npt.hpp File Reference

Exports for the NpT code. More...

#include "config/config.hpp"
#include <utils/Vector.hpp>

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Classes
struct	NptIsoParameters
	Parameters of the isotropic NpT-integration scheme. More...

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
NptIsoParameters	nptiso

Detailed Description

Exports for the NpT code.

Definition in file npt.hpp.

Function Documentation

integrator_npt_sanity_checks()

void integrator_npt_sanity_checks

(

)

Definition at line 122 of file npt.cpp.

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

Referenced by System::System::on_integration_start().

npt_add_virial_contribution() [1/2]

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

Definition at line 148 of file npt.cpp.

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

npt_add_virial_contribution() [2/2]

void npt_add_virial_contribution

(

double

energy

)

Definition at line 141 of file npt.cpp.

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

Referenced by CoulombP3MImpl< FloatType, Architecture >::add_long_range_forces_gpu(), CoulombP3MImpl< FloatType, Architecture >::long_range_kernel(), DipolarP3MImpl< FloatType, Architecture >::long_range_kernel(), npt_add_virial_force_contribution(), and npt_add_virial_magnetic_contribution().

npt_ensemble_init()

void npt_ensemble_init	(	Utils::Vector3d const &	box_l,
		bool	recalc_forces
	)

Definition at line 112 of file npt.cpp.

References NptIsoParameters::dimension, NptIsoParameters::inv_piston, NptIsoParameters::non_const_dim, nptiso, NptIsoParameters::p_inst, NptIsoParameters::p_vel, NptIsoParameters::p_vir, NptIsoParameters::piston, and NptIsoParameters::volume.

Referenced by System::System::on_integration_start().

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

nptiso

NptIsoParameters nptiso

extern

Definition at line 42 of file npt.cpp.

Referenced by ScriptInterface::Integrators::VelocityVerletIsoNPT::activate(), integrator_npt_sanity_checks(), npt_add_virial_contribution(), npt_add_virial_contribution(), npt_ensemble_init(), npt_reset_instantaneous_virials(), NptIsoParameters::NptIsoParameters(), Thermostat::Thermostat::recalc_prefactors(), synchronize_npt_state(), velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_pos(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_final().