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Remove historical times from t_trxframe
2016-01-12
Te
e
mu Murtola
Remove historical times f
r
om t
_
trxfr
a
me
commit
|
commitdiff
|
tree
2016-01-10
Tee
m
u Murtola
Sup
p
o
rt trajec
t
ory analysis with a
n
y atom subse
t
commit
|
commitdiff
|
tree
2016-01-10
Teemu Murtola
Suppor
t
fram
e
s with atom subsets in selecti
o
ns
commit
|
commitdiff
|
tree
2016-01-10
Teemu
M
urtola
D
o not
warn a
b
o
ut
m
i
ssing
O
penMP
w
ith
GM
X
_
G
PU=OF
F
commit
|
commitdiff
|
tree
2015-12-31
T
eemu Murtola
Rep
o
rt
u
se
d
defines
in check-so
u
rce
commit
|
commitdiff
|
tree
2015-12-17
Ber
k
Hess
Removed top
o
logy p
o
i
n
te
r
s
f
rom
D
D stru
c
t
commit
|
commitdiff
|
tree
2015-12-14
T
e
emu Murtola
I
nstall ba
s
eversion
.
h
commit
|
commitdiff
|
tree
2015-12-12
Teemu Mu
r
t
o
la
Move ifunc
.
*
to
t
opol
o
gy/
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murt
o
la
Split txtdu
m
p
.
*, part 2
commit
|
commitdiff
|
tree
2015-12-03
Te
e
mu
M
u
r
t
o
l
a
Move f
i
lenm
.
* to commandline
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murto
l
a
Remove
topol
o
gy -> mdtypes dependency
commit
|
commitdiff
|
tree
2015-11-30
Teem
u
Murtola
Remove
obsolete references
to leg
a
cyheaders/
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
Me
r
g
e
remaining legacyh
e
aders/types/ t
o
mdty
p
es/
commit
|
commitdiff
|
tree
2015-11-30
Tee
m
u
Murtola
Move ifunc
.
h to gmxlib
commit
|
commitdiff
|
tree
2015-11-30
Te
e
m
u
Murto
l
a
M
ove
force_fl
a
gs
.
h to
m
d
l
ib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu
Mur
t
o
la
libgromacs
CMak
e
s
o
urc
e
file management cleanup
commit
|
commitdiff
|
tree
2015-11-30
Teemu M
u
rtola
M
ove ha
r
d
ware i
n
fo stru
c
ts to hardware/
commit
|
commitdiff
|
tree
2015-11-22
T
eemu Murto
l
a
Remove correlation
f
unctions -> m
d
types d
e
pendency
commit
|
commitdiff
|
tree
2015-11-21
Teem
u
Mu
r
tola
Use v
.
da
t
a() instead of &v[0] for C interop
commit
|
commitdiff
|
tree
2015-11-15
Mark Abraham
Move responsibility for FFT description string
commit
|
commitdiff
|
tree
2015-11-14
Mar
k
Abraha
m
Moved all co
o
l stuff to
i
t
s
own file
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Move gm
x
_detect_hard
w
a
re
.
h to
gm
x
lib/
commit
|
commitdiff
|
tree
2015-11-11
T
e
emu
M
u
rtola
Support inspect
i
n
g
e
x
pected err
o
r m
e
ssages in tests
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu Mu
r
tola
Remove misc
.
copyrite
.
h fun
c
tions
commit
|
commitdiff
|
tree
2015-11-07
Tee
m
u M
u
r
tola
Move gmx_omp_nthreads
.
h and gmx_thread_
a
f
f
inity
.
h t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
Teemu
M
urtola
M
o
v
e
PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murt
o
la
Mo
v
e
ns
.
h
and
nsg
r
i
d
.
