ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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npt.cpp File Reference
#include "npt.hpp"
#include "PropagationMode.hpp"
#include "communication.hpp"
#include "config/config.hpp"
#include "electrostatics/coulomb.hpp"
#include "errorhandling.hpp"
#include "integrators/Propagation.hpp"
#include "magnetostatics/dipoles.hpp"
#include "system/System.hpp"
#include <utils/Vector.hpp>
#include <boost/mpi/collectives/broadcast.hpp>
#include <algorithm>
#include <cmath>
#include <stdexcept>
+ Include dependency graph for npt.cpp:

Go to the source code of this file.

Functions

void synchronize_npt_state ()
 Synchronizes NpT state such as instantaneous and average pressure.
 
void npt_ensemble_init (Utils::Vector3d const &box_l, bool recalc_forces)
 
void integrator_npt_sanity_checks ()
 
void npt_reset_instantaneous_virials ()
 reset virial part of instantaneous pressure
 
void npt_add_virial_contribution (double energy)
 
void npt_add_virial_contribution (const Utils::Vector3d &force, const Utils::Vector3d &d)
 

Variables

static constexpr Utils::Vector3i nptgeom_dir {{1, 2, 4}}
 
NptIsoParameters nptiso = {}
 

Function Documentation

◆ integrator_npt_sanity_checks()

◆ npt_add_virial_contribution() [1/2]

void npt_add_virial_contribution ( const Utils::Vector3d force,
const Utils::Vector3d d 
)

◆ npt_add_virial_contribution() [2/2]

◆ npt_ensemble_init()

◆ npt_reset_instantaneous_virials()

void npt_reset_instantaneous_virials ( )

reset virial part of instantaneous pressure

Definition at line 134 of file npt.cpp.

References System::get_system(), nptiso, NptIsoParameters::p_vir, and PropagationMode::TRANS_LANGEVIN_NPT.

Referenced by System::System::calculate_forces().

◆ synchronize_npt_state()

void synchronize_npt_state ( )

Synchronizes NpT state such as instantaneous and average pressure.

Definition at line 44 of file npt.cpp.

References comm_cart, nptiso, NptIsoParameters::p_diff, NptIsoParameters::p_inst, and NptIsoParameters::volume.

Referenced by System::System::integrate().

Variable Documentation

◆ nptgeom_dir

constexpr Utils::Vector3i nptgeom_dir {{1, 2, 4}}
staticconstexpr

Definition at line 40 of file npt.cpp.

◆ nptiso