bonded_interaction_data.cpp File Reference

#include "bonded_interaction_data.hpp"
#include "rigid_bond.hpp"
#include "system/System.hpp"
#include "thermalized_bond.hpp"
#include <boost/range/numeric.hpp>
#include <boost/variant.hpp>
#include <utils/constants.hpp>
#include <algorithm>
#include <cstddef>
#include <vector>

Include dependency graph for bonded_interaction_data.cpp:

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Classes
class	BondCutoff
	Visitor to get the bond cutoff from the bond parameter variant. More...

Functions
double	maximal_cutoff_bonded ()
	Calculate the maximal cutoff of bonded interactions, required to determine the cell size for communication.

Variables
BondedInteractionsMap	bonded_ia_params
	Field containing the parameters of the bonded ia types.

Function Documentation

maximal_cutoff_bonded()

double maximal_cutoff_bonded

(

)

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 BondedInteractionsMap::begin(), bonded_ia_params, BONDED_INACTIVE_CUTOFF, and BondedInteractionsMap::end().

Referenced by System::System::calculate_energy(), System::System::calculate_forces(), System::System::calculate_pressure(), ScriptInterface::CellSystem::CellSystem::CellSystem(), and System::System::maximal_cutoff().

Variable Documentation

bonded_ia_params

BondedInteractionsMap bonded_ia_params

Field containing the parameters of the bonded ia types.

Definition at line 33 of file bonded_interaction_data.cpp.

Referenced by add_oif_global_forces(), calc_oif_global(), System::System::calculate_energy(), System::System::calculate_pressure(), compute_correction_vector(), ScriptInterface::Interactions::BondedInteractions::do_call_method(), ScriptInterface::Interactions::BondedInteraction::do_construct(), Mpiio::dump_info(), ScriptInterface::Interactions::BondedInteractions::erase_in_core(), get_bond_num_partners(), ScriptInterface::Analysis::get_summary(), ImmersedBoundaries::init_volume_conservation(), Collision_parameters::initialize(), ScriptInterface::Interactions::BondedInteractions::insert_in_core(), ScriptInterface::Interactions::BondedInteractions::insert_in_core(), System::System::integrate(), maximal_cutoff_bonded(), ThermalizedBondThermostat::recalc_prefactors(), and vol_cons_parameters().