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
Avoid parsing of fatalerror.cpp as lint failure
2020-04-17
Christian Blau
proposed fix f
o
r re
d
mine
bug #3403
commit
|
commitdiff
|
tree
2020-03-16
Ch
r
istian Blau
Remove dysfunctional QMMM interf
a
ce pt4
commit
|
commitdiff
|
tree
2020-03-16
Christian Blau
Remove dysfunctional QMMM
interface pt3
commit
|
commitdiff
|
tree
2020-03-16
Chr
i
s
t
ian Blau
Remove dysfunctional QMMM interf
a
ce pt2
commit
|
commitdiff
|
tree
2020-03-16
Ch
r
istian Blau
Re
m
ove dysfunctional QMM
M
interface pt1
commit
|
commitdiff
|
tree
2020-03-11
Chris
t
ian Bla
u
A
mend optional documentation
commit
|
commitdiff
|
tree
2020-03-05
Christian Blau
Add functio
n
calls to MdModul
e
s to
s
i
g
n
up for n
o
tificat
i
on
s
commit
|
commitdiff
|
tree
2020-03-05
Chr
i
stian Blau
Split off impleme
n
tation d
e
tails of MdModuleNotifi
c
ation
commit
|
commitdiff
|
tree
2020-03-04
Chr
i
stian B
l
au
Save ex
c
luded non
-
b
o
n
d
ed interactions i
n
.
tpr file
commit
|
commitdiff
|
tree
2020-03-04
Christian Blau
Add
c
lasshe
l
per macro t
o
f
orbid copy, move and any
.
.
.
commit
|
commitdiff
|
tree
2020-02-25
Ch
r
i
sti
a
n Blau
Docu
m
ent density-fit cross-correlation i
n
.
m
dp options
commit
|
commitdiff
|
tree
2020-02-18
Christian
Blau
Sp
l
it
MdModuleNotifications into topics
commit
|
commitdiff
|
tree
2020-02-12
Christia
n
Bla
u
I
ntroduce readXvgData to read
xvg da
t
a i
n
t
o std::vector
commit
|
commitdiff
|
tree
2020-01-31
Christian Blau
D
ocu
m
entation fix for local
a
tom
set
data
commit
|
commitdiff
|
tree
2019-12-20
Christian Bl
a
u
Re
m
o
v
e problematic output of gmx angle
commit
|
commitdiff
|
tree
2019-12-15
Chr
i
s
t
ian B
l
au
Fix densityfitt
i
ng
s
t
alling
and energies
commit
|
commitdiff
|
tree
2019-12-12
Ch
r
i
s
t
i
an Blau
D
ens
i
tyfitt
i
ng - enforce similar
i
ty incre
a
se
w
i
th adaptive
.
.
.
commit
|
commitdiff
|
tree
2019-12-06
Christian
Blau
Change arbitrary units to
count
s
in RM
S
D distance distributi
.
.
.
commit
|
commitdiff
|
tree
2019-12-05
Chr
i
stian Blau
Relax
c
ro
s
s-correlation t
e
st pre
c
ision
commit
|
commitdiff
|
tree
2019-12-04
C
hristia
n
B
lau
Remove cutoff-scheme group from
de
f
a
u
lt mdout
.
mdp output
commit
|
commitdiff
|
tree
2019-12-02
Christian Blau
R
e
lax test tolera
n
ce f
o
r cro
s
s co
r
r
e
la
t
io
n
mea
s
ur
e
.
.
