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Use analysis nbsearch for surface area calculation
2015-01-06
Tee
m
u Murtola
Use a
n
alysis nbs
e
arch for surf
a
ce
a
rea ca
l
culatio
n
commit
|
commitdiff
|
tree
2015-01-06
T
e
emu Murtola
Use xvgrclos
e
() for f
i
les opened with xvgropen()
commit
|
commitdiff
|
tree
2015-01-05
Teemu
Mu
r
to
l
a
S
uppo
r
t
sub
s
et
o
f rvec arra
y
as input
fo
r
analysi
s
.
.
.
commit
|
commitdiff
|
tree
2015-01-05
Teemu Murtola
M
i
nimal C++ r
e
placement for rvec
commit
|
commitdiff
|
tree
2015-01-05
T
e
emu Murtola
C
larify GMX_
M
P
I ma
n
agemen
t
commit
|
commitdiff
|
tree
2015-01-03
Teemu Murtola
Mi
n
o
r sel
e
ction clarif
i
cations
commit
|
commitdiff
|
tree
2015-01-03
Teemu Murt
o
l
a
Fix crash with 'z of
.
.
.
' within an expression
commit
|
commitdiff
|
tree
2015-01-02
T
e
e
mu Murt
o
la
Update copyright yea
r
in copyrit
e
.
cpp
commit
|
commitdiff
|
tree
2014-12-28
Teemu Mu
r
tol
a
Convert gmx-ins
e
r
t
-molecules into prop
e
r C++ module
commit
|
commitdiff
|
tree
2014-12-28
Teemu M
u
rto
l
a
A
d
d
helper
f
o
r
generic
C++ command-l
i
ne modules
commit
|
commitdiff
|
tree
2014-12-18
Teemu M
u
rt
o
l
a
Rework gmx-s
o
lvate t
o
use
a
nalysis nbsearch
commit
|
commitdiff
|
tree
2014-12-17
T
e
em
u
Murtola
Make 'gmx s
a
sa' calc
u
l
ation
t
hread-safe
commit
|
commitdiff
|
tree
2014-12-17
Teemu M
u
rtola
Remov
e
some backwards-compati
b
i
lity
glue for Je
n
kin
s
commit
|
commitdiff
|
tree
2014-12-16
Teemu Mu
r
tola
Make 'gmx sasa' volume c
o
mputation tran
s
lation-invaria
n
t
commit
|
commitdiff
|
tree
2014-12-15
Teemu Mur
t
ola
Use new XML fo
r
mat
with
cppche
c
k
commit
|
commitdiff
|
tree
2014-12-14
Teemu
M
urt
o
la
C+
+
i
n
terfa
c
e for surf
a
ce area c
a
lculation
commit
|
commitdiff
|
tree
2014-12-11
Teemu Murto
l
a
Convert gmx rdf to the
C
+
+ framework
commit
|
commitdiff
|
tree
2014-12-10
Teemu M
u
rto
l
a
Fix
m
isc
.
analysis neigh
b
orh
o
od search
issu
e
s
commit
|
commitdiff
|
tree
2014-12-09
Teemu
M
u
rtola
Trac
k
l
ocations for selection parsing
products
commit
|
commitdiff
|
tree
2014-12-08
Te
e
mu
M
urto
l
a
Recta
n
gular grid
for analysis nbsearch
commit
|
commitdiff
|
tree
2014-12-06
Teem
u
Mu
r
tola
Simplify analysisdata parall
e
lism model
commit
|
commitdiff
|
tree
2014-12-05
Teem
u
Mu
r
t
ola
Improve
sel
e
ction parsing error r
e
porti
n
g
commit
|
commitdiff
|
tree
2014-12-05
Teemu
M
u
r
tola
Non-periodic n
b
search with gri
d
bas
e
d on bounding box
commit
|
commitdiff
|
tree
2014-12-04
T
e
emu Murtola
M
o
ve/add un
c
r
u
stify docu
m
entat
i
on to
d
e
v
m
a
nual
commit
|
commitdiff
|
tree
2014-12-02
T
eemu Murtola
Add 'gmx pairdist'
t
ool as
p
artial g_mindist rep
l
acement
commit
|
commitdiff
|
tree
2014-12-02
Teemu Murtola
Analys
i
s gr
i
d n
b
search for more
c
a
ses
commit
|
commitdiff
|
tree
2014-11-29
Teemu
M
u
rtola
Basic
s
upport for 'z of
.
