Module MdLib

Collaboration diagram for Module MdLib:

Description

A brief description for Module MdLib.

Files
file	boxdeformation.h
	Declares interface to box deformation code.
file	broadcaststructs.h
	Convenience wrappers for broadcasting structs.
file	checkpointhandler.h
	Declares the checkpoint handler class.
file	constr.h
	Declares interface to constraint code.
file	energyoutput.h
	Header for the code that writes energy-like quantities.
file	leapfrog_gpu.h
	Declarations for GPU implementation of Leap-Frog.
file	leapfrog_gpu_internal.h
	Declarations for backend specific GPU functions for Leap-Frog.
file	lincs.h
	Declares interface to LINCS code.
file	lincs_gpu.h
	Declares the class for GPU implementation of LINCS.
file	makeconstraints.h
	Declares and implements factory function for Constraints.
file	resethandler.h
	Declares the reset handler class.
file	settle.h
	Declares interface to SETTLE code.
file	shake.h
	Declares interface to SHAKE code.
file	simulationsignal.h
	This file declares functions for inter-rank signalling by mdrun.
file	stophandler.h
	Declares StopHandler, a helper class and two stop conditions.
file	update_constrain_gpu.h
	Declaration of high-level functions of GPU implementation of update and constrain class.
file	updategroups.h
	Declares the functions for generating update groups.
file	updategroupscog.h
	Declares the UpdateGroupsCog class for managing centers of mass of update groups.
file	vsite.h
	Declares the VirtualSitesHandler class and vsite standalone functions.
file	wholemoleculetransform.h
	Declares the WholeMolecules class for generating whole molecules.
file	simulation_workload.h
	Declares step, domain-lifetime, and run workload managers.