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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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
	)

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().