ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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integrate.hpp File Reference

Molecular dynamics integrator. More...

#include "config/config.hpp"
#include "PropagationMode.hpp"
#include <string>
#include <utils/Vector.hpp>
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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)
 

Detailed Description

Molecular dynamics integrator.

Implementation in integrate.cpp.

Definition in file integrate.hpp.

Macro Definition Documentation

◆ INTEG_ERROR_RUNTIME

#define INTEG_ERROR_RUNTIME   -1

Definition at line 42 of file integrate.hpp.

◆ INTEG_ERROR_SIGINT

#define INTEG_ERROR_SIGINT   -2

Definition at line 43 of file integrate.hpp.

◆ INTEG_REUSE_FORCES_ALWAYS

#define INTEG_REUSE_FORCES_ALWAYS   1

do not recalculate forces (mostly when reading checkpoints with forces)

Definition at line 53 of file integrate.hpp.

◆ INTEG_REUSE_FORCES_CONDITIONALLY

#define INTEG_REUSE_FORCES_CONDITIONALLY   0

recalculate forces only if Propagation::recalc_forces is set

Definition at line 51 of file integrate.hpp.

◆ INTEG_REUSE_FORCES_NEVER

#define INTEG_REUSE_FORCES_NEVER   -1

recalculate forces unconditionally (mostly used for timing)

Definition at line 49 of file integrate.hpp.

Function Documentation

◆ walberla_agrid_sanity_checks()

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().

◆ walberla_tau_sanity_checks()

void walberla_tau_sanity_checks ( std::string  method,
double  tau,
double  time_step 
)