repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Add AMD image build, v2
2020-03-16
Chris
t
ian B
l
au
R
emove dysfunctional QMMM interface pt4
commit
|
commitdiff
|
tree
2020-03-16
Chr
i
sti
a
n Bl
a
u
Remove dysfunctiona
l
QMMM i
n
terface
p
t
3
commit
|
commitdiff
|
tree
2020-03-16
Ch
r
istian Blau
Remove dy
s
functiona
l
QMMM interface pt2
commit
|
commitdiff
|
tree
2020-03-16
Christian Blau
Remove dysfuncti
o
na
l
Q
MMM inter
f
a
ce pt1
commit
|
commitdiff
|
tree
2020-03-11
Ch
r
istian Bl
a
u
Am
e
nd optional do
c
u
m
entation
commit
|
commitdiff
|
tree
2020-03-05
C
hristian
Blau
Add functio
n
call
s
t
o
MdModules to sign up for
n
o
t
ifications
commit
|
commitdiff
|
tree
2020-03-05
Christi
a
n Bl
a
u
S
p
lit off imp
l
ementa
t
ion details of
M
dMo
d
uleNotification
commit
|
commitdiff
|
tree
2020-03-04
C
h
ristian B
l
au
Save excluded
non-bonded interactions
i
n
.
tp
r
file
commit
|
commitdiff
|
tree
2020-03-04
Chri
s
tian Blau
Add c
l
as
s
helper mac
r
o to forbid
c
opy
,
move and
a
ny
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Chri
s
tian Blau
Document density-fi
t
cross
-
corr
e
l
a
tion
i
n
.
mdp opt
i
o
n
s
commit
|
commitdiff
|
tree
2020-02-18
Christ
i
an Blau
Split MdModuleNotificatio
n
s into topi
c
s
commit
|
commitdiff
|
tree
2020-02-12
Christian B
l
au
I
ntroduce
r
eadXvgData to read xvg data int
o
s
t
d:
:
vector
commit
|
commitdiff
|
tree
2020-01-31
Christian
B
l
au
Documen
t
at
i
o
n fix f
o
r local atom set
d
ata
commit
|
commitdiff
|
tree
2019-12-20
Christian Blau
Rem
o
v
e
p
roblematic outpu
t
of gmx a
n
gle
commit
|
commitdiff
|
tree
2019-12-15
Chr
i
st
i
a
n Blau
Fix d
e
nsityfit
t
ing stalling and energies
commit
|
commitdiff
|
tree
2019-12-12
Christia
n
Blau
Density
f
itting - enforc
e
similarit
y
increase w
i
th adaptive
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Chr
i
stian B
l
au
Change
a
rbi
t
rary
uni
t
s
t
o counts in
R
MSD
d
istance d
i
st
r
ibu
t
i
.
.
.
commit
|
commitdiff
|
tree
2019-12-05
Chr
i
stian B
l
au
Relax cross-correlation tes
t
preci
s
ion
commit
|
commitdiff
|
tree
2019-12-04
Christian
B
lau
Remov
e
cutof
f
-s
c
heme grou
p
from d
e
f
a
ult mdout
.
m
dp ou
t
put
commit
|
commitdiff
|
tree
2019-12-02
Christian
B
la
u
Relax
t
est tolerance
for
c
r
o
ss correlatio
n
measure
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
C
h
ristian Bl
a
u
Fix check-
p
ointing for densit
y
guided simulation
s
commit
|
commitdiff
|
tree
2019-11-25
Chris
t
i
an
Blau
F
i
x
d
u
plica
t
e
C
O
NNECT reco
r
ds in pdb fil
e
s
commit
|
commitdiff
|
tree
2019-11-25
Chr
i
stian Bl
a
u
Read mrc density m
a
p for
m
at with all
e
ndianesses
.
commit
|
commitdiff
|
tree
2019-11-25
Chr
i
s
t
ia
n
Blau
Check mrc heade
r
for sani
t
y
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
In
M
emorySerializ
e
r with e
n
dianess swap
.
