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Converted fft files to C++.
2014-09-08
Teemu M
u
rtol
a
Support custom default
extens
i
on for File
N
ameOption
commit
|
commitdiff
|
tree
2014-09-08
Teemu Murt
o
l
a
Remo
v
e unnecessary extensions in t_filenm de
f
aults
commit
|
commitdiff
|
tree
2014-09-07
T
e
emu Murtola
M
o
re c
o
nsistent
d
e
f
a
u
lt
h
andling f
o
r StringOption
commit
|
commitdiff
|
tree
2014-09-07
Teemu
Mu
r
tola
Update template/RE
A
D
ME
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Re
m
ov
e
u
n
necessary conf
i
g
.
h
include
s
commit
|
commitdiff
|
tree
2014-09-05
T
e
emu Murtola
Move some defi
n
es t
o
g
m
xpre
.
h
for thre
a
d-MPI
commit
|
commitdiff
|
tree
2014-09-05
T
e
e
m
u M
u
r
t
ola
An
o
ther batch of
ad
d
ed
c
onfig
.
h
commit
|
commitdiff
|
tree
2014-09-05
Teemu Murtola
Make do
c
-
c
hec
k
f
a
i
l
the build on warnings
commit
|
commitdiff
|
tree
2014-09-05
T
eem
u
Murtola
M
e
rg
e
"Merge
r
elease-5-0
into master
"
commit
|
commitdiff
|
tree
2014-09-04
Teemu Mu
r
tola
Include con
f
ig
.
h directly if
u
sed
commit
|
commitdiff
|
tree
2014-09-04
T
e
emu Murtola
Make doc-check
s
ilent fo
r
in-sour
c
e build
commit
|
commitdiff
|
tree
2014-09-04
Teem
u
Mu
r
tol
a
M
e
r
g
e
"
Mer
g
e rele
a
s
e
-5-0 into master"
commit
|
commitdiff
|
tree
2014-08-24
T
e
emu Murt
o
l
a
Pr
e
c
a
lculate pbc shif
t
for analysis nb
s
ea
r
ch
commit
|
commitdiff
|
tree
2014-08-24
Teemu
M
urtola
Improve analysis nbsearc
h
grid mapping
commit
|
commitdiff
|
tree
2014-08-23
T
eemu Murtola
Bac
k
port of 'Rem
o
v
e
unuse
d
figures from
s
hare/htm
l
/'
commit
|
commitdiff
|
tree
2014-08-22
Teemu M
u
rtola
Move -nice handling to CommandLineMod
u
leMana
g
e
r
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
M
isc
.
gmxp
r
e
.
h-re
l
ated changes
commit
|
commitdiff
|
tree
2014-08-20
Teemu Murtola
Merge release-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-08-20
Teemu
M
urt
o
l
a
Remove unused c
o
n
fig
.
h defi
n
es
commit
|
commitdiff
|
tree
2014-08-19
Teemu Murtola
Introduce g
m
xpre
.
h for tr
u
ly glob
a
l definitions
commit
|
commitdiff
|
tree
2014-08-16
Teemu
M
urtola
Disable analysi
s
data
generic tests if not
co
m
pilabl
e
commit
|
commitdiff
|
tree
2014-08-14
Teemu Murtola
Fix CMake package c
o
nfig after recent ve
r
sion chan
g
es
commit
|
commitdiff
|
tree
2014-08-13
Teemu Murtola
Use
n
ativ
e
C
Make mechanism for fi
n
d_
p
acka
g
e(GROMACS
)
commit
|
commitdiff
|
tree
2014-08-13
Teemu
M
urtola
R
eo
r
g
a
nize CM
a
k
e
version
i
nformation m
a
nagement
commit
|
commitdiff
|
tree
2014-08-10
Teemu Murto
l
a
Improve
initAfterFirstFrame()
us
a
bi
l
ity
commit
|
commitdiff
|
tree
2014-08-10
Teemu Murt
o
l
a
Make vec
.
h const-correct with bot
h
C and C++
commit
|
commitdiff
|
tree
2014-08-10
T
e
emu M
u
r
tola
B
asi
c
exclusion suppor
t
for analysis nbsearch
commit
|
commitdiff
|
tree
2014-08-09
Teemu
Mu
r
tola
Add Selection:
:
hasOnlyAtoms()
commit
|
commitdiff
|
tree
2014-08-07
Teemu
M
urtola
B
as
i
c supp
o
rt for 2D neighborhood sear
c
h
f
or an
a
lysis
commit
|
commitdiff
|
tree
2014-08-04
Teemu M
u
r
tola
Verify MD5 sum f
o
r
F
F
T
W down
l
oad
commit
|
commitdiff
|
tree
2014-08-03
T
eem
u
Murtola
Check frame
atom
c
o
u
n
t before evaluating selections
commit
|
commitdiff
|
tree
2014-07-31
Teemu
M
urto
l
a
M
e
rge "Merge
release-5-0 into
m
ast
e
r"
commit
|
commitdiff
|
tree
2014-07-24
T
eemu Murtola
Do not actua
l
ly
install uniqueptr
.
