ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Routines to use DPD as thermostat or pair force [38]. More...
#include "config/config.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "thermostat.hpp"
#include <utils/Vector.hpp>
Go to the source code of this file.
Namespaces | |
namespace | boost |
namespace | boost::mpi |
Functions | |
void | dpd_init (double kT, double time_step) |
Utils::Vector3d | dpd_pair_force (Particle const &p1, Particle const &p2, DPDThermostat const &dpd, BoxGeometry const &box_geo, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist, double dist2) |
Utils::Vector9d | dpd_stress (boost::mpi::communicator const &comm) |
Viscous stress tensor of the DPD interaction. | |
Routines to use DPD as thermostat or pair force [38].
Implementation in dpd.cpp.
Definition in file dpd.hpp.
void dpd_init | ( | double | kT, |
double | time_step | ||
) |
Definition at line 63 of file dpd.cpp.
References System::get_system(), and System::System::nonbonded_ias.
Referenced by Thermostat::Thermostat::recalc_prefactors().
Utils::Vector3d dpd_pair_force | ( | Particle const & | p1, |
Particle const & | p2, | ||
DPDThermostat const & | dpd, | ||
BoxGeometry const & | box_geo, | ||
IA_parameters const & | ia_params, | ||
Utils::Vector3d const & | d, | ||
double | dist, | ||
double | dist2 | ||
) |
Definition at line 102 of file dpd.cpp.
References DPDParameters::cutoff, IA_parameters::dpd, dpd_noise(), dpd_pair_force(), Particle::id(), P, Particle::pos(), DPDParameters::pref, DPD_Parameters::radial, DPD_Parameters::trans, Particle::v(), and BoxGeometry::velocity_difference().
Utils::Vector9d dpd_stress | ( | boost::mpi::communicator const & | comm | ) |
Viscous stress tensor of the DPD interaction.
This calculates the total viscous stress contribution of the DPD interaction. It contains only the dissipative contributions of the interaction without noise. It's calculated as the sum over all pair virials as
\[ \sigma^{\nu\mu} = V^{-1}\sum_i \sum_{j < i} r_{i,j}^{\nu} (- \gamma_{i,j} v_{i,j})^{\mu} \]
where \(\gamma_{i,j}\) is the (in general tensor valued) DPD friction coefficient for particles i and j, \(v_{i,j}\), \(r_{i,j}\) are their relative velocity and distance and \(V\) is the box volume.
Definition at line 174 of file dpd.cpp.
References System::System::box_geo, dpd_viscous_stress_local(), Utils::flatten(), and System::get_system().
Referenced by ScriptInterface::Analysis::Analysis::do_call_method(), and Observables::DPDStress::operator()().