.
commit
|
commitdiff
|
tree
2019-11-28
C
h
ristian
B
lau
Fix
check-pointi
n
g for densi
t
y guided simulations
commit
|
commitdiff
|
tree
2019-11-25
Christian B
l
au
Fix duplicate CON
N
EC
T
record
s
in pdb fi
l
es
commit
|
commitdiff
|
tree
2019-11-25
Ch
r
isti
a
n B
l
au
Read mrc dens
i
ty map for
m
at wi
t
h all
e
n
d
i
anesses
.
commit
|
commitdiff
|
tree
2019-11-25
Chris
t
ian
B
lau
C
he
c
k mr
c
h
eader for
s
ani
t
y
commit
|
commitdiff
|
tree
2019-11-24
Christian Blau
I
nMemorySerializer
with
endianess swap
.
commit
|
commitdiff
|
tree
2019-11-07
Ch
r
istian Blau
Stoc
h
astic dynamics - document that nsttcouple is ignored
commit
|
commitdiff
|
tree
2019-11-01
C
hristian Blau
Fix cross-
c
orrelation
c
alculation i
n
stability
commit
|
commitdiff
|
tree
2019-10-22
Chris
t
ian Blau
Fix nst in dens
i
t
y-fitting modul
e
commit
|
commitdiff
|
tree
2019-10-18
Christ
i
an Blau
Manual entry and
.
mdp
opti
o
n for adaptive force scaling
commit
|
commitdiff
|
tree
2019-10-18
Christian Blau
genion: prohibit
i
on plac
e
ment c
l
ose to non-so
l
vent
commit
|
commitdiff
|
tree
2019-10-18
C
hris
t
ian Blau
B
asic refactoring genion
a
nd adding test
commit
|
commitdiff
|
tree
2019-10-18
Christian
B
l
au
A
daptive force
s
c
a
l
i
ng for densityfi
t
ti
n
g
commit
|
commitdiff
|
tree
2019-10-16
Christian Blau
Expon
e
nti
a
l m
o
ving average
commit
|
commitdiff
|
tree
2019-09-23
C
h
r
i
sti
a
n Blau
Grompp erro
r
for mismatching nst for en
e
rgy calulation
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
Chris
t
i
a
n
B
lau
Amendments to de
n
s
it
y
fitting man
u
al secti
o
n
commit
|
commitdiff
|
tree
2019-09-22
Christian Blau
A
d
d cross-correlation
a
s density simlarit
y
measure
commit
|
commitdiff
|
tree
2019-09-19
Christia
n
Blau
Che
c
k input record also in tests
commit
|
commitdiff
|
tree
2019-09-19
Christian Blau
Consistently change densityfitt
i
ng spread
i
ng w
e
i
g
ht
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
Chris
t
ian
B
lau
Add mdp optio
n
docu
m
entation for
density
f
i
t
ting
.
commit
|
commitdiff
|
tree
2019-09-12
Christian B
l
a
u
M
a
nual
entry
f
or density guided simulations
commit
|
commitdiff
|
tree
2019-09-12
Christian
B
lau
Add release note for de
n
sity fitting
.
commit
|
commitdiff
|
tree
2019-09-11
Christ
i
a
n
Blau
Add comments to g
r
ompp gener
a
ted
.
mdp output f
o
r de
n
s
i
t
yfitting
commit
|
commitdiff
|
tree
2019-09-11
C
hr
i
stian Blau
End to
end test for d
e
nsity fitting
commit
|
commitdiff
|
tree
2019-09-11
Ch
r
i
stian Blau
Densityfitting write int64_t
indices inst
e
ad of gmx
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Christi
a
n Blau
Us
e
the current mass
i
nstead of mas
s
A in den
s
ity
f
i
t
ting
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Christian Blau
A
c
c
ount for reference density or
i
gin shift i
n
p
b
c
correct
i
o
n
commit
|
commitdiff
|
tree
2019-09-09
C
hri
s
tian B
l
au
Relativ
e
entr
o
py as density si
m
i
larity measure
commit
|
commitdiff
|
tree
2019-09-09
Ch
r
istian
Blau
Add option to n
o
rmalize
d
e
nsities prior
t
o
densit
y
.
.
