InstantaneousPressure Struct Reference

Instantaneous pressure during force calculation for NPT integration. More...

#include <npt.hpp>

Public Attributes
Utils::Vector2d	p_inst = {0., 0.}
	instantaneous pressure for p_inst[0] and virial pressure for p_inst[1] the system currently has
Utils::Vector3d	p_vir = {0., 0., 0.}
	virial (short-range) components of p_inst
Utils::Vector3d	p_vel = {0., 0., 0.}
	ideal gas components of p_inst, derived from the velocities

Detailed Description

Instantaneous pressure during force calculation for NPT integration.

Definition at line 92 of file npt.hpp.

Member Data Documentation

p_inst

Utils::Vector2d InstantaneousPressure::p_inst = {0., 0.}

instantaneous pressure for p_inst[0] and virial pressure for p_inst[1] the system currently has

Definition at line 95 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_p_eps().

p_vel

Utils::Vector3d InstantaneousPressure::p_vel = {0., 0., 0.}

ideal gas components of p_inst, derived from the velocities

Definition at line 99 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_vel(), velocity_verlet_npt_propagate_vel_final(), and velocity_verlet_npt_propagate_vel_MTK().

p_vir

Utils::Vector3d InstantaneousPressure::p_vir = {0., 0., 0.}

virial (short-range) components of p_inst

Definition at line 97 of file npt.hpp.

Referenced by velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_p_eps().

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

• npt.hpp