repo.or.cz
/
gromacs.git
/
tree
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
history
|
HEAD
|
snapshot (
tar.gz
zip
)
Partial conversion of gmx_domdec_t to C++
[gromacs.git]
/
src
/
gromacs
/
mdlib
/
tree
0317c128784154b60411de0332b7e95e1e91b790
drwxr-xr-x
..
-rw-r--r--
2075
CMakeLists.txt
blob
|
blame
|
history
|
raw
-rw-r--r--
5395
boxdeformation.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3690
boxdeformation.h
blob
|
blame
|
history
|
raw
-rw-r--r--
23720
broadcaststructs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3334
broadcaststructs.h
blob
|
blame
|
history
|
raw
-rw-r--r--
42758
calc_verletbuf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6010
calc_verletbuf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3680
calcmu.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2267
calcmu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7534
calcvir.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2144
calcvir.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5391
compute_io.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2183
compute_io.h
blob
|
blame
|
history
|
raw
-rw-r--r--
38207
constr.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10965
constr.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7876
constraintrange.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2072
constraintrange.h
blob
|
blame
|
history
|
raw
-rw-r--r--
55621
coupling.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8099
ebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3992
ebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
47124
expanded.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2697
expanded.h
blob
|
blame
|
history
|
raw
-rw-r--r--
29788
force.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6658
force.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2828
force_flags.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2043
forcerec-threading.h
blob
|
blame
|
history
|
raw
-rw-r--r--
106755
forcerec.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7571
forcerec.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17411
gmx_omp_nthreads.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4769
gmx_omp_nthreads.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13816
groupcoord.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10396
groupcoord.h
blob
|
blame
|
history
|
raw
-rw-r--r--
82094
lincs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3735
lincs.h
blob
|
blame
|
history
|
raw
-rw-r--r--
9556
main.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3340
main.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4930
makeconstraints.h
blob
|
blame
|
history
|
raw
-rw-r--r--
20912
md_support.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5562
md_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17997
mdatoms.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4418
mdatoms.h
blob
|
blame
|
history
|
raw
-rw-r--r--
51438
mdebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6704
mdebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
24260
mdebin_bar.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8968
mdebin_bar.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17877
mdoutf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5589
mdoutf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
6955
mdrun.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5490
mdsetup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3362
mdsetup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
45358
membed.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2341
membed.h
blob
|
blame
|
history
|
raw
-rw-r--r--
8584
nb_verlet.h
blob
|
blame
|
history
|
raw
-rw-r--r--
53662
nbnxn_atomdata.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5434
nbnxn_atomdata.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3371
nbnxn_consts.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_cuda
tree
|
history
-rw-r--r--
9627
nbnxn_gpu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
14424
nbnxn_gpu_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2646
nbnxn_gpu_common_utils.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5550
nbnxn_gpu_data_mgmt.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2283
nbnxn_gpu_jit_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2162
nbnxn_gpu_types.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5413
nbnxn_gpu_types_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
53709
nbnxn_grid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4220
nbnxn_grid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13617
nbnxn_internal.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_kernels
tree
|
history
drwxr-xr-x
-
nbnxn_ocl
tree
|
history
-rw-r--r--
16191
nbnxn_pairlist.h
blob
|
blame
|
history
|
raw
-rw-r--r--
157324
nbnxn_search.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4061
nbnxn_search.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10434
nbnxn_search_simd_2xnn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13229
nbnxn_search_simd_4xn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2491
nbnxn_simd.h
blob
|
blame
|
history
|
raw
-rw-r--r--
24531
nbnxn_tuning.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4007
nbnxn_tuning.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4006
nbnxn_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
77291
ns.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4010
ns.h
blob
|
blame
|
history
|
raw
-rw-r--r--
27227
nsgrid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6175
nsgrid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
21167
perf_est.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2713
perf_est.h
blob
|
blame
|
history
|
raw
-rw-r--r--
9299
qm_gamess.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
28772
qm_gaussian.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7674
qm_mopac.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10992
qm_orca.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
1912
qm_orca.h
blob
|
blame
|
history
|
raw
-rw-r--r--
32749
qmmm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6508
qmmm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4019
rbin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2606
rbin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
45187
repl_ex.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3915
repl_ex.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10844
rf_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3133
rf_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
31922
settle.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4111
settle.h
blob
|
blame
|
history
|
raw
-rw-r--r--
29454
shake.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4847
shake.h
blob
|
blame
|
history
|
raw
-rw-r--r--
46163
shellfc.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4972
shellfc.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5221
sighandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3343
sighandler.h
blob
|
blame
|
history
|
raw
-rw-r--r--
109256
sim_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6260
sim_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5085
simulationsignal.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6747
simulationsignal.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11030
splitter.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2287
splitter.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11807
stat.cpp
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
tests
tree
|
history
-rw-r--r--
9713
tgroup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3036
tgroup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7935
trajectory_writing.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3772
trajectory_writing.h
blob
|
blame
|
history
|
raw
-rw-r--r--
72847
update.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
12655
update.h
blob
|
blame
|
history
|
raw
-rw-r--r--
18648
vcm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4234
vcm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
86756
vsite.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6508
vsite.h
blob
|
blame
|
history
|
raw
-rw-r--r--
12749
wall.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2440
wall.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5639
wnblist.cpp
blob
|
blame
|
history
|
raw