commit
|
commitdiff
|
tree
2019-11-07
Christian Blau
Sto
c
hastic dynamics - docu
m
ent that nsttcouple is ignored
commit
|
commitdiff
|
tree
2019-11-01
Chris
t
ian
Blau
Fix cro
s
s
-
correlat
i
o
n calculation instability
commit
|
commitdiff
|
tree
2019-10-22
Christian B
l
au
Fix nst i
n
dens
i
ty-fitting mod
u
le
commit
|
commitdiff
|
tree
2019-10-18
C
h
ristia
n
Blau
Manual entry and
.
m
d
p op
t
i
on f
o
r ad
a
ptiv
e
force scaling
commit
|
commitdiff
|
tree
2019-10-18
Ch
r
ist
i
an Blau
genion: p
r
o
hibit ion p
l
a
c
e
ment c
l
ose
to
n
on-solve
n
t
commit
|
commitdiff
|
tree
2019-10-18
Christi
a
n Blau
Basic
refactoring geni
o
n
and
a
d
ding te
s
t
commit
|
commitdiff
|
tree
2019-10-18
Christian Blau
Adaptive force scali
n
g for densit
y
fitting
commit
|
commitdiff
|
tree
2019-10-16
C
h
ristian Blau
Ex
p
onentia
l
m
o
ving average
commit
|
commitdiff
|
tree
2019-09-23
Chr
i
st
i
an
Blau
Grompp error f
o
r
m
i
smatching nst for
e
ne
r
gy calulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Christian B
l
au
Amendments to density f
i
tting manual section
commit
|
commitdiff
|
tree
2019-09-22
Chr
i
stian Blau
A
d
d cross-correlation as d
e
n
s
i
ty sim
l
ar
i
t
y measure
commit
|
commitdiff
|
tree
2019-09-19
C
h
ristian Bla
u
Check
input recor
d
also
in
t
ests
commit
|
commitdiff
|
tree
2019-09-19
Christian
Blau
Consistently change densityfi
t
ting sprea
d
ing weig
h
t
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
Christian Blau
Add mdp option documen
t
atio
n
for den
s
ity f
i
t
t
in
g
.
commit
|
commitdiff
|
tree
2019-09-12
Chr
i
stian B
l
au
Manual entry for densi
t
y guided
simulations
commit
|
commitdiff
|
tree
2019-09-12
Chris
t
ian Blau
A
dd release
n
ote for de
n
sity
f
itting
.
commit
|
commitdiff
|
tree
2019-09-11
C
hristia
n
Bla
u
A
d
d
c
o
m
ments to gromp
p
gener
a
t
ed
.
mdp output for densityfitting
commit
|
commitdiff
|
tree
2019-09-11
Christ
i
an
Blau
End to end test for den
s
ity f
i
tting
commit
|
commitdiff
|
tree
2019-09-11
Chr
i
stian Bla
u
Densityfitting write int64_t indices
ins
t
ead of gmx
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Chr
i
s
t
i
a
n Blau
Use t
h
e current mass inst
e
ad of m
a
ssA i
n
density
f
itting
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Christian Bl
a
u
Accou
n
t
f
or
r
ef
e
rence density
ori
g
in shif
t
in pbc correction
commit
|
commitdiff
|
tree
2019-09-09
C
hris
t
ian Blau
Rel
a
tiv
e
entropy as density
s
imilar
i
t
y m
e
asure
commit
|
commitdiff
|
tree
2019-09-09
Christian Blau
Add
op
t
ion
to norm
a
li
z
e densities prior to density
.
.