h
commit
|
commitdiff
|
tree
2014-07-16
T
eemu Murtola
Fix HTML help and man p
a
g
e
s for comman
d
s with d
a
s
h
e
s
commit
|
commitdiff
|
tree
2014-07-12
Teemu M
u
rt
o
la
Make
g
m
x
_
n
ode_num/rank
sa
f
er
commit
|
commitdiff
|
tree
2014-07-11
Teemu Mu
r
tola
Fix
H
TML links that
c
ontai
n
file extensi
o
ns
commit
|
commitdiff
|
tree
2014-07-10
Teemu Murtola
Bum
p
SOVERSION
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murtol
a
Clean u
p
gmx_hea
d
e
r
_config
commit
|
commitdiff
|
tree
2014-07-09
Teem
u
Murtola
M
e
rge rele
a
se-5-0 int
o
ma
s
ter
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murto
l
a
Improve
m
od
u
le
d
ependency graph layout
commit
|
commitdiff
|
tree
2014-07-09
Teemu Murto
l
a
Modu
l
e
depe
n
dency cycle c
h
ecker
f
o
r 'doc-check'
commit
|
commitdiff
|
tree
2014-07-08
Te
e
mu Murtola
Remove PCA_QUIET
commit
|
commitdiff
|
tree
2014-07-08
Teemu M
u
rtola
Additional index g
r
o
up ch
e
cks for selection
s
commit
|
commitdiff
|
tree
2014-07-08
Te
e
mu Murtol
a
C
lean
up pr
o
gram name
han
d
lin
g
in oen
v
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtola
Improv
e
FileName
O
ption error
hand
l
i
n
g
commit
|
commitdiff
|
tree
2014-07-08
T
e
e
m
u Mur
t
ola
Move GMX
_
CXX11 to config
.
h
commit
|
commitdiff
|
tree
2014-07-08
Te
e
mu M
u
rt
o
la
R
e
move gmx_unique_p
t
r from
op
t
ions public headers
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtola
Make sel
e
cti
o
n
s ignore \r
i
n inp
u
t
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtol
a
Remove s
e
lecti
o
n help from Sel
e
cti
o
nCol
l
ection
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtola
Change some
gmx_un
i
q
ue_pt
r
to shared_ptr in public
.
.
.
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtola
Move -debug to c
m
dlinemodulemanager
.
cpp
commit
|
commitdiff
|
tree
2014-07-08
T
e
e
m
u M
u
rtola
Make doc-check pass again wi
t
hout warn
i
ng
s
commit
|
commitdiff
|
tree
2014-07-05
Teemu
Murtola
Merge release-
5
-
0
i
n
to master
commit
|
commitdiff
|
tree
2014-07-05
Teemu Murto
l
a
Rein
s
tantiate u
n
s
orted index
g
ro
u
p chec
k
commit
|
commitdiff
|
tree
2014-07-05
Teem
u
Murtola
Updat
e
s
o
me installation-rela
t
e
d
docs
commit
|
commitdiff
|
tree
2014-07-01
Te
e
mu Murto
l
a
Ad
j
u
st
i
nclude d
i
r
e
ctory o
r
der for some corner cases
commit
|
commitdiff
|
tree
2014-06-30
Teemu Mur
t
ola
M
erge release-5-0 int
o
m
a
s
te
r
commit
|
commitdiff
|
tree
2014-06-29
Teemu Mur
t
ola
Re
m
ove
s
ome hardcoded sele
c
tion str
i
ng b
u
f
f
ers
commit
|
commitdiff
|
tree
2014-06-28
Teem
u
Murtola
Remove overea
g
er sele
c
tio
n
inde
x
group c
h
eck
commit
|
commitdiff
|
tree
2014-06-21
Teemu Murtola
Con
v
ert checkpoint
.
c
to C++ compilation
commit
|
commitdiff
|
tree
2014-06-15
Teem
u
Murtola
Conve
r
t gmx_resi
d
u
e
type_t to
a
no
n
-p
o
in
t
er
commit
|
commitdiff
|
tree
2014-06-15
T
eemu Mu
r
tola
R
e
move
u
nused figures from
s
hare/h
t
ml/
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
C
lean up FileNam
e
OptionStorage implementation
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Improve
(
Selecti
o
n|FileName)Option
M
anager handling
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u M
u
rtola
Replac
e
a
ll
comma
n
d
l
ine parsing wit
h
Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mur
t
o
la
Move resi
d
ue
t
y
pe handling t
o
its
o
wn file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mur
t
o
l
a
Re
m
ove supp
o
rt for "o
l
d" index file forma
t
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Move in
d
e
x
.
