mdlib Directory Reference

Directory dependency graph for mdlib:

Directories
directory	nbnxn_cuda
directory	nbnxn_kernels
directory	nbnxn_ocl
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	ebin.cpp
file	ebin.h
file	expanded.cpp
file	expanded.h
file	force.cpp
file	force.h
file	force_flags.h
file	forcerec-threading.h
file	forcerec.cpp
file	forcerec.h
file	gmx_omp_nthreads.cpp
file	gmx_omp_nthreads.h
file	groupcoord.cpp
file	groupcoord.h
	Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
file	lincs.cpp
file	lincs.h
	Declares interface to LINCS code.
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.cpp
file	mdebin.h
file	mdebin_bar.cpp
file	mdebin_bar.h
file	mdoutf.cpp
file	mdoutf.h
file	mdrun.h
	This file declares types and functions for initializing an MD run.
file	mdsetup.cpp
file	mdsetup.h
file	membed.cpp
file	membed.h
file	nb_verlet.h
	This file contains the public interface of the non-bonded Verlet module that implements the NxN cluster non-bonded algorithm to efficiently compute pair forces.
file	nbnxn_atomdata.cpp
file	nbnxn_atomdata.h
file	nbnxn_consts.h
file	nbnxn_gpu.h
file	nbnxn_gpu_common.h
file	nbnxn_gpu_common_utils.h
file	nbnxn_gpu_data_mgmt.h
	Declare interface for GPU data transfer for NBNXN module.
file	nbnxn_gpu_jit_support.h
file	nbnxn_gpu_types.h
file	nbnxn_gpu_types_common.h
file	nbnxn_grid.cpp
file	nbnxn_grid.h
file	nbnxn_internal.h
file	nbnxn_pairlist.h
file	nbnxn_search.cpp
file	nbnxn_search.h
file	nbnxn_search_simd_2xnn.h
file	nbnxn_search_simd_4xn.h
file	nbnxn_simd.h
file	nbnxn_tuning.cpp
file	nbnxn_tuning.h
	Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.
file	nbnxn_util.h
file	ns.cpp
file	ns.h
file	nsgrid.cpp
file	nsgrid.h
file	perf_est.cpp
file	perf_est.h
file	qm_gamess.cpp
file	qm_gaussian.cpp
file	qm_mopac.cpp
file	qm_orca.cpp
file	qm_orca.h
file	qmmm.cpp
file	qmmm.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	shake.cpp
file	shake.h
	Declares interface to SHAKE code.
file	shellfc.cpp
file	shellfc.h
file	sighandler.cpp
file	sighandler.h
file	sim_util.cpp
file	sim_util.h
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	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	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
file	wall.cpp
file	wall.h
file	wnblist.cpp