.
commit
|
commitdiff
|
tree
2019-09-09
C
h
ristian Blau
Adding ev
e
r
y
N-st
e
p
s
op
t
ion to density
f
i
t
ting
commit
|
commitdiff
|
tree
2019-09-06
Christian
B
lau
Adding energy
o
ut
p
ut field f
o
r
density f
i
tting
commit
|
commitdiff
|
tree
2019-09-06
Christian
Bla
u
Periodic boundary correc
t
ion
for d
e
nsity
fittin
g
commit
|
commitdiff
|
tree
2019-09-05
Chr
i
s
t
i
an Bla
u
A
d
d refer
e
nce
density file option t
o
density
f
i
t
ting
commit
|
commitdiff
|
tree
2019-09-04
Christian Blau
Fi
x
do
u
ble overload in LocalAtomSet code w
h
en gmx:
.
.
.
commit
|
commitdiff
|
tree
2019-09-04
Christian Blau
Read
mrc fi
l
e
using file na
m
e
commit
|
commitdiff
|
tree
2019-09-01
Chri
s
tian
B
lau
Add
checkpoin
t
ing for MdMo
d
ule
s
commit
|
commitdiff
|
tree
2019-08-30
C
hr
i
s
tian Bl
a
u
Const
r
ucting local ato
m
set
s
for density fitting
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
LocalAtomSet construction wi
t
h vectors of
gmx::index
commit
|
commitdiff
|
tree
2019-08-30
Chris
t
ian Bl
a
u
Imple
m
enting
t
he
d
en
s
ity fitting
f
o
rce
p
rovider
commit
|
commitdiff
|
tree
2019-08-27
C
h
ristian Blau
Add d
e
nsity fitting parameters
commit
|
commitdiff
|
tree
2019-08-27
Ch
r
istia
n
B
l
au
Access to Gaus
s
Tra
n
sform3D data
commit
|
commitdiff
|
tree
2019-08-27
Christ
i
a
n Blau
Add index group
o
p
t
i
on to de
n
sity fittin
g
commit
|
commitdiff
|
tree
2019-08-26
Chri
s
tian Blau
Activation
of density fitting and
mo
v
e of module notifications
commit
|
commitdiff
|
tree
2019-08-25
Chris
t
ian
B
lau
I
n
d
e
x group
s
for MdModu
l
es from gromp
p
commit
|
commitdiff
|
tree
2019-08-17
Christian Blau
Fi
x
segfault
w
ith o
l
d
tprs p
r
ocessing internal parame
t
ers
commit
|
commitdiff
|
tree
2019-08-15
C
h
ris
t
ia
n
Bla
u
Move densityfitting o
p
tions and out
p
ut
i
nt
o
seperate
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Christia
n
B
l
au
I
nfo class to name
and generate the
den
s
ityfitting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
C
hristian Blau
In
t
ernal paramete
r
storage fo
r
I
M
D
M
odules
commit
|
commitdiff
|
tree
2019-08-08
Chris
t
ian Blau
Harmonize mrc de
n
sity f
o
rmat exte
n
ts
with rest of
c
ode
.
commit
|
commitdiff
|
tree
2019-08-08
Chris
t
ian Blau
Provi
d
e
callbacks
/
notific
a
tions f
o
r
M
D
M
odul
e
s
commit
|
commitdiff
|
tree
2019-07-26
Chris
t
ia
n
Bla
u
F
i
x failing c
h
eck-source
t
a
rget o
n
python3
.
