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Moved pull params to mdtypes/pull-params.h
2015-12-03
Teemu Murtol
a
M
o
v
e
strdb
.
* to utili
t
y
/
commit
|
commitdiff
|
tree
2015-12-03
Teemu Murtola
Move fil
e
nm
.
*
to c
o
mma
n
dline
commit
|
commitdiff
|
tree
2015-12-02
Teemu M
u
r
tola
Spli
t
filenm
.
*
commit
|
commitdiff
|
tree
2015-11-30
Te
e
mu Murtola
Remove topolog
y
-> m
d
ty
p
e
s depe
n
dency
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Mur
t
ola
Remov
e
obs
o
lete referenc
e
s
to
l
egacyheaders/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
Merge
remaining legac
y
h
eaders/types/ to mdt
y
p
e
s/
commit
|
commitdiff
|
tree
2015-11-30
T
eemu Murt
o
la
M
o
ve ifunc
.
h to gmxli
b
commit
|
commitdiff
|
tree
2015-11-30
Te
e
m
u Murtol
a
Move
f
o
rce_flags
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
libgromac
s
CMak
e
so
u
r
c
e file man
a
gement clean
u
p
commit
|
commitdiff
|
tree
2015-11-30
T
e
emu Murtola
Move hardware
i
n
fo structs
t
o hardwa
r
e/
commit
|
commitdiff
|
tree
2015-11-30
Teemu Murtola
C
l
ean up some selection cod
e
commit
|
commitdiff
|
tree
2015-11-23
Teemu Murto
l
a
Move precision
d
e
t
ec
t
ion symbol
s
t
o
base
v
ersi
o
n
.
*
commit
|
commitdiff
|
tree
2015-11-22
Teemu Mu
r
to
l
a
Remove correlationfunctio
n
s -> mdtypes depen
d
ency
commit
|
commitdiff
|
tree
2015-11-21
Teemu
M
urt
o
la
Use v
.
data() instead of &v[0]
for C
i
n
terop
commit
|
commitdiff
|
tree
2015-11-15
Teemu Murtola
Add E
n
umOpti
o
n
with s
u
p
p
ort f
o
r p
r
oper enum ty
p
es
commit
|
commitdiff
|
tree
2015-11-15
Te
e
m
u Murtola
F
i
x
reporting of unused cycle su
p
pre
s
sions
commit
|
commitdiff
|
tree
2015-11-14
Teemu
Murtol
a
M
o
ve network
.
h to gmx
l
ib/
commit
|
commitdiff
|
tree
2015-11-14
Teemu Mur
t
ola
M
ove gm
x
_ga
2
la
.
h to domdec/
commit
|
commitdiff
|
tree
2015-11-13
Tee
m
u Murtola
Remove
t
_commrec dependency from cmdline
i
nit
.
cp
p
commit
|
commitdiff
|
tree
2015-11-13
Teem
u
Murtola
Mo
v
e gmx_detec
t
_hardwar
e
.
h to gmxlib
/
commit
|
commitdiff
|
tree
2015-11-13
Teemu
M
urtola
Move nonbonde
d
.
h to
g
mxlib/no
n
bonded/
commit
|
commitdiff
|
tree
2015-11-13
Teemu Murt
o
la
Let users build without compiler wa
r
n
i
n
gs
commit
|
commitdiff
|
tree
2015-11-13
T
e
emu
M
urtola
Merge
types/nsgrid
.
h i
n
to nsg
r
id
.
h
commit
|
commitdiff
|
tree
2015-11-13
Teemu
Mu
r
tola
R
e
port unused c
y
c
l
e suppre
s
sions
commit
|
commitdiff
|
tree
2015-11-11
Teemu Mur
t
o
l
a
Support inspecting expected
e
rror messages
in
t
ests
commit
|
commitdiff
|
tree
2015-11-11
Teem
u
M
u
rtola
Rem
o
ve buil
d
system for boost
commit
|
commitdiff
|
tree
2015-11-10
Teemu
Murtola
Remove remaining boost dep
e
nde
n
cies
commit
|
commitdiff
|
tree
2015-11-07
T
e
emu Mur
t
ola
Remove misc
.
c
o
pyrite
.
h functions
commit
|
commitdiff
|
tree
2015-11-07
Teem
u
M
urtola
Move
gmx_omp_nthreads
.
h an
d
gmx
_
thread_a
f
finity
.
h to
.
.
.
commit
|
commitdiff
|
tree
2015-11-06
T
eemu M
u
rtola
Mov
e
PBC enums to pbc
.
