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
Improve handling of task-assignment exceptions
2019-11-25
Christ
i
an Bla
u
Read m
r
c densit
y
map f
o
rmat wit
h
all endiane
s
s
es
.
commit
|
commitdiff
|
tree
2019-11-25
Christi
a
n Bla
u
Check mrc header for sanity
commit
|
commitdiff
|
tree
2019-11-24
C
h
ristian Blau
InMemorySe
r
ial
i
z
er with endianess swap
.
commit
|
commitdiff
|
tree
2019-11-07
C
h
ri
s
tian
Blau
Stochastic
dy
n
amics - document that nst
t
couple
i
s
ignored
commit
|
commitdiff
|
tree
2019-11-01
Christian Blau
Fix
c
r
oss-correla
t
ion c
a
l
cula
t
ion instability
commit
|
commitdiff
|
tree
2019-10-22
Chri
s
tian
B
l
au
Fix nst in d
e
n
s
ity-fitt
i
ng module
commit
|
commitdiff
|
tree
2019-10-18
Christia
n
Blau
M
a
n
u
a
l entry a
n
d
.
mdp opt
i
on for ada
p
t
i
ve force scaling
commit
|
commitdiff
|
tree
2019-10-18
Christi
a
n Blau
genio
n
: pr
o
hibit io
n
place
m
e
n
t close
t
o non-so
l
vent
commit
|
commitdiff
|
tree
2019-10-18
Chri
s
ti
a
n Blau
Ba
s
ic r
e
f
a
c
toring
g
enion and adding test
commit
|
commitdiff
|
tree
2019-10-18
Chris
t
ian Blau
Adaptive force s
c
aling for d
e
n
s
i
tyfitting
commit
|
commitdiff
|
tree
2019-10-16
Christi
a
n Blau
E
x
p
o
n
ential moving average
commit
|
commitdiff
|
tree
2019-09-23
C
hristian Bl
a
u
Grompp error for mis
m
atching
n
st for ener
g
y calul
a
tion
.
.
.
commit
|
commitdiff
|
tree
2019-09-23
C
h
r
istian Blau
Amendments t
o
den
s
it
y
fitting manual sec
t
ion
commit
|
commitdiff
|
tree
2019-09-22
Christi
a
n
B
lau
Add c
r
oss-correlati
o
n as
density simlarity measure
commit
|
commitdiff
|
tree
2019-09-19
Christian
Blau
Check
i
nput record
also
in test
s
commit
|
commitdiff
|
tree
2019-09-19
Christian Blau
C
o
nsistently
c
hange
d
ensityfitting spreading weig
h
t
.
.
.
commit
|
commitdiff
|
tree
2019-09-18
C
hr
i
stian B
l
a
u
A
d
d mdp o
p
tion
documenta
t
ion for densi
t
y fitting
.
commit
|
commitdiff
|
tree
2019-09-12
C
hristi
a
n B
l
au
Manual
e
ntr
y
for density gui
d
ed sim
u
l
a
tions
commit
|
commitdiff
|
tree
2019-09-12
C
hristian Bl
a
u
Add rel
e
ase note for density
fitting
.
commit
|
commitdiff
|
tree
2019-09-11
Christ
i
a
n
Blau
Add comme
n
t
s to gro
m
pp generated
.
mdp outp
u
t for
d
ensityfitting
commit
|
commitdiff
|
tree
2019-09-11
Chri
s
tia
n
Blau
End to
e
nd test for density
f
i
t
ting
commit
|
commitdiff
|
tree
2019-09-11
C
h
ri
s
t
ian Blau
Densi
t
yf
i
tti
n
g write int64_t indices in
s
t
ead o
f
gmx
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
C
h
r
istian Blau
Use the
cu
r
r
e
n
t mass instead of massA in den
s
ity f
i
tting
.
.
.
commit
|
commitdiff
|
tree
2019-09-10
Christian Blau
Account for reference dens
i
t
y
o
rigin shi
f
t
in pbc correct
i
o
n
commit
|
commitdiff
|
tree
2019-09-09
C
hr
i
sti
a
n Blau
Relati
v
e entro
p
y as d
e
nsity simi
l
arity measure
commit
|
commitdiff
|
tree
2019-09-09
Christia
n
Blau
Ad
d
option to
normalize densi
t
ies pri
o
r to density
.
.
.
commit
|
commitdiff
|
tree
2019-09-09
C
h
ristian Blau
Add
i
ng
every N-steps option to d
e
n
sityfit
t
i
n
g
commit
|
commitdiff
|
tree
2019-09-06
Christia
n
Blau
A
d
ding energy output field for densi
t
y fitting
commit
|
commitdiff
|
tree
2019-09-06
Christian Bla
u
Periodic boundary
c
orrection for d
e
nsit
y
fittin
g
commit
|
commitdiff
|
tree
2019-09-05
Chri
s
ti
a
n Blau
Add
reference density file opt
i
on to dens
i
t
y
f
i
tting
commit
|
commitdiff
|
tree
2019-09-04
Chris
t
ian Blau
Fix double overload in L
o
calAtomSet code whe
n
gmx
:
.
.
.
commit
|
commitdiff
|
tree
2019-09-04
Christian
B
lau
Read
m
rc file usin
g
file nam
e
commit
|
commitdiff
|
tree
2019-09-01
Christian Blau
Add checkpointing for MdModules
commit
|
commitdiff
|
tree
2019-08-30
C
h
r
istian
B
lau
Co
n
structing
local at
o
m se
t
s for dens
i
ty fitting
commit
|
commitdiff
|
tree
2019-08-30
Christian Blau
LocalAtomSet construction with
vect
o
rs
of g
m
x::index
commit
|
commitdiff
|
tree
2019-08-30
Christi
a
n Blau
Implementing the de
n
sity fitting forc
e
pr
o
vider
commit
|
commitdiff
|
tree
2019-08-27
Ch
r
istian Blau
A
d
d density fittin
g
par
a
m
e
te
r
s
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
Access to Ga
u
ssTransform3
D
data
commit
|
commitdiff
|
tree
2019-08-27
Christian Blau
A
d
d
in
d
ex group o
p
tion to density
f
itting
commit
|
commitdiff
|
tree
2019-08-26
Christian Blau
A
cti
v
ation o
f
density
f
itting and m
o
ve
o
f module notific
a
tio
n
s
commit
|
commitdiff
|
tree
2019-08-25
Christian
B
lau
Index gro
u
ps
for
MdMo
d
ules from grompp
commit
|
commitdiff
|
tree
2019-08-17
Christian
Blau
Fix segfaul
t
wit
h
old tprs proces
s
ing interna
l
parameters
commit
|
commitdiff
|
tree
2019-08-15
C
h
r
i
stian Blau
Move densityfitti
n
g opti
o
ns and
output into seperate
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Christian Blau
Info class to
name
a
n
d
generate the densityfitt
i
ng
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Chris
t
ian Blau
Inter
n
a
l
param
e
ter storage
f
o
r IMDModules
commit
|
commitdiff
|
tree
2019-08-08
Christian Bla
u
Harmonize
m
r
c den
s
i
ty for
m
a
t e
x
te
n
t
s with
r
e
st of cod
e
.
commit
|
commitdiff
|
tree
2019-08-08
C
hri
s
tian
Blau
Provide callbacks/notification
s
for
M
D
Modules
commit
|
commitdiff
|
tree
2019-07-26
C
hristian Blau
Fix failin
g
check-sou
r
ce t
a
rge
t
on pytho
n
3
.
6
commit
|
commitdiff
|
tree
2019-07-24
Christ
i
an Blau
Fix HTML sour
c
e documenation
error c
a
us
e
d by Ga
u
ssTransform3D
commit
|
commitdiff
|
tree
2019-06-28
Ch
r
istian Blau
Add copy an
d
move
o
perations to densi
t
y similarity
commit
|
commitdiff
|
tree
2019-06-28
Christian Blau
Add class
t
o lo
o
k up density fitting amplitudes
commit
|
commitdiff
|
tree
2019-06-20
Christian Blau
Add coordinate scaling class and
extend TranslateAndS
c
ale
commit
|
commitdiff
|
tree
2019-06-20
Chris
t
ian Blau
Allow non-uni
f
orm Gaussians
commit
|
commitdiff
|
tree
2019-06-20
Christian
B
lau
Add
B
asicVector sc
a
l
i
ng, max,
min and t
o
Ivec
commit
|
commitdiff
|
tree
2019-06-18
Chr
i
stian Blau
Mrc
f
or
m
at header to lattic
e
coordina
t
e
t
ra
n
sform
commit
|
commitdiff
|
tree
2019-06-18
C
h
r
is
t
ian Blau
Densi
t
y similar
i
t
y m
e
a
s
ure and
g
radient
commit
|
commitdiff
|
tree
2019-04-27
Christian Blau
m
r
c density map re
a
ding
/
writing
commit
|
commitdiff
|
tree
2019-04-27
Christian Blau
Three dimension
a
l coordiante transf
o
rmation
.
commit
|
commitdiff
|
tree
2019-04-25
Christian B
l
au
density fit
t
ing for
c
e
s
commit
|
commitdiff
|
tree
2019-04-22
Chr
i
stian Blau
Three
d
imens
i
onal gauss transform
commit
|
commitdiff
|
tree
2019-04-22
Chris
t
i
a
n Blau
One d
i
mensional G
a
ussian function on lattice
.
commit
|
commitdiff
|
tree
2019-04-05
Christ
i
an Blau
de
n
sityfit
t
ing - MDModule
d
ec
l
a
r
ation
commit
|
commitdiff
|
tree
2019-03-22
Christian Bla
u
densityf
i
ttin
g
- seri
a
l
iz
e
r for mrc header d
a
ta
.
commit
|
commitdiff
|
tree
2019-03-19
Ch
r
istia
n
Bla
u
densi
t
yfitting - densit
y
file format (
m
r
c
) he
a
der
.
commit
|
commitdiff
|
tree
2019-02-12
C
h
ristian Blau
3x3 matrices
commit
|
commitdiff
|
tree
2019-02-11
Christian Blau
view on Multi
D
imArray
commit
|
commitdiff
|
tree
2019-02-07
C
hri
s
tian Blau
md
s
pan - add bra
c
ket oper
a
tor
slicing
commit
|
commitdiff
|
tree
2019-02-04
Chri
s
tian Bla
u
m
d
s
pan - free
begin and end fu
n
c
ti
o
ns
commit
|
commitdiff
|
tree
2019-02-04
Chris
t
i
a
n Blau
multidimensional array
- bugfix swa
p
commit
|
commitdiff
|
tree
2019-01-24
Ch
r
istian
B
la
u
Remove ext
r
a semicol
o
ns
c
ausing clang warnings
.
commit
|
commitdiff
|
tree
2019-01-23
Chr
i
stian B
l
au
Mu
l
tidimensional data in canonical lay
o
ut
.
commit
|
commitdiff
|
tree
2018-12-26
C
h
ristian Blau
m
d
s
pan
-
b
asic_mdspan and mdspa
n
declaratio
n
commit
|
commitdiff
|
tree
2018-12-20
Christian B
l
au
m
d
s
pa
n
- basic acces
s
or policy
commit
|
commitdiff
|
tree
2018-12-20
Christian
Blau
mdspan - m
a
pping for right layout
commit
|
commitdiff
|
tree
2018-12-04
Christian Blau
mdspan - e
x
tents of multidimensi
o
nal
a
r
r
ays
.
commit
|
commitdiff
|
tree
2018-11-22
Chr
i
st
i
an
B
lau
mdspan
- b
a
s
i
c infrastructure
commit
|
commitdiff
|
tree
2018-08-30
Christian Blau
Conve
r
t essential dynamics C-s
t
ructs to
C
++
pt1
.
commit
|
commitdiff
|
tree
2018-08-30
Christian
B
lau
St
o
re essential dynam
i
cs parameter
s
as vectors instea
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-21
Christian
B
lau
Add
t
e
st for
s
truc
t
ural similar
i
ty measures rm
s
d a
n
d
.
.
.
commit
|
commitdiff
|
tree
2018-08-09
Christia
n
Blau
R
e
move Debug Helpers from Essent
i
al Dynamics co
d
e
.
commit
|
commitdiff
|
tree
2018-08-08
C
h
ristian Blau
Local atom se
t
s in rotational
pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Christia
n
Bla
u
Es
s
ent
i
al dynamics
functions
u
s
e const
-
ref for i
n
put
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Split e
s
sen
t
ia
l
dyna
m
ics eigenvector
r
eadi
n
g
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Mak
e
essential dynamics
a
C++ type
.
commit
|
commitdiff
|
tree
2018-08-07
Christia
n
Blau
Local atom sets in compEL / ion swapp
i
n
g c
o
de
.
commit
|
commitdiff
|
tree
2018-08-04
Christian
Blau
Split essential dynamics rea
d
ing
r
outi
n
e
commit
|
commitdiff
|
tree
2018-07-17
Chr
i
stian B
l
a
u
Local atom set
h
a
ndling during simu
l
ations
.
commit
|
commitdiff
|
tree
2018-07-16
C
hrist
i
an B
l
au
A
dd Loc
a
lAtomSet for ha
n
d
l
ing atom indi
c
es
.
commit
|
commitdiff
|
tree