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Support frames with atom subsets in selections
2016-01-10
Teemu
M
urt
o
la
S
upport
f
ram
e
s wit
h
atom s
u
bse
t
s i
n
selections
commit
|
commitdiff
|
tree
2016-01-10
Te
e
mu M
u
rtola
Support
a
r
b
itrary subset
t
rajectories in poscalc
.
*
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Ma
k
e file
names in fatal error
m
essages mor
e
robust
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murto
l
a
Do not warn a
b
o
ut
m
i
s
sing Op
e
nM
P
with G
M
X_GPU=OFF
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
ola
M
o
re config
.
h macros to 0/1
commit
|
commitdiff
|
tree
2016-01-10
Teemu Mur
t
o
l
a
Conve
r
t
s
o
me config
.
h macros to
u
se 0/1
commit
|
commitdiff
|
tree
2016-01-05
Teemu Murtola
Upda
t
e packaging build
commit
|
commitdiff
|
tree
2015-12-31
Teemu Murtola
Re
p
ort
us
e
d defines i
n
che
c
k
-
source
commit
|
commitdiff
|
tree
2015-12-29
Teemu Murtola
Packa
g
ing build script for web site
commit
|
commitdiff
|
tree
2015-12-29
Teem
u
Murtola
Reduce in
p
utrec
.
h d
e
pendencies
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murt
o
la
Improve text writi
n
g in hel
p
output
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtola
S
o
urce p
a
c
kaging with
n
ew r
e
leng
commit
|
commitdiff
|
tree
2015-12-27
Teemu Murtol
a
Furth
e
r ve
c
.
h clean
u
p
commit
|
commitdiff
|
tree
2015-12-26
T
eem
u
Murtola
Cl
e
an
up vec
.
h
commit
|
commitdiff
|
tree
2015-12-24
T
eemu Murtola
Add f
u
nctio
n
a
lit
y
to
TextWriter
commit
|
commitdiff
|
tree
2015-12-20
T
eemu
M
u
rtola
F
i
x most warni
n
gs w
i
t
h Do
x
ygen 1
.
8
.
10
commit
|
commitdiff
|
tree
2015-12-19
T
e
e
mu M
u
r
t
ola
Update versioning for new sch
e
me
commit
|
commitdiff
|
tree
2015-12-16
Tee
m
u Murtola
Move calcgrid
.
* t
o
fft/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move main
.
*, splitter
.
*
,
gmx_omp_nthreads
.
* to mdlib
commit
|
commitdiff
|
tree
2015-12-15
Teemu Murtola
Move readinp
.
*
and warn
i
np
.
*
to fileio/
commit
|
commitdiff
|
tree
2015-12-15
Teemu
M
u
rtola
Move hardware dete
c
tion to har
d
ware
/
commit
|
commitdiff
|
tree
2015-12-15
T
e
emu Murtola
Move some md
r
u
n
c
ode out of
g
m
xlib/
commit
|
commitdiff
|
tree
2015-12-15
Teemu Mu
r
tola
M
o
ve gpu_utils etc
.
out of gmxlib
commit
|
commitdiff
|
tree
2015-12-14
Teemu Murtola
Install base
v
ersion
.
h
commit
|
commitdiff
|
tree
2015-12-12
T
eemu Murtola
Creat
e
separ
a
te
m
odule f
o
r trajectory data
commit
|
commitdiff
|
tree
2015-12-12
Teemu
M
u
rtola
Move disre
.
* and orires
.
* to listed-f
o
rces/
commit
|
commitdiff
|
tree
2015-12-12
Teemu Murt
o
la
Move ifun
c
.
* t
o
topology/
commit
|
commitdiff
|
tree
2015-12-12
Tee
m
u
M
urtola
M
ove put_atoms_i
n
_b
o
x
_
omp() to sim_util
.
*
commit
|
commitdiff
|
tree
2015-12-12
Teemu M
u
rtola
Remo
v
e t
o
p
ology ->
fileio dependency
commit
|
commitdiff
|
tree
2015-12-11
Teemu
M
u
rtola
M
e
rge "Merge branch
'origi
n
/release-5-1'"
commit
|
commitdiff
|
tree
2015-12-09
Teem
u
Murtola
S
plit
tx
t
dump
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split tx
t
dump
.