*
commit
|
commitdiff
|
tree
2015-11-06
Teemu Murtola
Mo
v
e
n
s
.
h and nsg
r
id
.
h to mdlib/
commit
|
commitdiff
|
tree
2015-11-06
Teemu
Murtola
Mo
v
e force
.
h and
vs
i
t
e
.
h into
m
dlib/
commit
|
commitdiff
|
tree
2015-11-05
Teemu
M
urtola
M
ove type
s
/rgb
.
h to
f
il
e
io/
commit
|
commitdiff
|
tree
2015-11-04
T
e
emu Murt
o
la
M
er
g
e "Merge branch
r
elease-5-1"
commit
|
commitdiff
|
tree
2015-11-03
T
e
em
u
Murtola
U
pdate build scripts to match releng re
f
act
o
ring
commit
|
commitdiff
|
tree
2015-11-02
Teemu Murtola
Rep
l
ace
b
o
o
st:
:
e
x
ception_ptr
with std::e
x
cept
i
on_p
t
r
commit
|
commitdiff
|
tree
2015-11-01
T
e
e
m
u Murtola
Re
m
ove r
e
m
aini
n
g s
c
op
e
d_ptrs
commit
|
commitdiff
|
tree
2015-11-01
Teemu Murtola
Remove more
s
coped_
p
tr uses
commit
|
commitdiff
|
tree
2015-10-28
Teemu Mu
r
tola
Rem
o
ve unused TrajectoryAnalysis
M
o
d
ul
e
c
ode
commit
|
commitdiff
|
tree
2015-10-27
Teemu Murtola
Additional checks fo
r
selec
t
ion i
n
p
ut
commit
|
commitdiff
|
tree
2015-10-26
Teemu M
u
rtola
Re
m
ove
s
ome boost::sco
p
ed_
p
tr u
s
es
commit
|
commitdiff
|
tree
2015-10-25
Teemu Murtola
Fi
x
mis
s
in
g
h
e
l
p
text for
t
raj
e
c
t
ory analysis
tools
commit
|
commitdiff
|
tree
2015-10-24
Teemu
M
u
rtola
Change some
shar
e
d_ptrs back
to
uniq
u
e
_ptr
commit
|
commitdiff
|
tree
2015-10-22
Teem
u
Mu
r
tola
A
dditional nor
m
alization optio
n
s fo
r
gmx rdf
commit
|
commitdiff
|
tree
2015-10-22
Teem
u
Murtola
Use include_d
i
rect
o
ries(SYSTEM
.
.
.
) consi
s
tently
commit
|
commitdiff
|
tree
2015-10-22
Te
e
mu M
u
r
t
ola
Clea
n
up and im
p
rove fa
t
al
e
r
ror handling
commit
|
commitdiff
|
tree
2015-10-19
T
e
emu Mur
t
o
la
Split EnumIntOption fr
o
m StringOp
t
ion
commit
|
commitdiff
|
tree
2015-10-14
Te
e
m
u Murtola
Make bash com
p
letions work
w
i
th bash --posix
commit
|
commitdiff
|
tree
2015-10-13
Teemu Murtola
I
mprove docu
m
entation an
d
tes
t
s fo
r
ref
d
ata
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murt
o
la
Hide impleme
n
t
ation details from c
m
dline
r
unn
e
r
.
h
commit
|
commitdiff
|
tree
2015-10-12
Teemu Murt
o
la
Imp
r
ove gmx sasa tests and
clean up -or handl
i
n
g
commit
|
commitdiff
|
tree
2015-10-11
T
e
emu Murt
o
la
R
emo
v
e obsolete build scripts
commit
|
commitdiff
|
tree
2015-10-08
T
eemu Mu
r
tola
Remove unused error handli
n
g co
d
e
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
M
a
ke using C++ type wit
h
snew()
a
compiler e
r
ro
r
commit
|
commitdiff
|
tree
2015-10-05
Teemu Murtola
Mor
e
det
a
iled error message for missin
g
files
commit
|
commitdiff
|
tree
2015-10-03
Teemu Mur
t
ola
Sile
n
ce
P
y
thon detection on
CMake
r
erun
commit
|
commitdiff
|
tree
2015-10-03
Tee
m
u Murtola
Merg
e
bra
n
ch rele
a
se-5-1
into master
commit
|
commitdiff
|
tree
2015-10-03
Teemu
M
urtol
a
Minor cleanup
i
n gmx i
n
sert-molec
u
les
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
U
se A
t
omsBuilder in
g
m
x insert-molecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use more std::vector for solva
t
e/insert-
m
olecules
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Use
s
td::vector
f
or makeExclu
s
ionDist
a
nces
(
)
commit
|
commitdiff
|
tree
2015-10-03
T
e
e
mu Mu
r
tola
Remove SelectionO
p
tionBehavior::useDefaultGr
o
ups
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Move
r
e
usable cod
e
into Sele
c
tionOpt
i
onB
e
havior
commit
|
commitdiff
|
tree
2015-10-03
Teemu Murtola
Ad
d
--ref-data
upda
t
e-
c
ha
n
ged
commit
|
commitdiff
|
tree
2015-10-03
Teem
u
Mur
t
ola
Make cmdl
i
neru
n
n
er
.