.
.
'
s
elect
i
ons
commit
|
commitdiff
|
tree
2014-11-28
Teemu M
u
rt
o
la
C
l
arify memory ma
n
ag
e
ment for selection
values
commit
|
commitdiff
|
tree
2014-11-28
Teemu Mur
t
ola
Helper func
t
i
o
n f
o
r grouping selection posi
t
ions
commit
|
commitdiff
|
tree
2014-11-27
Tee
m
u
M
urtola
C
l
e
a
n
up gmx so
l
v
ate
commit
|
commitdiff
|
tree
2014-11-27
T
e
emu Murtola
P
or
t
gmx-solvat
e
te
s
ts to use
C
o
mmand
L
ine
T
estBase
commit
|
commitdiff
|
tree
2014-11-27
Teemu Murtola
More control over file bac
k
ups
commit
|
commitdiff
|
tree
2014-11-27
Teemu Mu
r
tola
Fur
t
her insert-molecules cleanup
commit
|
commitdiff
|
tree
2014-11-26
Teemu M
u
rtola
Co
n
v
ert su
r
f
a
ce area
calculat
i
on to C++
commit
|
commitdiff
|
tree
2014-11-26
Teemu M
u
rto
l
a
A
d
d some unit tests for
s
urfac
e
area calculation
commit
|
commitdiff
|
tree
2014-11-23
Te
e
mu Mur
t
ola
Rename doc-*
t
argets to b
e
less generic
commit
|
commitdiff
|
tree
2014-11-21
Teem
u
Murto
l
a
Des
c
ribe doc-check
i
n
develop
e
r manual
commit
|
commitdiff
|
tree
2014-11-21
T
e
emu Murtola
S
kelet
o
n for a devel
o
per ma
n
u
al
commit
|
commitdiff
|
tree
2014-11-14
Te
e
mu Murtola
Refactor
position-evaluated
selec
t
i
o
n keywo
r
d handl
i
ng
commit
|
commitdiff
|
tree
2014-10-30
Teemu Murtol
a
Add
more selection unit tests
commit
|
commitdiff
|
tree
2014-10-30
Teemu
M
urtola
Fix more mem
o
ry
l
eaks in
default group creation
commit
|
commitdiff
|
tree
2014-10-30
Teem
u
Murtola
Fix mem
o
ry l
e
ak in def
a
u
l
t index
g
roup c
r
eation
commit
|
commitdiff
|
tree
2014-10-29
Teemu Mur
t
ola
Merge release-5-0 int
o
mast
e
r
commit
|
commitdiff
|
tree
2014-10-29
Teemu Murto
l
a
Improv
e
analysis nbsearc
h
g
r
id
m
apping
commit
|
commitdiff
|
tree
2014-10-28
Teemu Murtola
Avoid
common
.
h inclusion i
n
CUDA code
commit
|
commitdiff
|
tree
2014-10-23
Teemu Murt
o
la
Move tr
u
ncate() wrapper to futil
.
h
commit
|
commitdiff
|
tree
2014-10-23
T
eemu Murtola
E
n
capsulate use
o
f
nice(
)
commit
|
commitdiff
|
tree
2014-10-22
T
eemu Murtola
Collect more p
l
atfo
r
m-specific code to sysinf
o
.
h
commit
|
commitdiff
|
tree
2014-10-22
Teemu Murto
l
a
Ren
a
me co
m
mon
.