h to mdlib
/
commit
|
commitdiff
|
tree
2015-11-05
M
a
rk Abraham
Move
D
D ha
s
hing to
d
omde
c
modu
l
e
commit
|
commitdiff
|
tree
2015-11-03
Berk Hess
R
emoved nbnxn kernel bl
e
ndv o
p
t
imization
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtol
a
R
e
move remaining scoped_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu
M
u
r
tola
Remove m
o
re scoped_ptr uses
commit
|
commitdiff
|
tree
2015-10-27
T
ee
m
u Murt
o
la
Additional ch
e
cks for s
e
lection i
n
put
commit
|
commitdiff
|
tree
2015-10-26
Te
e
mu
M
urt
o
la
Rem
o
ve some b
o
ost::scoped_pt
r
uses
commit
|
commitdiff
|
tree
2015-10-24
Teemu Murtola
Change some shared_ptrs back to uni
q
u
e
_ptr
commit
|
commitdiff
|
tree
2015-10-14
Teemu Murtola
M
ake bash c
o
mpletio
n
s work
w
ith bash --p
o
six
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtol
a
S
ilence Py
t
ho
n
detect
i
on
o
n CMa
k
e rerun
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Merge branch rel
e
ase-5-1 into mast
e
r
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Minor cle
a
nup in
gmx in
s
ert-mo
l
ecule
s
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murt
o
la
Use AtomsBuilder in gmx
insert-mo
l
ecu
l
es
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
ol
a
Us
e
more st
d
:
:vecto
r
fo
r
solvate/insert-mo
l
ecules
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u M
u
rtola
Use
std::vecto
r
for mak
e
Exclu
s
ionDi
s
tances()
commit
|
commitdiff
|
tree
2015-10-03
T
eemu
M
urtol
a
Re
m
ove Selec
t
ionO
p
tionBehavior::useDefaultGroups
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
Removed output_en
v
_t, now
usin
g
g
m
x_output_env
_
t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Move mdoutf and
trajector
y
_writing to mdlib
commit
|
commitdiff
|
tree
2015-09-27
David van der Spoel
Removed type
s
/forc
e
rec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
T
e
em
u
Murtola
More
l
egacyheaders to gmxlib/md
l
ib
commit
|
commitdiff
|
tree
2015-09-25
Teem
u
Murt
o
la
M
o
ve so
m
e he
a
ders from
l
e
gacy
h
eaders
t
o mdlib/g
m
x
l
ib
commit
|
commitdiff
|
tree
2015-09-25
T
eemu Murtola
R
e
m
o
ve t
y
pes/
s
hell
f
c
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teem
u
Murtola
Con
v
ert calc_verletbuf
.
c to C++
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murtola
Rem
o
ve un
u
sed macros
.
h includes (fix bu
i
ld)
commit
|
commitdiff
|
tree
2015-09-09
Ro
s
sen
Apostolov
Converted topo
l
ogy to C++
.
commit
|
commitdiff
|
tree
2015-09-05
J
a
m
es W
.
Barnett
Vali
d
ate s
t
rings convert
e
d to numbers i
n
mdp files
commit
|
commitdiff
|
tree
2015-07-25
Teemu M
u
r
tol
a
R
emove Opti
o
ns::isS
e
t()
commit
|
commitdiff
|
tree
2015-07-25
Teemu
M
u
r
t
ola
Add ba
s
ic grouping to Options
commit
|
commitdiff
|
tree
2015-07-23
Tee
m
u
Mu
r
tola
Split
espre
s
so I/O routines
from confio
.
cpp
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
S
plit gro I/O
r
outines from confio
.
cp
p
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtol
a
Split
g9
6
I/
O
r
ou
t
ines from confio
.
c
p
p
commit
|
commitdiff
|
tree
2015-07-22
Teemu Murtola
Mov
e
read_tps
_
co
n
f() to confio
.
h
commit
|
commitdiff
|
tree
2015-07-22
Teem
u
Murtola
Ad
d
basi
c
tests f
o
r reading/wr
i
ting structure files
commit
|
commitdiff
|
tree
2015-07-20
Te
e
mu Mur
t
ola
Me
r
ge rel
e
ase-5-0
i
n
t
o release-5-1
commit
|
commitdiff
|
tree
2015-07-10
T
e
emu Murtola
More
g
mxfio si
m
p
l
ifica
t
i
on
commit
|
commitdiff
|
tree
2015-07-09
Teemu Murtola
Fix
-
deffn
m
-multi
[
dir]
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtol
a
Fix error wrapping
i
n intera
c
tive selection input
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Tests for interactive
selection in
p
u
t
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Fix
copy-p
a
ste bug in gmx distance
commit
|
commitdiff
|
tree
2015-07-04
Teemu
M
urtola
Refact
o
r fo
r
t
e
sting
int
e
racti
v
e
se
l
e
ction input
commit
|
commitdiff
|
tree
2015-07-04
Teemu
M
urtola
Remove
gmx:
:
File (except for File::exists())
commit
|
commitdiff
|
tree
2015-07-04
Teemu Murtola
Rep
l
ace d
i
rect use
s
of gmx::File
wit
h
streams
commit
|
commitdiff
|
tree
2015-07-02
T
e
emu Murt
o
l
a
Convert gmxfio
to
C++
commit
|
commitdiff
|
tree
2015-07-02
Tee
m
u
Murt
o
la
Clean
u
p gmx
f
io includ
e
s
commit
|
commitdiff
|
tree
2015-07-02
Teemu Murto
l
a
Reorder co
d
e within gmxfio
commit
|
commitdiff
|
tree
2015-07-02
Teemu
Murt
o
la
Further
g
mx
f
io
cle
a
nup re
l
a
t
e
d
to xdr ha
n
d
l
ing
commit
|
commitdiff
|
tree
2015-06-16
Teemu Murt
o
l
a
Fix b
r
oken links
f
r
o
m the ol
d
f
l
ow chart
commit
|
commitdiff
|
tree
2015-06-12
Teemu Murtola
Improve uncrustify Jenkins build
s
commit
|
commitdiff
|
tree
2015-06-09
Teemu Murtola
Add
des
c
ription of reloca
t
able binaries
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murt
o
la
Refact
o
r rst
parsing for
co
n
sole ou
t
put
commit
|
commitdiff
|
tree
2015-06-04
Te
e
mu Murtol
a
Re
p
lace gromac
s
.