cpp u
s
e
I
CommandLin
e
OptionsModule
commit
|
commitdiff
|
tree
2015-10-02
Teemu
M
urtola
F
ix
-seltype opti
o
n for C++ tools
commit
|
commitdiff
|
tree
2015-10-02
T
eemu Murtola
More flexible API for xvg test
i
ng
commit
|
commitdiff
|
tree
2015-10-02
Te
e
mu Murtola
More head
e
rs out of
legacy
h
eaders
commit
|
commitdiff
|
tree
2015-10-01
Te
e
mu
Murtol
a
Enable time unit and sele
c
tions in ICo
m
ma
n
dLine
O
ptionsM
o
dule
commit
|
commitdiff
|
tree
2015-10-01
T
eemu Murtola
C
onvert nb_free_en
e
rg
y
.
c to C++
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtol
a
Move
mdoutf and traject
o
ry
_
writing to mdlib
commit
|
commitdiff
|
tree
2015-09-27
Teemu Murtola
Remove unnecessary includes fr
o
m leg
a
cyhead
e
r
s/
commit
|
commitdiff
|
tree
2015-09-27
Te
e
mu Mu
r
tola
M
o
v
e vi
e
wit
.
*
to comm
a
n
d
line/
commit
|
commitdiff
|
tree
2015-09-27
Tee
m
u Murto
l
a
More headers o
u
t of legac
y
headers
commit
|
commitdiff
|
tree
2015-09-26
T
e
emu Murtola
R
e
m
o
v
e types/membedt
.
h
commit
|
commitdiff
|
tree
2015-09-25
Teemu M
u
rtola
More legacyheade
r
s to
g
mxlib
/
m
d
l
ib
commit
|
commitdiff
|
tree
2015-09-25
Teem
u
Murtol
a
Move some
hea
d
er
s
f
rom legacyheaders
to mdlib/gmxlib
commit
|
commitdiff
|
tree
2015-09-25
Teemu
Murtola
Remove
types/shellfc
.
h
commit
|
commitdiff
|
tree
2015-09-25
T
eemu Mu
r
tola
Remove
s
ome ext
e
rn "C" declarations
commit
|
commitdiff
|
tree
2015-09-22
T
e
e
mu Murto
l
a
Move oenv
.
* t
o
filei
o
/
commit
|
commitdiff
|
tree
2015-09-22
Teemu M
u
r
tola
Reduce use of
o
u
t
put_en
v
_t from
types/oenv
.
h
commit
|
commitdiff
|
tree
2015-09-19
Teemu Murtola
C
o
nvert
c
alc_
v
er
l
e
t
buf
.
c to
C
++
commit
|
commitdiff
|
tree
2015-09-18
T
eemu
M
urt
o
la
R
e
m
o
ve
unused macro
s
.
h
in
c
ludes (
f
ix bui
l
d
)
commit
|
commitdiff
|
tree
2015-09-18
Teemu Mur
t
o
l
a
M
ove
a
s
i
ze() from macros
.
h and r
e
duce
u
se of
macros
.
h
commit
|
commitdiff
|
tree
2015-09-18
Teemu Murt
o
la
Crea
t
e topology/a
t
o
m
_id
.
h
commit
|
commitdiff
|
tree
2015-09-11
Teemu Murtola
Build scri
p
t for cove
r
age
commit
|
commitdiff
|
tree
2015-09-10
Tee
m
u Murtola
R
u
n clang analysis fo
r
test code
commit
|
commitdiff
|
tree
2015-09-08
Teemu Mur
t
o
l
a
I
m
prove gmx sa
s
a e
r
ror mess
a
ge
commit
|
commitdiff
|
tree
2015-09-08
T
eemu Murtola
Ref
a
ctor reference data checking
commit
|
commitdiff
|
tree
2015-09-08
Teemu
M
urtola
Minor build script improvement
s
commit
|
commitdiff
|
tree
2015-09-08
Tee
m
u Murto
l
a
Re
d
uce
coupling be
t
w
e
en
r
efdata and
l
ibx
m
l2
commit
|
commitdiff
|
tree
2015-09-08
Teemu Murtola
Refactor TestR
e
ferenceData l
i
fetime managem
e
nt
commit
|
commitdiff
|
tree
2015-09-01
Teemu Murtola
B
u
ild scripts
for
n
ew rel
e
ng
commit
|
commitdiff
|
tree
2015-08-29
Teemu Murtola
R
e
move separate title paramete
r
fo
r
re
a
d_tps_conf
(
)
commit
|
commitdiff
|
tree
2015-08-29
Teemu Murtola
Fix memory leaks i
n
r
e
ad_tps_conf
(
) an
d
some callers
commit
|
commitdiff
|
tree
2015-08-28
Teemu Murtola
Remove rea
d
_stx_conf() and ge
t
_stx_coordnu
m
() uses
commit
|
commitdiff
|
tree
2015-08-15
Teemu Murtola
Merge "Mer
g
e
branch release-5-1 into master"
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murto
l
a
Remove Op
t
ions::isSet()
commit
|
commitdiff
|
tree
2015-07-25
T
e
e
mu M
u
rtola
Add b
a
sic
gr
o
u
p
in
g
to Op
t
io
n
s
commit
|
commitdiff
|
tree
2015-07-25
Teemu Murtola
E
x
tract IOptionsContainer
f
r
o
m Opti
o
ns
commit
|
commitdiff
|
tree
next