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Tell cppcheck that .cpp and .cu files are c++
2017-08-15
Da
v
i
d van der S
p
oe
l
W
orked aro
u
nd m
i
ssing OpenMP implementatio
n
in orires
.
commit
|
commitdiff
|
tree
2017-08-03
David van der Spoel
Fixed bug in gmx disres index
i
ng arrays
.
commit
|
commitdiff
|
tree
2017-08-02
David va
n
der Spoel
W
o
r
ked around mi
s
sing
O
p
enM
P
implem
e
ntation in orires
.
commit
|
commitdiff
|
tree
2017-07-28
David van der Spoe
l
Added u
n
it
-
test for orientatio
n
restraints output
.
commit
|
commitdiff
|
tree
2017-07-19
D
av
i
d van
d
er Spoe
l
Re
m
oved unnecessa
r
y stat
i
c declaration
s
for co
m
mand
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
Davi
d
van d
e
r
Spo
e
l
F
i
xed test
-
order depend
e
ncy in gm
x
p
reprocess test
s
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Sp
o
el
Fix no
n
-reproducabi
l
ity
o
f clustsize te
s
ts
.
commit
|
commitdiff
|
tree
2017-05-01
David van de
r
Spoel
X
p
m test fo
r
g
m
x
c
lus
t
size
commit
|
commitdiff
|
tree
2017-03-12
David van der Spoel
Added te
s
ts for gmx clu
s
ts
i
ze
.
commit
|
commitdiff
|
tree
2017-03-04
Dav
i
d van der Spoel
Remo
v
es rogue pri
n
tin
g
t
o xvg file in g
m
x m
i
ndist
commit
|
commitdiff
|
tree
2017-02-27
David van der Spoel
Fixes bug
i
n
gmx solvate
with -
s
hell tha
t
yi
e
lde
d
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
Davi
d
van der
S
poel
Fix
e
s
S
EGV in
gmx or
d
er
.
commit
|
commitdiff
|
tree
2017-02-02
David van
d
er
Spoel
Only
print
all dangling atoms
wit
h
g
r
ompp -v
commit
|
commitdiff
|
tree
2017-01-23
Davi
d
van der Spoel
Added refere
n
ce fo
r
d
i
hedral fun
c
tio
n
in
OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
D
a
vid van der Spoel
Couple of ne
w
q
u
ot
e
s
commit
|
commitdiff
|
tree
2016-11-18
Da
v
id
van de
r
Spoel
Adde
d
f
i
rst
tests of bon
d
ed for
c
e
f
unctions
.
commit
|
commitdiff
|
tree
2016-10-14
D
a
vid van
der Spoel
Fixes some
m
e
mory
l
eaks a
s
sociated with testing applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
Da
v
id van
der Spoel
M
o
du
l
arize ele
c
tri
c
f
ield handling
commit
|
commitdiff
|
tree
2016-09-27
D
a
v
i
d
v
a
n der Spoel
Fixed script
xplor2gm
x
.
pl t
o
work with
GMX
D
AT
A
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoe
l
F
i
xes issue wi
t
h Release build in correlati
o
n func
t
ions
.
commit
|
commitdiff
|
tree
2016-09-20
D
avid van
der Spoel
Made corr
e
lation fun
c
ti
o
n routine u
s
e std::vecto
r
commit
|
commitdiff
|
tree
2016-09-05
David van d
e
r Spoel
Merge
"
M
erge branch release-201
6
"
commit
|
commitdiff
|
tree
2016-08-24
David
van de
r
Spoel
Added documentatio
n
for s
h
ell potentials
.
commit
|
commitdiff
|
tree
2016-08-03
David
van
de
r
Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
Davi
d
van
der S
p
oel
Merge "
M
e
r
ge branch release-5-1 into rele
a
s
e
-
2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoel
Fix
e
s i
n
correct charges in
OPLS/AA-L for
HISD
and
H
ISE
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge "Merge branch
rele
a
se-
5
-1 into re
l
ease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Intro
d
uce fatal
e
rror for too few frames in gm
x
dos
.
commit
|
commitdiff
|
tree
2016-06-27
Dav
i
d van der Spoel
Made
g
mx dos wo
r
k aga
i
n
.
commit
|
commitdiff
|
tree
2016-06-22
D
a
vid va
n
d
e
r Spoel
Re
m
oved spurious
r
_ij in forc
e
for Mo
r
se potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David
v
an der Spoe
l
Modi
f
y lmfit library to avoid cl
a
shes
w
ith ot
h
er
ver
s
i
o
ns
.