h t
o
c
l
asshelpers
.
h
commit
|
commitdiff
|
tree
2014-10-22
T
eemu Murtola
Move basic ma
c
ro
s
f
rom common
.
h to basedefinit
i
o
n
s
.
h
commit
|
commitdiff
|
tree
2014-10-14
T
e
emu Murtola
Check
c
o
nfi
g
.
h
usage i
n
d
oc-check
commit
|
commitdiff
|
tree
2014-10-14
Teemu Murto
l
a
U
s
e an
a
lysis nbsearch i
n
in
s
ert-
m
olecules
commit
|
commitdiff
|
tree
2014-10-11
Teemu Murtola
Clean
up gmx insert-molecules
commit
|
commitdiff
|
tree
2014-10-11
T
eemu Murtola
Ma
k
e
'
gmx insert-molecules
'
tests t
e
st output
commit
|
commitdiff
|
tree
2014-10-11
Teemu M
u
r
t
ola
Generalize c
o
mmand-line unit testing machine
r
y
commit
|
commitdiff
|
tree
2014-10-03
T
e
emu Murtola
M
ore robust
handling for
ins
t
a
l
l
ed heade
r
s
commit
|
commitdiff
|
tree
2014-09-23
Teemu Murtola
Reorganize CPack manag
e
me
n
t
commit
|
commitdiff
|
tree
2014-09-23
Teemu Murtola
Ge
n
erate m
a
n pages and completions by de
f
a
u
l
t i
f
pos
s
i
b
le
commit
|
commitdiff
|
tree
2014-09-22
T
eemu Murtola
Merge "Mer
g
e
r
elease
-
5-0 i
n
to master"
commit
|
commitdiff
|
tree
2014-09-21
Teemu Mur
t
ola
Introd
u
ce
a v
a
riable to identify in-sou
r
ce b
u
ild
commit
|
commitdiff
|
tree
2014-09-21
Teem
u
Murtola
Skip man/
h
tml/comp
l
et
i
on
generation if not nee
d
e
d
commit
|
commitdiff
|
tree
2014-09-20
Teemu Murtola
R
e
move duplic
a
tio
n
in
version info target creation
commit
|
commitdiff
|
tree
2014-09-20
Tee
m
u Murtola
Fix patterns for
.
gitattributes
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
P
r
oper depende
n
cies
for Do
x
ygen build r
u
les
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murto
l
a
Fi
x
his
t
o
g
ram resampling
outpu
t
b
in positi
o
ns
commit
|
commitdiff
|
tree
2014-09-19
Te
e
mu Murtola
Embed mod
u
le
d
ependency
g
raph in Doxygen docs
commit
|
commitdiff
|
tree
2014-09-19
Tee
m
u Mur
t
o
la
Add suppo
r
t for
cumulati
v
e histograms
commit
|
commitdiff
|
tree
2014-09-19
Teemu M
u
rto
l
a
More pre
c
i
se
analysi
s
data h
i
stogr
a
m a
c
c
umulation
commit
|
commitdiff
|
tree
2014-09-19
Te
e
mu Murtola
Misc
.
Doxygen build
system impro
v
em
e
nts
commit
|
commitdiff
|
tree
2014-09-13
Te
e
mu
Murtola
Exten
d
support
f
o
r
flo
a
t
/
double tol
e
rances in testing
commit
|
commitdiff
|
tree
2014-09-13
Teemu M
u
rtola
Declare __STD
C
_*_M
A
CROS
in gmxpre
.
h
commit
|
commitdiff
|
tree
2014-09-12
Teemu Murtola
Run incl
u
de
o
rder check in doc-
c
heck
commit
|
commitdiff
|
tree
2014-09-11
T
e
emu Murtol
a
Improve uncrustify
.
