ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Molecular dynamics integrator. More...
#include "config/config.hpp"
#include "PropagationMode.hpp"
#include <string>
#include <utils/Vector.hpp>
Go to the source code of this file.
Macros | |
Integrator error codes | |
#define | INTEG_ERROR_RUNTIME -1 |
#define | INTEG_ERROR_SIGINT -2 |
Integrator flags | |
#define | INTEG_REUSE_FORCES_NEVER -1 |
recalculate forces unconditionally (mostly used for timing) | |
#define | INTEG_REUSE_FORCES_CONDITIONALLY 0 |
recalculate forces only if Propagation::recalc_forces is set | |
#define | INTEG_REUSE_FORCES_ALWAYS 1 |
do not recalculate forces (mostly when reading checkpoints with forces) | |
Functions | |
void | walberla_tau_sanity_checks (std::string method, double tau, double time_step) |
void | walberla_agrid_sanity_checks (std::string method, Utils::Vector3d const &geo_left, Utils::Vector3d const &geo_right, Utils::Vector3d const &lattice_left, Utils::Vector3d const &lattice_right, double agrid) |
#define INTEG_ERROR_RUNTIME -1 |
Definition at line 42 of file integrate.hpp.
#define INTEG_ERROR_SIGINT -2 |
Definition at line 43 of file integrate.hpp.
#define INTEG_REUSE_FORCES_ALWAYS 1 |
do not recalculate forces (mostly when reading checkpoints with forces)
Definition at line 53 of file integrate.hpp.
#define INTEG_REUSE_FORCES_CONDITIONALLY 0 |
recalculate forces only if Propagation::recalc_forces is set
Definition at line 51 of file integrate.hpp.
#define INTEG_REUSE_FORCES_NEVER -1 |
recalculate forces unconditionally (mostly used for timing)
Definition at line 49 of file integrate.hpp.
void walberla_agrid_sanity_checks | ( | std::string | method, |
Utils::Vector3d const & | geo_left, | ||
Utils::Vector3d const & | geo_right, | ||
Utils::Vector3d const & | lattice_left, | ||
Utils::Vector3d const & | lattice_right, | ||
double | agrid | ||
) |
Definition at line 282 of file integrate.cpp.
References runtimeErrorMsg, and this_node.
Referenced by EK::EKWalberla::sanity_checks(), and LB::LBWalberla::sanity_checks().
void walberla_tau_sanity_checks | ( | std::string | method, |
double | tau, | ||
double | time_step | ||
) |
Definition at line 262 of file integrate.cpp.
Referenced by EK::EKWalberla::sanity_checks(), LB::LBWalberla::sanity_checks(), EK::EKWalberla::veto_time_step(), and LB::LBWalberla::veto_time_step().