commit
|
commitdiff
|
tree
2016-03-23
D
a
v
i
d van der Spo
e
l
Remove
d
srenew that was ma
k
ing ar
r
a
y
smal
l
er inco
r
rectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der
S
p
oel
Fixed di
v
ision by z
e
ro
i
n
pola
r
ize
.
commit
|
commitdiff
|
tree
2016-01-20
Dav
i
d v
a
n der Spoel
Couple of
n
e
w qu
o
t
es
commit
|
commitdiff
|
tree
2016-01-07
David
v
a
n
d
e
r S
p
oe
l
Made normal modes work with sh
e
ll
s
a
n
d
v
sites
commit
|
commitdiff
|
tree
2015-11-24
David van der Spo
e
l
F
ixes
n
e
wly
introdu
c
ed b
u
g in m
a
ke_n
d
x
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d van der Spoel
Moved
d
om
d
ec
s
tructures out o
f
c
ommre
c
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
Dav
i
d va
n
d
er Spoel
C
l
eanups in legacyheader/t
y
pes/commr
e
c
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der
Spoel
Merged legacyheaders/
t
y
pes/qmmmrec
.
h
into mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David
v
an der
S
p
o
el
M
e
rged genborn
.
h from lega
c
yheaders/
t
ypes int
o
mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Mov
e
d
l
egacyhea
d
ers
/
t
y
pes/group
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van der Spoel
Merg
e
d
l
e
ga
c
yh
e
aders/types/ns
.
h
a
n
d nblist
.
h to md
t
yp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid
van der
S
poel
Combine e
n
ums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der
S
poel
Merged legacyhea
d
ers/nr
n
b
.
h a
n
d typ
e
s/nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
i
d va
n
der
S
poel
M
oved m
d
atom
.
h from legacyhead
e
r/types
t
o md
t
ypes
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n der Spoel
Moved legacyhea
d
e
rs/types/energy
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged legacy
h
eaders/types
/
inputrec
.
h i
n
to
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van de
r
S
p
o
el
Merged le
g
acy
h
eaders/ty
p
es/state
.
h into mdtypes/
s
tate
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van d
e
r Spoel
Re
p
l
a
ced atom_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
D
a
v
id
v
an d
e
r Spoel
M
o
ved genbo
r
n
.
h to
mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van
d
er
S
poel
Moved txtdump
.
* to fi
l
ei
o
.
commit
|
commitdiff
|
tree
2015-11-12
Da
v
id van d
e
r Spoel
Moved copyrite
.
*
to
fileio from gm
x
l
ib a
n
d legacyhea
d
ers
.
commit
|
commitdiff
|
tree
2015-11-11
Da
v
id va
n
der Spoe
l
M
o
ved
inputr
e
c
.
* f
r
om gmxlib
and legacy
h
eaders
t
o mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David va
n
der Spoel
Removed lega
c
y
headers/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_history utility
r
o
u
ti
n
es from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
D
a
vi
d
van der Spoel
Replaced NOTS
E
T from typedefs
.
h
by loca
l
solution
s
.
commit
|
commitdiff
|
tree
2015-10-23
David v
a
n der
S
poel
Removed e
n
ergyhis
t
ory code
from ty
p
e
d
efs t
o
a separa
t
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
D
a
v
id va
n
der Spoel
M
oved pb
c
/cut-off rel
a
ted ut
i
lities from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van
d
er Spoel
Fr
e
ed memory i
n
lega
c
y statistics routi
n
e
s
.
commit
|
commitdiff
|
tree
2015-10-03
David van
der Spoel
Remo
v
e
d
simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der
S
poel
R
e
mo
v
e
d
simple
.
h fr
o
m
n
b_kerne
l
_sse4
_
1_XX
commit
|
commitdiff
|
tree
2015-10-02
Da
v
i
d van der Spoel
Removed simple
.
h from
nb_kernel_sse
2
_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
der Spoel
R
emoved simple
.
h
f
rom
nb_kernel
_
c and nb
_
k
e
rnel_sparc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
Spoel
Removed include simple
.
h from nb_kernel_avx_128_
f
ma_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vi
d
van der Spoel
Removed sim
p
le
.
h from nb_kernel_avx_2
5
6_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed
output_env_t
,
now using gmx_ou
t
put_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David
v
an de
r
Spoel
R
e
moved types
/
nrnb
.
h from t
y
pe
d
ef
s
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David
v
a
n der Sp
o
el
Removed t
y
pes
/
n
b
list
.