7 man page w
i
th gmx
.
1
commit
|
commitdiff
|
tree
2015-06-04
Tee
m
u
M
u
r
tola
Docume
n
t
c
urrent he
l
p formatting
commit
|
commitdiff
|
tree
2015-06-04
Teemu Murtola
Basic supp
o
rt for titles withi
n
to
o
l help
commit
|
commitdiff
|
tree
2015-05-27
Mar
k
Abrah
a
m
Fix w
a
rnings from GCC
5
commit
|
commitdiff
|
tree
2015-05-25
T
ee
m
u Murtola
Ov
e
rview docs
for analy
s
i
s
nb
s
earch
commit
|
commitdiff
|
tree
2015-05-22
Teemu Murtola
Allow any order for sections i
n
'g
m
x help -export'
commit
|
commitdiff
|
tree
2015-05-22
Te
e
mu Mu
r
tola
Merge rele
a
s
e-5-0 i
n
to master
commit
|
commitdiff
|
tree
2015-05-20
Te
e
mu M
u
r
t
o
la
Fix ha
n
dling
of
real-valued 'to
'
selection ran
g
es
commit
|
commitdiff
|
tree
2015-05-11
Te
e
m
u
Murtola
U
se single
variable for e
x
pected Doxygen version
commit
|
commitdiff
|
tree
2015-05-10
Teemu Murtola
Move
some testu
t
ils and overview
d
ocs to dev gui
d
e
commit
|
commitdiff
|
tree
2015-04-24
M
a
r
k
A
bra
h
am
Add developer docs for new documenta
t
i
o
n
i
nfrastructur
e
commit
|
commitdiff
|
tree
2015-04-24
Teemu Murtola
A
d
d
sec
t
ion on nami
n
g conventions to d
e
v
man
u
al
commit
|
commitdiff
|
tree
2015-02-13
T
e
emu Murtola
Replace some [BR] in help texts
with rst
lite
r
als
commit
|
commitdiff
|
tree
2015-01-24
Tee
m
u M
u
rtola
Remove old
s
el
e
ction
parse
r
er
r
o
r
h
andling code
commit
|
commitdiff
|
tree
2015-01-07
Teemu
Mur
t
ola
C
ustom program
c
ontext for
uni
t
tests
commit
|
commitdiff
|
tree
2015-01-06
Te
e
mu Mur
t
ola
Use xvgrclose() f
o
r files opened with xvgrope
n
()
commit
|
commitdiff
|
tree
2015-01-02
Teemu
M
u
rtola
U
pd
a
te copyright year in c
o
p
y
rite
.
cpp
commit
|
commitdiff
|
tree
2014-12-28
Teemu Murtola
Convert g
m
x
-insert-molec
u
l
es in
t
o
proper
C
+
+
module
commit
|
commitdiff
|
tree
2014-12-18
T
eemu
M
urtola
Re
w
o
r
k
gmx-so
l
vate to
use
analysi
s
nb
s
e
a
r
ch
commit
|
commitdiff
|
tree
2014-12-14
Teemu Mu
r
tola
C++ interface for s
u
rface a
r
ea
c
alculati
o
n
commit
|
commitdiff
|
tree
2014-11-27
Teemu
M
urtola
Clea
n
up g
m
x so
l
vate
commit
|
commitdiff
|
tree
2014-11-27
T
e
emu Murtola
More cont
r
ol over file backups
commit
|
commitdiff
|
tree
2014-11-26
Teemu
Murt
o
la
Convert surface are
a
calcul
a
tion to C++
commit
|
commitdiff
|
tree
2014-11-21
Teemu
M
urto
l
a
Describe doc-check in develo
p
er
m
an
u
a
l
commit
|
commitdiff
|
tree
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