Vector implementation and trait types for boost qvm interoperability.
This file contains the defaults for ESPResSo.
void npt_add_virial_contribution(double energy)
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 synchronize_npt_state()
Synchronizes NpT state such as instantaneous and average pressure.
Parameters of the isotropic NpT-integration scheme.
double inv_piston
inverse of piston
int geometry
geometry information for the NpT integrator.
Utils::Vector3d p_vir
virial (short-range) components of p_inst
double p_ext
desired pressure to which the algorithm strives to
bool cubic_box
Set this flag if you want all box dimensions to be identical.
int non_const_dim
An index to one of the non-constant dimensions.
double p_diff
difference between p_ext and p_inst
double p_inst
instantaneous pressure the system currently has
Utils::Vector< bool, 3 > get_direction() const
NptIsoParameters()=default
Utils::Vector3d p_vel
ideal gas components of p_inst, derived from the velocities
int dimension
The number of dimensions in which NpT boxlength motion is coupled to particles.
double piston
mass of a virtual piston representing the shaken box
void coulomb_dipole_sanity_checks() const
double volume
isotropic volume.