h an
d
t
y
pe
s
/nsgrid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der S
p
oel
Re
m
oved
t
ypes/mdatom
.
h f
r
om ty
p
ed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van de
r
Spoel
Remove
d
types
/
inp
u
trec
.
h fr
o
m
t
ypedefs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
avid van der Spoel
Fixe
s
bug
i
n the c
o
mput
a
tion of Coeffic
i
ent of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der Sp
o
el
Removed types/forcerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
D
avid van der Spoel
R
e
moved inc
l
u
d
e o
f
types/ifunc
.
h f
r
om typedef
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
avid van der Spoel
Rem
o
ved f
o
ur i
n
clu
d
es from lega
c
yhe
a
d
e
r
s/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n de
r
Spoel
Removed lega
c
yheaders/types/
c
ommrec_
f
wd
.
h
f
r
om
t
y
p
e
def
.
h
commit
|
commitdiff
|
tree
2015-09-10
David v
a
n der Spoel
Moved cont
e
nt from md
r
un
.
h to s
e
parate headers
.
commit
|
commitdiff
|
tree
2015-09-10
Dav
i
d van der Spo
e
l
Re
m
ov
e
d <sy
s
/typ
e
s
.
h>
an
d
"types/c
o
nstr
.
h" from typedefs
commit
|
commitdiff
|
tree
2015-09-09
D
a
vid v
a
n de
r
Sp
o
el
R
e
moved f
i
l
e
io/trx
.
h fro
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David
van der Spoel
M
oved functions operating on forcerec to separate header
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added en
e
rgy
(
edr
)
f
i
le type to
O
pti
o
n
s h
e
aders
.
commit
|
commitdiff
|
tree
2015-08-28
David van der
S
poel
Added additional
c
o
nstructor
t
o Stri
n
gS
t
re
a
m
c
l
ass
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Davi
d
van
d
er
S
poel
Made output
from dumping n
e
ightborlists eas
i
er to rea
d
.
commit
|
commitdiff
|
tree
2015-07-31
David v
a
n
der Spoel
C
h
ange initia
l
paramete
r
s for
t
e
sti
n
g
expfi
t
.
commit
|
commitdiff
|
tree
2015-07-29
David van d
e
r Spo
e
l
Code for
c
hecking xvg
f
ile
s
in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van der Spoel
Updated
e
xponential
f
ittin
g
to make it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van der
S
p
oel
Clarified
comments for time-
d
ependent ele
c
t
r
ic
f
ields
.
commit
|
commitdiff
|
tree
2015-04-08
David
v
an
der Spoel
Fixed incorrect output of gb_algorith as
s
a_al
g
orithm
.
commit
|
commitdiff
|
tree
2015-03-02
D
a
vid van d
e
r
Spoel
Updated documentati
o
n
f
or elect
r
ic f
i
elds
.
commit
|
commitdiff
|
tree
2014-12-13
D
a
vid van d
e
r Spoel
Four new
q
uo
t
es from a
r
o
und the w
o
rld
.
commit
|
commitdiff
|
tree
2014-11-28
David van d
e
r Spoel
F
ixes recently introduced
bug in g
m
x
a
nal
y
ze
.
commit
|
commitdiff
|
tree
2014-11-24
David va
n
der Spoe
l
Add
e
d warnings f
o
r ewal
d
-g
e
ometry and surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David van der Spoel
E
v
en
m
ore refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
David
van der Spoel
Reorganizing a
n
al
y
s
i
s of corr
e
l
a
t
ion functions
.
commit
|
commitdiff
|
tree
2014-09-23
Dav
i
d
v
a
n d
e
r Spoel
F
i
xes potent
i
al bu
g
in neig
h
borsearchi
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
David
van der Spoel
M
e
r
ge releas
e
-5-0 into
m
aster
commit
|
commitdiff
|
tree
2014-09-10
D
a
vid van
d
e
r Spo
e
l
Rem
o
ve
.
t
p
a,
.
tpb,
.
t
px,
.
trj
f
iles
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
D
avid van der
Sp
o
el
Fixes issue with vsiten an
d
verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
David van
d
er Spo
e
l
Fixed in
c
onsistency in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David van der Spoel
Fixes
#
1
53
2
,
SEGV i
n
g_current
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
vi
d
van
d
e
r Spo
e
l
Add
e
d che
c
k for domain
d
ec
o
m
pos
i
t
i
on and shells
.
commit
|
commitdiff
|
tree
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