sh retu
r
n code
h
andlin
g
commit
|
commitdiff
|
tree
2014-09-11
Teemu Mu
r
tola
I
n
clude direc
t
ive sorte
r
commit
|
commitdiff
|
tree
2014-09-11
Teemu Mur
t
o
la
Add g
m
x_get
p
id()
commit
|
commitdiff
|
tree
2014-09-11
T
e
emu Murtola
Move _G
N
U_SO
U
RC
E
to gmxpre
.
h
commit
|
commitdiff
|
tree
2014-09-11
T
e
emu Murtola
Sort includes outside
s
rc/gromacs
commit
|
commitdiff
|
tree
2014-09-11
Teem
u
M
u
rtola
Sort
a
ll i
n
c
ludes in src/gr
o
macs
commit
|
commitdiff
|
tree
2014-09-11
Teem
u
Murtola
Use ab
s
o
l
u
te
in
c
lude
paths
in nb
n
xn
k
ernels
commit
|
commitdiff
|
tree
2014-09-11
Teemu M
u
rtol
a
Manually sort some inc
l
u
des in src/gromacs
commit
|
commitdiff
|
tree
2014-09-08
Te
e
mu Murt
o
la
S
u
pport custo
m
d
e
f
a
ul
t
extension
f
or F
i
leNameOpti
o
n
commit
|
commitdiff
|
tree
2014-09-08
Teemu Murtola
Remove unneces
s
a
r
y extensions in t_filenm defaults
commit
|
commitdiff
|
tree
2014-09-07
Teemu Murtola
More c
o
nsistent default handli
n
g for StringOpti
o
n
commit
|
commitdiff
|
tree
2014-09-07
Teemu Murtola
Update
t
empla
t
e/R
E
A
D
M
E
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Remove unne
c
essary config
.
h
in
c
lu
d
es
commit
|
commitdiff
|
tree
2014-09-05
Teem
u
Murt
o
la
Mo
v
e so
m
e defines to
g
mx
p
r
e
.
h for thread-MPI
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Ano
t
he
r
batch of
a
dde
d
c
onfig
.
h
commit
|
commitdiff
|
tree
2014-09-05
Teemu
M
u
rtola
M
a
ke
doc-ch
e
ck fail the build on warning
s
commit
|
commitdiff
|
tree
2014-09-05
Teem
u
Murtola
Merge "Merge release
-
5
-
0 into
m
aster"
commit
|
commitdiff
|
tree
2014-09-04
Teemu
Murtola
Include config
.
h directly
if
u
sed
commit
|
commitdiff
|
tree
2014-09-04
T
e
em
u
M
urtola
Make doc-
c
heck sil
e
nt for in-source build
commit
|
commitdiff
|
tree
2014-09-04
Teemu Murtola
Merge "Merge release-
5
-
0 into master"
commit
|
commitdiff
|
tree
2014-08-24
Teemu Murtola
Precalculate pbc shif
t
for an
a
lysi
s
n
b
search
commit
|
commitdiff
|
tree
2014-08-24
Teemu
Murt
o
la
I
mp
r
ove anal
y
sis
n
b
s
earch
g
r
id ma
p
ping
commit
|
commitdiff
|
tree
2014-08-23
Teemu Murtola
Backport o
f
'Remove
unused figur
e
s from share/html/'
commit
|
commitdiff
|
tree
2014-08-22
Teemu
M
u
rtola
Move -nice ha
n
d
l
ing
t
o CommandLineModuleManager
commit
|
commitdiff
|
tree
2014-08-20
Teemu
Murt
o
la
M
i
s
c
.
gmxpre
.
h-related changes
commit
|
commitdiff
|
tree
2014-08-20
Teemu M
u
rtola
Merge release-5-0 into ma
s
ter
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Remove unused
config
.
h defi
n
es
commit
|
commitdiff
|
tree
2014-08-19
Teemu
M
ur
t
ola
Introd
u
ce gmxpre
.
h fo
r
t
r
uly global def
i
nitions
commit
|
commitdiff
|
tree
next