BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Berk Hess <hess@kth.se>
	Mon, 2 Dec 2019 20:11:02 +0000 (21:11 +0100)
committer	Artem Zhmurov <zhmurov@gmail.com>
	Thu, 5 Mar 2020 07:00:44 +0000 (08:00 +0100)
commit	b16cc028cf9da6ae379f1ecf9586e01fa680d496
tree	6122e0a310ec85538bde4d78e7ec9ad4e3ad1122	tree \| snapshot
parent	1fbcca9cc5d44ef7d779cfec33f429d680039970	commit \| diff

Add InteractionDefinitions

This replaces t_idef in gmx_localtop_t.
Note that t_idef is still used in t_topology.

Extends InteractList with functionality to add entries
in a simple and clean way.

Change-Id: Ib59012332b6ba09df1de5dc696438c9aba4e2f2d

80 files changed:

src/gromacs/domdec/domdec.h		diff \| blob \| history
src/gromacs/domdec/domdec_constraints.cpp		diff \| blob \| history
src/gromacs/domdec/domdec_constraints.h		diff \| blob \| history
src/gromacs/domdec/domdec_topology.cpp		diff \| blob \| history
src/gromacs/domdec/domdec_vsite.cpp		diff \| blob \| history
src/gromacs/domdec/domdec_vsite.h		diff \| blob \| history
src/gromacs/domdec/mdsetup.cpp		diff \| blob \| history
src/gromacs/fileio/tpxio.cpp		diff \| blob \| history
src/gromacs/gmxana/gmx_disre.cpp		diff \| blob \| history
src/gromacs/gmxana/gmx_nmr.cpp		diff \| blob \| history
src/gromacs/gmxpreprocess/grompp.cpp		diff \| blob \| history
src/gromacs/gmxpreprocess/topio.cpp		diff \| blob \| history
src/gromacs/listed_forces/disre.cpp		diff \| blob \| history
src/gromacs/listed_forces/gpubonded.h		diff \| blob \| history
src/gromacs/listed_forces/gpubonded_impl.cpp		diff \| blob \| history
src/gromacs/listed_forces/gpubonded_impl.cu		diff \| blob \| history
src/gromacs/listed_forces/gpubonded_impl.h		diff \| blob \| history
src/gromacs/listed_forces/listed_forces.cpp		diff \| blob \| history
src/gromacs/listed_forces/listed_forces.h		diff \| blob \| history
src/gromacs/listed_forces/manage_threading.cpp		diff \| blob \| history
src/gromacs/listed_forces/manage_threading.h		diff \| blob \| history
src/gromacs/listed_forces/orires.cpp		diff \| blob \| history
src/gromacs/listed_forces/position_restraints.cpp		diff \| blob \| history
src/gromacs/listed_forces/position_restraints.h		diff \| blob \| history
src/gromacs/mdlib/calc_verletbuf.cpp		diff \| blob \| history
src/gromacs/mdlib/constr.cpp		diff \| blob \| history
src/gromacs/mdlib/constr.h		diff \| blob \| history
src/gromacs/mdlib/constraintrange.cpp		diff \| blob \| history
src/gromacs/mdlib/force.cpp		diff \| blob \| history
src/gromacs/mdlib/force.h		diff \| blob \| history
src/gromacs/mdlib/lincs.cpp		diff \| blob \| history
src/gromacs/mdlib/lincs.h		diff \| blob \| history
src/gromacs/mdlib/lincs_gpu.cu		diff \| blob \| history
src/gromacs/mdlib/lincs_gpu.cuh		diff \| blob \| history
src/gromacs/mdlib/settle.cpp		diff \| blob \| history
src/gromacs/mdlib/settle.h		diff \| blob \| history
src/gromacs/mdlib/settle_gpu.cu		diff \| blob \| history
src/gromacs/mdlib/settle_gpu.cuh		diff \| blob \| history
src/gromacs/mdlib/shake.cpp		diff \| blob \| history
src/gromacs/mdlib/shake.h		diff \| blob \| history
src/gromacs/mdlib/sim_util.cpp		diff \| blob \| history
src/gromacs/mdlib/splitter.cpp		diff \| blob \| history
src/gromacs/mdlib/splitter.h		diff \| blob \| history
src/gromacs/mdlib/tests/constrtestdata.cpp		diff \| blob \| history
src/gromacs/mdlib/tests/constrtestdata.h		diff \| blob \| history
src/gromacs/mdlib/tests/constrtestrunners.cpp		diff \| blob \| history
src/gromacs/mdlib/tests/constrtestrunners.cu		diff \| blob \| history
src/gromacs/mdlib/tests/settletestdata.cpp		diff \| blob \| history
src/gromacs/mdlib/tests/settletestdata.h		diff \| blob \| history
src/gromacs/mdlib/tests/settletestrunners.cpp		diff \| blob \| history
src/gromacs/mdlib/tests/settletestrunners.cu		diff \| blob \| history
src/gromacs/mdlib/update_constrain_gpu.h		diff \| blob \| history
src/gromacs/mdlib/update_constrain_gpu_impl.cpp		diff \| blob \| history
src/gromacs/mdlib/update_constrain_gpu_impl.cu		diff \| blob \| history
src/gromacs/mdlib/update_constrain_gpu_impl.h		diff \| blob \| history
src/gromacs/mdlib/updategroups.cpp		diff \| blob \| history
src/gromacs/mdlib/vsite.cpp		diff \| blob \| history
src/gromacs/mdlib/vsite.h		diff \| blob \| history
src/gromacs/mdlib/wall.h		diff \| blob \| history
src/gromacs/mdrun/md.cpp		diff \| blob \| history
src/gromacs/mdrun/mimic.cpp		diff \| blob \| history
src/gromacs/mdrun/minimize.cpp		diff \| blob \| history
src/gromacs/mdrun/rerun.cpp		diff \| blob \| history
src/gromacs/mdrun/shellfc.cpp		diff \| blob \| history
src/gromacs/mdrun/tpi.cpp		diff \| blob \| history
src/gromacs/modularsimulator/topologyholder.cpp		diff \| blob \| history
src/gromacs/pbcutil/mshift.cpp		diff \| blob \| history
src/gromacs/pbcutil/mshift.h		diff \| blob \| history
src/gromacs/pbcutil/rmpbc.cpp		diff \| blob \| history
src/gromacs/pbcutil/rmpbc.h		diff \| blob \| history
src/gromacs/tools/check.cpp		diff \| blob \| history
src/gromacs/tools/convert_tpr.cpp		diff \| blob \| history
src/gromacs/topology/idef.cpp		diff \| blob \| history
src/gromacs/topology/idef.h		diff \| blob \| history
src/gromacs/topology/mtop_util.cpp		diff \| blob \| history
src/gromacs/topology/topology.cpp		diff \| blob \| history
src/gromacs/topology/topology.h		diff \| blob \| history
src/gromacs/topology/topsort.cpp		diff \| blob \| history
src/gromacs/topology/topsort.h		diff \| blob \| history
src/gromacs/trajectoryanalysis/topologyinformation.cpp		diff \| blob \| history

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