*, part 1
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
M
o
v
e strdb
.
* t
o
uti
l
ity/
commit
|
commitdiff
|
tree
2015-12-03
T
eemu Murtola
Move f
i
lenm
.
* to commandli
n
e
commit
|
commitdiff
|
tree
2015-12-02
Te
e
mu Murtola
Spl
i
t
filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Mur
t
o
l
a
Re
m
ove topology -> mdtypes
d
ependenc
y
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mur
t
ola
Remove obsolete references to
l
eg
a
c
yheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Murtola
Merg
e
r
emaining leg
a
cyheaders/types/ to mdtypes/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtol
a
Move
i
func
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Teemu Mu
r
tol
a
M
o
ve force_flags
.
h to mdlib
/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murt
o
la
libgrom
a
cs CMake source file manage
m
ent clea
n
up
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u Mur
t
o
l
a
Move hardware info structs to hardware/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
C
l
ean up some selection code
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murtola
Move precision
d
e
t
e
ction sym
b
o
l
s t
o
b
asevers
i
on
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu Mur
t
ola
Remove correlationfunctions -> mdtypes depend
e
ncy
commit
|
commitdiff
|
tree
2015-11-21
Te
e
m
u
M
u
r
tola
Use v
.
data()
i
nstead o
f
&
v[0]
f
or C interop
commit
|
commitdiff
|
tree
2015-11-15
T
e
emu Murtola
Add EnumOption with s
u
p
p
ort f
o
r p
r
oper enu
m
types
commit
|
commitdiff
|
tree
2015-11-15
Teemu
Murtola
F
i
x
reporting of unused
cycle suppressions
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murtola
Move network
.
h
t
o gmxli
b
/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Murt
o
la
Mo
v
e gmx_
g
a2l
a
.
h
to domd
e
c/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murt
o
la
Remo
v
e t_
c
ommrec depen
d
en
c
y fr
o
m cmdl
i
nein
i
t
.
cpp
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Murto
l
a
M
o
v
e gm
x
_de
t
ect_hardware
.
h
to gmxlib/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murtola
Mov
e
nonbonded
.
h to g
m
xlib/nonb
o
n
d
ed/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
Let u
s
ers build
w
ithout compiler warnings
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu
M
urtola
Merge
t
ypes/nsgrid
.
h in
t
o n
s
gri
d
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu Mur
t
ola
Report unus
e
d cycle sup
p
r
e
ssions
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murtola
Support inspecting
expec
t
e
d error mes
s
ages in tes
t
s
commit
|
commitdiff
|
tree
2015-11-11
Teemu Murt
o
la
Remove build syst
e
m for boo
s
t
commit
|
commitdiff
|
tree
2015-11-10
T
ee
m
u Murtola
R
emove
r
e
m
ainin
g
boo
s
t
dependenci
e
s
commit
|
commitdiff
|
tree
2015-11-07
Teemu Murtola
Rem
o
ve mi
s
c
.
c
opyrite
.
h f
u
ncti
o
ns
commit
|
commitdiff
|
tree
2015-11-07
Teemu
M
u
r
tol
a
Move gmx_omp
_
nt
h
reads
.
h and gmx
_
threa
d
_aff
i
nity
.
h t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teem
u
Mur
t
ola
Move PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Tee
m
u Murtola
Move ns
.
h and nsgrid
.
h
t
o mdl
i
b/
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mov
e
force
.
h
an
d
vsite
.
h into m
d
lib/
commit
|
commitdiff
|
tree
2015-11-05
Teem
u
M
urtola
Move types/
r
gb
.