* to to
p
ology/
commit
|
commitdiff
|
tree
2014-06-02
Teemu
M
urtola
Move atom
p
rop
.
* t
o
topology
/
commit
|
commitdiff
|
tree
2014-05-31
Teemu M
u
r
t
o
la
M
o
ve mtop_u
t
il
.
*
and t
o
psort
.
* to
t
opology
/
commit
|
commitdiff
|
tree
2014-05-29
Teemu Murtola
Remov
e
more
uses
of typedefs
.
h
commit
|
commitdiff
|
tree
2014-05-25
Teemu Murtola
M
ove g
e
neral fu
n
ctions out of
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2014-05-25
Teemu Murt
o
la
R
em
o
ve
some ty
p
edefs
.
h dependenc
i
es
commit
|
commitdiff
|
tree
2014-05-25
Te
e
mu Murtola
M
ove
t
yp
e
s/topology
.
h to t
o
p
olo
g
y/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Move types/idef
.
h
t
o to
p
ology
/
commit
|
commitdiff
|
tree
2014-05-24
Te
e
mu
M
urtola
Move
types/atoms
.
h to topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murtola
Move
t
ypes/is
h
ift
.
h to
p
bcu
t
il/
commit
|
commitdiff
|
tree
2014-05-24
Teem
u
Murtola
M
ove invblock
.
* to topology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu Murt
o
l
a
Move type
s
/block
.
h
t
o
t
opology/
commit
|
commitdiff
|
tree
2014-05-24
Teemu M
u
r
t
ola
M
o
ve symt
a
b
.
* to topology/
commit
|
commitdiff
|
tree
2014-05-24
T
eemu Murto
l
a
Merge t
_
s
ymtab into
s
ymtab
.
h
commit
|
commitdiff
|
tree
2014-05-24
Teemu
Murtola
Move
p
b
c
.
* to pbcutil/
commit
|
commitdiff
|
tree
2014-05-22
Teemu Mur
t
ola
Move cinv
s
qr
t
da
t
a
.
c to math/ a
n
d
r
emove
Fortr
a
n
r
emna
n
ts
commit
|
commitdiff
|
tree
2014-05-22
Tee
m
u Mu
r
to
l
a
Fix
st
a
tic group lis
t
ind
i
ces
i
n
selection
pro
m
pt
commit
|
commitdiff
|
tree
2014-05-22
Te
e
mu Murt
o
la
Me
r
g
e
t_pbc definitio
n
i
nto
pb
c
.
h
commit
|
commitdiff
|
tree
2014-05-21
T
e
emu Murtola
Move mshift
.
*
to pbcutil/
commit
|
commitdiff
|
tree
2014-05-21
T
e
emu Murtola
Merge t_graph defin
i
tion into mshift
.
h
commit
|
commitdiff
|
tree
2014-05-20
Te
e
mu Murtola
Mov
e
r
mpbc
.
* to pbcutil/
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
C
lean up mat
i
o
.
*
commit
|
commitdiff
|
tree
2014-05-18
T
eemu Murtola
Move 3dview
.
* to programs/view/
commit
|
commitdiff
|
tree
2014-05-18
Te
e
m
u
Murtola
C
le
a
n up math/
commit
|
commitdiff
|
tree
2014-05-17
Te
e
mu Murtola
M
o
re
e
l
a
borate defaul
t
handling for
File
N
ameOp
t
ion
commit
|
commitdiff
|
tree
2014-05-17
Teemu
M
u
rt
o
la
Uni
t
tests for pars
e
_common_
a
r
g
s()
file options
commit
|
commitdiff
|
tree
2014-05-14
Teemu Murtola
Mo
v
e physi
c
s
.
* to math
/
units
.
*
commit
|
commitdiff
|
tree
2014-05-01
Teemu Murtola
Fix incorrect limits in FloatOptionS
t
orage
commit
|
commitdiff
|
tree
2014-04-28
T
eemu Murtola
Move
m
txio
.
* to fileio/
commit
|
commitdiff
|
tree
2014-04-27
Te
e
m
u
M
u
rtola
Mo
v
e r
v
e
c and friend
s
to math/vectypes
.
h
commit
|
commitdiff
|
tree
2014-04-27
Teemu Murtola
Mo
v
e 'real' definition to utility/real
.
h
commit
|
commitdiff
|
tree
2014-04-17
T
eemu Mur
t
ola
Move vec
.
h to math/
commit
|
commitdiff
|
tree
2014-04-16
Teemu Murto
l
a
Remove unused minvert
.
h
commit
|
commitdiff
|
tree
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