6
commit
|
commitdiff
|
tree
2019-07-24
Chris
t
ian
B
l
au
Fix HT
M
L source d
o
cumenation er
r
o
r
caused
by
G
a
ussTr
a
nsfor
m
3
D
commit
|
commitdiff
|
tree
2019-06-28
Christ
i
an Bla
u
Ad
d
c
o
py and move operations to density s
i
mi
l
arit
y
commit
|
commitdiff
|
tree
2019-06-28
Chris
t
ian Blau
Add cl
a
ss to look up density
f
i
tting amp
l
itudes
commit
|
commitdiff
|
tree
2019-06-20
Christian Blau
Add
c
oordinate scaling class and exte
n
d Translate
A
n
d
Scal
e
commit
|
commitdiff
|
tree
2019-06-20
Chr
i
s
tian
Blau
All
o
w non-unif
o
rm Gau
s
sia
n
s
commit
|
commitdiff
|
tree
2019-06-20
Chris
t
ian Bl
a
u
Add
B
asic
V
ector scaling, max, min and toIve
c
commit
|
commitdiff
|
tree
2019-06-18
C
h
ristian Blau
Mrc format hea
d
er to lattice coo
r
dinate tra
n
sform
commit
|
commitdiff
|
tree
2019-06-18
Christ
i
a
n Blau
Density simila
r
ity measure and gradi
e
nt
commit
|
commitdiff
|
tree
2019-04-27
Ch
r
istian Blau
mrc dens
i
ty
m
ap reading/writing
commit
|
commitdiff
|
tree
2019-04-27
C
hristia
n
Blau
Th
r
ee dimens
i
onal
coordi
a
nte transfo
r
ma
t
io
n
.
commit
|
commitdiff
|
tree
2019-04-25
Christian
Blau
density
f
itt
i
n
g
forces
commit
|
commitdiff
|
tree
2019-04-22
C
h
ristian Blau
T
hree dimension
a
l gauss transform
commit
|
commitdiff
|
tree
2019-04-22
Christian Blau
On
e
di
m
e
n
sional Gaussian function on lattice
.
commit
|
commitdiff
|
tree
2019-04-05
Christian
Blau
densi
t
y
fitting -
M
DModule d
e
cl
a
ration
commit
|
commitdiff
|
tree
2019-03-22
Chri
s
tian Blau
densityfitting - serializer for mrc header
d
ata
.
commit
|
commitdiff
|
tree
2019-03-19
Christ
i
an Blau
densityfitting - density file format (mr
c
) header
.
commit
|
commitdiff
|
tree
2019-02-12
Christian Blau
3x
3
m
a
t
rices
commit
|
commitdiff
|
tree
2019-02-11
C
hristian Blau
vi
e
w
o
n M
u
ltiDimArray
commit
|
commitdiff
|
tree
2019-02-07
Ch
r
i
s
t
ian
Bla
u
mdspan -
a
d
d bracket operato
r
slicing
commit
|
commitdiff
|
tree
2019-02-04
Christian Blau
mdspan - free begin and end func
t
io
n
s
commit
|
commitdiff
|
tree
2019-02-04
Christian Blau
m
u
ltidimensi
o
n
a
l
ar
r
ay - bugfix swap
commit
|
commitdiff
|
tree
2019-01-24
Christian Blau
Remove extra semicolons
causing
c
lang warnings
.
commit
|
commitdiff
|
tree
2019-01-23
C
hristia
n
B
lau
Multidim
e
nsion
a
l data in canonic
a
l l
a
yo
u
t
.
commit
|
commitdiff
|
tree
2018-12-26
C
h
ristian Blau
m
d
span - basic_mdsp
a
n and md
s
pan declaration
commit
|
commitdiff
|
tree
2018-12-20
Christian Blau
mdspa
n
- basic acce
s
sor policy
commit
|
commitdiff
|
tree
2018-12-20
Christian Blau
mdspan - mapping for right
layout
commit
|
commitdiff
|
tree
2018-12-04
C
h
ristian Blau
mdspan - extents of
m
ultidimensional a
r
r
ays
.
commit
|
commitdiff
|
tree
2018-11-22
Christ
i
an Blau
m
d
span - b
a
s
ic
i
nfrastr
u
cture
commit
|
commitdiff
|
tree
2018-08-30
Christian
Blau
C
o
n
vert essential dynamics
C-structs to C++ pt1
.
commit
|
commitdiff
|
tree
2018-08-30
Chri
s
tian Blau
Store essential dynam
i
cs par
a
meters as vectors instead
.
.
.
commit
|
commitdiff
|
tree
next