h
to fileio/
commit
|
commitdiff
|
tree
2015-11-04
Teemu
Mu
r
tola
Merg
e
"Merge branch re
l
eas
e
-
5-1"
commit
|
commitdiff
|
tree
2015-11-03
Te
e
mu Mu
r
t
ola
Upd
a
te
b
uild script
s
t
o match releng refa
c
t
oring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Replace boost::exception_ptr with std::exception
_
ptr
commit
|
commitdiff
|
tree
2015-11-01
Tee
m
u Murt
o
la
Re
m
ov
e
remai
n
ing
s
c
oped
_
ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Mu
r
tola
Rem
o
ve more scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-28
T
e
emu Mu
r
tola
R
e
move unus
e
d T
r
ajectory
A
n
alysisModu
l
e cod
e
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murto
l
a
Additi
o
nal checks
f
or selecti
o
n input
commit
|
commitdiff
|
tree
2015-10-26
Teemu Murtola
Remove som
e
b
o
o
st::scop
e
d_p
t
r
uses
commit
|
commitdiff
|
tree
2015-10-25
Teemu Murtola
Fix missing
h
elp text for t
r
ajec
t
o
r
y anal
y
s
i
s to
o
ls
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtola
Cha
n
g
e
s
ome shared_ptrs back to unique_ptr
commit
|
commitdiff
|
tree
2015-10-22
Teemu
M
u
rtola
Additional normaliza
t
ion op
t
i
ons for g
m
x rd
f
commit
|
commitdiff
|
tree
2015-10-22
Teemu M
u
r
t
ola
Use i
n
c
l
ude_
d
i
rectories(SYS
T
EM
.
.
.
) consis
t
en
t
l
y
commit
|
commitdiff
|
tree
2015-10-22
Teemu Murtola
Clea
n
up and imp
r
ove fa
t
al error
ha
n
dling
commit
|
commitdiff
|
tree
2015-10-19
Teemu Murt
o
la
Spl
i
t
E
n
umI
n
t
Option from StringOption
commit
|
commitdiff
|
tree
2015-10-14
Teemu
Murtola
M
ake b
a
sh
c
o
mpl
e
tio
n
s work with bash --p
o
si
x
commit
|
commitdiff
|
tree
2015-10-13
Teemu Murto
l
a
Improve documentat
i
on and tests
for refdata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murto
l
a
H
ide implem
e
ntation det
a
il
s
from cmdlinerunner
.
h
commit
|
commitdiff
|
tree
2015-10-12
Tee
m
u Murtola
Improve gmx
s
asa
tests and clean
u
p
-or
h
an
d
li
n
g
commit
|
commitdiff
|
tree
2015-10-11
Teemu Murtola
Re
m
o
v
e obsolete build scripts
commit
|
commitdiff
|
tree
2015-10-08
Teemu Murtola
Remove unused error handling
cod
e
commit
|
commitdiff
|
tree
2015-10-05
Tee
m
u Murtola
Make us
i
ng C+
+
type with
sn
e
w() a compiler e
r
ror
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
More detailed er
r
or message for m
i
s
s
ing files
commit
|
commitdiff
|
tree
2015-10-03
Te
e
m
u
Mu
r
tola
Silence Python det
e
c
t
ion o
n
CMake rerun
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murtola
Merg
e
branch release-5-1 i
n
to master
commit
|
commitdiff
|
tree
2015-10-03
Teemu M
u
rtola
M
i
nor
cleanup in
gmx i
n
ser
t
-molecule
s
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
Mu
r
tola
Use AtomsBu
i
lder in gmx insert-mole
c
ule
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mu
r
t
ola
Use more std::ve
c
tor for solvate/insert-mol
e
cules
commit
|
commitdiff
|
tree
2015-10-03
T
eemu Murtola
Use std::vec
t
o
r for makeExclusionDi
s
t
anc
e
s()
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Remove S
e
lectionOptio
n
Beha
v
ior::use
D
e
f
a
ultGroups
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murt
o
l
a
M
o
ve reusa
b
l
e
c
o
de into
S
ele
c
tionO
p
t
ionBehavior
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
M
u
r
t
ola
Add --
r
ef-d
a
ta u
p
date-changed
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Make
c
m
d
linerunn
e
r
.
cpp use ICom
m
andLineOptionsModule
commit
|
commitdiff
|
tree
2015-10-02
Teemu Murtol
a
Fix
-sel
t
ype option for C++ tools
commit
|
commitdiff
|
tree
2015-10-02
Teem
u
Murtola
More flexible
A
P
I for xvg testing
commit
|
commitdiff
|
tree
2015-10-02
Teemu
Murt
o
la
More headers out of legacyheade
r
s
commit
|
commitdiff
|
tree
next