.
commit
|
commitdiff
|
tree
2019-09-09
Chris
t
ia
n
Blau
Adding eve
r
y
N-st
e
p
s
o
ption to densityfitting
commit
|
commitdiff
|
tree
2019-09-06
Chr
i
sti
a
n
Blau
Adding energy outpu
t
fiel
d
for d
e
nsity
fitt
i
ng
commit
|
commitdiff
|
tree
2019-09-06
Christian Blau
Perio
d
ic
b
ou
n
dary corre
c
tion for density
f
ittin
g
commit
|
commitdiff
|
tree
2019-09-05
Chris
t
i
an Blau
Add
r
efe
r
ence density file option to density
f
itting
commit
|
commitdiff
|
tree
2019-09-04
Christian B
l
au
Fix double overload in
LocalAtomSet code when gmx:
.
.
.
commit
|
commitdiff
|
tree
2019-09-04
Chri
s
tian B
l
au
Read mr
c
file using file name
commit
|
commitdiff
|
tree
2019-09-01
C
hristian Blau
A
d
d
c
heckpointi
n
g for M
d
Modu
l
es
commit
|
commitdiff
|
tree
2019-08-30
Ch
r
istian
B
lau
Constr
u
cting local at
o
m sets
f
or
d
ensit
y
fitting
commit
|
commitdiff
|
tree
2019-08-30
Ch
r
istian
Blau
LocalAtomSet c
o
nstruct
i
on w
i
th v
e
ctors of gmx::
i
ndex
commit
|
commitdiff
|
tree
2019-08-30
Christi
a
n
Blau
Im
p
lementing the density fitt
i
ng
force pr
o
vider
commit
|
commitdiff
|
tree
2019-08-27
Christian
Blau
A
d
d density fitting pa
r
ameters
commit
|
commitdiff
|
tree
2019-08-27
C
h
r
ist
i
an Bla
u
Access to
GaussTransform3D data
commit
|
commitdiff
|
tree
2019-08-27
Chri
s
tian Bla
u
Add index group opt
i
on to density fi
t
ting
commit
|
commitdiff
|
tree
2019-08-26
Christian Blau
Activation of
d
ensi
t
y fitti
n
g and move of module notif
i
ca
t
ions
commit
|
commitdiff
|
tree
2019-08-25
Christian Blau
Inde
x
groups f
o
r MdModules fro
m
g
r
ompp
commit
|
commitdiff
|
tree
2019-08-17
Christian Blau
Fix
s
egfault wi
t
h o
l
d
t
prs processing internal param
e
ters
commit
|
commitdiff
|
tree
2019-08-15
Chr
i
s
ti
a
n Blau
Move densityfittin
g
options and ou
t
put i
n
to s
e
pera
t
e
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
I
n
f
o
cl
a
ss to name and genera
t
e the dens
i
tyfi
t
ting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
C
h
risti
a
n Blau
Internal paramet
e
r
s
torage for
IM
D
M
od
u
le
s
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Harm
o
nize mrc
d
ensi
t
y form
a
t extents
w
ith
rest
o
f code
.
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Provide
callbacks/
n
otif
i
cati
o
ns for MDModules
commit
|
commitdiff
|
tree
2019-07-26
Chr
i
s
tian
Blau
Fix f
a
il
i
ng chec
k
-source t
a
rge
t
on
python3
.
6
commit
|
commitdiff
|
tree
2019-07-24
Christ
i
an Blau
Fix HT
M
L
source d
o
cumenation
error c
a
u
sed by GaussTransform3D
commit
|
commitdiff
|
tree
2019-06-28
Christia
n
Blau
Add co
p
y and
move operations to
d
e
nsity similar
i
ty
commit
|
commitdiff
|
tree
2019-06-28
Christian
B
lau
A
d
d
c
lass to look up density fitting amplitudes
commit
|
commitdiff
|
tree
2019-06-20
Chri
s
t
i
an Blau
Add coord
i
nate sca
l
ing class and
e
xtend Trans
l
at
e
AndSc
a
le
commit
|
commitdiff
|
tree
2019-06-20
Christian Bl
a
u
Allo
w
n
o
n-uniform Gaussians
commit
|
commitdiff
|
tree
2019-06-20
Christian Blau
Add Ba
s
icVecto
r
scaling, max, min
an
d
toIvec
commit
|
commitdiff
|
tree
2019-06-18
C
hr
i
stian
B
lau
Mrc forma
t
h
e
a
d
er to latt
i
ce coordin
a
t
e
tr
a
nsform
commit
|
commitdiff
|
tree
2019-06-18
Chris
t
ian
Blau
Densit
y
sim
i
l
a
rity
measur
e
and gradient
commit
|
commitdiff
|
tree
2019-04-27
Christian Bla
u
mrc d
e
nsity
map r
e
adi
n
g/wr
i
ting
commit
|
commitdiff
|
tree
2019-04-27
Christian Bl
a
u
Thre
e
dime
n
sional coordiant
e
t
r
a
ns
f
or
m
ation
.
commit
|
commitdiff
|
tree
2019-04-25
Christi
a
n Blau
dens
i
t
y fitting forces
commit
|
commitdiff
|
tree
2019-04-22
Ch
r
istian Blau
Three dime
n
sional ga
u
ss tr
a
nsform
commit
|
commitdiff
|
tree
2019-04-22
Christ
i
an Blau
One
dimension
a
l Gaussian fun
c
tion on lat
t
ice
.
commit
|
commitdiff
|
tree
2019-04-05
Chris
t
ian Blau
de
n
sityfitti
n
g - MDModule declaration
commit
|
commitdiff
|
tree
2019-03-22
Chri
s
t
i
an Blau
density
f
it
t
ing - ser
i
alizer
f
or mrc header
d
a
ta
.
commit
|
commitdiff
|
tree
2019-03-19
Christi
a
n Blau
dens
i
t
yfitting - density file format
(
m
r
c) header
.
commit
|
commitdiff
|
tree
2019-02-12
Chri
s
tian Bla
u
3x3
m
a
tric
e
s
commit
|
commitdiff
|
tree
2019-02-11
Christian Blau
view on M
u
l
tiDimArray
commit
|
commitdiff
|
tree
2019-02-07
Christian Blau
mdspan - add
b
r
acket
o
pe
r
a
t
or slicing
commit
|
commitdiff
|
tree
2019-02-04
Chr
i
st
i
an B
l
a
u
mdspa
n
- free
begin and end f
u
nction
s
commit
|
commitdiff
|
tree
2019-02-04
Chris
t
ian Blau
multidimensi
o
nal arra
y
- bugfix swa
p
commit
|
commitdiff
|
tree
2019-01-24
C
hristia
n
Blau
Remov
e
extra semicolons causing cla
n
g
warnings
.
commit
|
commitdiff
|
tree
2019-01-23
Christian
Blau
M
u
ltidim
e
ns
i
o
nal data in canonical l
a
yout
.
commit
|
commitdiff
|
tree
2018-12-26
Christi
a
n Blau
md
s
pa
n
- basic_mdspan and mdspan de
c
laration
commit
|
commitdiff
|
tree
2018-12-20
Chr
i
s
tian
B
lau
mdspan - bas
i
c acc
e
ssor
p
olicy
commit
|
commitdiff
|
tree
2018-12-20
Christia
n
Blau
mdspan - m
a
pping fo
r
right layout
commit
|
commitdiff
|
tree
2018-12-04
Chr
i
sti
a
n Blau
mdspan -
e
x
t
ents of
m
u
l
tidimensional arra
y
s
.
commit
|
commitdiff
|
tree
2018-11-22
Christian
Blau
mdspan - basic infr
a
s
tru
c
t
ure
commit
|
commitdiff
|
tree
2018-08-30
Christian Blau
Co
n
vert esse
n
t
i
al dynamics C-struct
s
to C+
+
pt1
.
commit
|
commitdiff
|
tree
next