mdlib Directory Reference

Directory dependency graph for mdlib:

Directories
directory	tests

Files
file	boxdeformation.cpp
file	boxdeformation.h
	Declares interface to box deformation code.
file	broadcaststructs.cpp
file	broadcaststructs.h
	Convenience wrappers for broadcasting structs.
file	calc_verletbuf.cpp
file	calc_verletbuf.h
file	calcmu.cpp
file	calcmu.h
file	calcvir.cpp
file	calcvir.h
file	checkpointhandler.cpp
file	checkpointhandler.h
	Declares the checkpoint handler class.
file	compute_io.cpp
file	compute_io.h
file	constr.cpp
file	constr.h
	Declares interface to constraint code.
file	constraintrange.cpp
file	constraintrange.h
file	coupling.cpp
file	coupling.h
file	dispersioncorrection.cpp
file	dispersioncorrection.h
file	ebin.cpp
file	ebin.h
file	enerdata_utils.cpp
file	enerdata_utils.h
file	energydrifttracker.cpp
file	energydrifttracker.h
file	energyoutput.cpp
file	energyoutput.h
	Header for the code that writes energy-like quantities.
file	expanded.cpp
file	expanded.h
file	expanded_internal.cpp
file	expanded_internal.h
file	force.cpp
file	force.h
file	force_flags.h
file	forcerec.cpp
file	forcerec.h
file	freeenergyparameters.cpp
file	freeenergyparameters.h
file	gmx_omp_nthreads.cpp
file	gmx_omp_nthreads.h
file	gpuforcereduction.h
file	gpuforcereduction_impl.cpp
file	gpuforcereduction_impl.h
file	gpuforcereduction_impl_internal.h
file	gpuforcereduction_impl_internal_sycl.cpp
file	gpuforcereduction_impl_stubs.cpp
file	groupcoord.cpp
file	groupcoord.h
	Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
file	leapfrog_gpu.cpp
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	leapfrog_gpu_internal_sycl.cpp
file	lincs.cpp
file	lincs.h
	Declares interface to LINCS code.
file	lincs_gpu.cpp
file	lincs_gpu.h
	Declares the class for GPU implementation of LINCS.
file	lincs_gpu_internal.h
file	lincs_gpu_internal_sycl.cpp
file	makeconstraints.h
	Declares and implements factory function for Constraints.
file	md_support.cpp
file	md_support.h
file	mdatoms.cpp
file	mdatoms.h
file	mdebin_bar.cpp
file	mdebin_bar.h
file	mdoutf.cpp
file	mdoutf.h
file	membed.cpp
file	membed.h
file	perf_est.cpp
file	perf_est.h
file	rbin.cpp
file	rbin.h
file	resethandler.cpp
file	resethandler.h
	Declares the reset handler class.
file	rf_util.cpp
file	rf_util.h
file	settle.cpp
file	settle.h
	Declares interface to SETTLE code.
file	settle_gpu.cpp
file	settle_gpu.h
file	settle_gpu_internal.h
file	settle_gpu_internal_sycl.cpp
file	shake.cpp
file	shake.h
	Declares interface to SHAKE code.
file	sighandler.cpp
file	sighandler.h
file	sim_util.cpp
file	simulationsignal.cpp
file	simulationsignal.h
	This file declares functions for inter-rank signalling by mdrun.
file	splitter.cpp
file	splitter.h
file	stat.cpp
file	stat.h
file	stophandler.cpp
file	stophandler.h
	Declares StopHandler, a helper class and two stop conditions.
file	tgroup.cpp
file	tgroup.h
file	trajectory_writing.cpp
file	trajectory_writing.h
file	update.cpp
file	update.h
file	update_constrain_gpu.h
	Declaration of high-level functions of GPU implementation of update and constrain class.
file	update_constrain_gpu_impl.cpp
file	update_constrain_gpu_impl.h
file	update_constrain_gpu_impl_stubs.cpp
file	update_constrain_gpu_internal.h
file	update_constrain_gpu_internal_sycl.cpp
file	update_vv.cpp
file	update_vv.h
file	updategroups.cpp
file	updategroups.h
	Declares the functions for generating update groups.
file	updategroupscog.cpp
file	updategroupscog.h
	Declares the UpdateGroupsCog class for managing centers of mass of update groups.
file	vcm.cpp
file	vcm.h
file	vsite.cpp
file	vsite.h
	Declares the VirtualSitesHandler class and vsite standalone functions.
file	wall.cpp
file	wall.h
file	wholemoleculetransform.cpp
file	wholemoleculetransform.h
	Declares the WholeMolecules class for generating whole molecules.