_CUTOFF, and end().
◆ on_ia_change()
void BondedInteractionsMap::on_ia_change |
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◆ pair_bond_exists_between()
template<typename BondType >
bool BondedInteractionsMap::pair_bond_exists_between |
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Particle const & |
p1, |
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Particle const & |
p2 |
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inline |
Checks both particles for a specific bond, even on ghost particles.
- Parameters
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p1 | particle on which the bond may be stored |
p2 | particle on which the bond may be stored |
- Template Parameters
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BondType | Bond type to check for. |
Definition at line 209 of file bonded_interaction_data.hpp.
Referenced by thole_pair_energy(), and thole_pair_force().
◆ pair_bond_exists_on()
template<typename BondType >
bool BondedInteractionsMap::pair_bond_exists_on |
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Particle const & |
p, |
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Particle const & |
p_partner |
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inline |
◆ size()
auto BondedInteractionsMap::size |
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const |
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inline |
The documentation for this class was generated from the following files: