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Fix integration issues
2019-08-27
Christian Blau
Add density fitting parameters
commit
|
commitdiff
|
tree
2019-08-27
C
hristian Blau
Access to GaussT
r
ansform3D data
commit
|
commitdiff
|
tree
2019-08-27
Chr
i
st
i
an B
l
a
u
Add index group option to den
s
ity f
i
t
t
ing
commit
|
commitdiff
|
tree
2019-08-26
Christian Blau
A
c
t
i
v
ation of density fitting
a
n
d move
of module not
i
f
icati
o
n
s
commit
|
commitdiff
|
tree
2019-08-25
Christian Blau
Index gr
o
ups
f
or
M
d
M
o
du
l
es from grompp
commit
|
commitdiff
|
tree
2019-08-17
Chris
t
ian Bl
a
u
F
ix
segfaul
t
with
o
ld t
p
rs
proces
s
i
ng in
t
er
n
al parameters
commit
|
commitdiff
|
tree
2019-08-15
Chr
i
stian Blau
Move de
n
sityf
i
t
t
ing o
p
t
i
on
s
and output into seperat
e
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Christian Bl
a
u
In
f
o class
to
n
ame and generate the densityfitting
.
.
.
commit
|
commitdiff
|
tree
2019-08-14
Christia
n
Blau
Interna
l
parameter storage fo
r
IMDModules
commit
|
commitdiff
|
tree
2019-08-08
Ch
r
isti
a
n Blau
Har
m
o
niz
e
mrc den
s
ity format extents with rest o
f
code
.
commit
|
commitdiff
|
tree
2019-08-08
Christian Blau
Provide callbacks
/
notifications for MDModules
commit
|
commitdiff
|
tree
2019-07-26
Christian Blau
Fix fai
l
ing check-source target
o
n pyth
o
n3
.
6
commit
|
commitdiff
|
tree
2019-07-24
Christian Blau
Fix HTML source do
c
umenatio
n
er
r
o
r
caused by Gauss
T
ransf
o
rm3D
commit
|
commitdiff
|
tree
2019-06-28
Christian
B
l
au
Add cop
y
and move oper
a
tions
to density si
m
i
larity
commit
|
commitdiff
|
tree
2019-06-28
Chri
s
t
i
an Bl
a
u
A
d
d cla
s
s to l
o
ok up dens
i
ty fit
t
ing amplitude
s
commit
|
commitdiff
|
tree
2019-06-20
Christian
B
la
u
Add
c
oordinate scaling
c
lass
an
d
extend Tr
a
ns
l
ateA
n
dScal
e
commit
|
commitdiff
|
tree
2019-06-20
Christian
Blau
Allow non-
u
nif
o
rm Gaus
s
i
ans
commit
|
commitdiff
|
tree
2019-06-20
Christian
Blau
Ad
d
B
asicV
e
ctor scaling, max, m
i
n an
d
t
o
Ivec
commit
|
commitdiff
|
tree
2019-06-18
Christi
a
n Blau
Mrc format
header to lattice coo
r
dinate transform
commit
|
commitdiff
|
tree
2019-06-18
Christian Blau
Density sim
i
l
arity measure and
gradie
n
t
commit
|
commitdiff
|
tree
2019-04-27
Christ
i
an Blau
mrc density map reading/writing
commit
|
commitdiff
|
tree
2019-04-27
Christi
a
n Bla
u
T
hree dim
e
ns
i
onal co
o
rdiante transformation
.
commit
|
commitdiff
|
tree
2019-04-25
Chris
t
i
a
n Blau
d
ensity
fitting f
o
rces
commit
|
commitdiff
|
tree
2019-04-22
Christian Blau
Three dime
n
s
i
onal g
a
us
s
transform
commit
|
commitdiff
|
tree
2019-04-22
Christian Blau
One
d
imensio
n
al Ga
u
ssian funct
i
on on lattice
.
commit
|
commitdiff
|
tree
2019-04-05
Christian Blau
dens
i
t
y
fitting - MDModule decl
a
ration
commit
|
commitdiff
|
tree
2019-03-22
C
h
ristian Blau
de
n
sity
f
i
t
ting - serialize
r
for mrc hea
d
er data
.
commit
|
commitdiff
|
tree
2019-03-19
Christian B
l
au
dens
i
t
y
fitti
n
g
- density file format (mrc) he
a
d
er
.
commit
|
commitdiff
|
tree
2019-02-12
C
h
ristian B
l
au
3
x
3
m
a
tri
c
es
commit
|
commitdiff
|
tree
2019-02-11
Christian B
l
au
v
iew on MultiDi
m
A
rray
commit
|
commitdiff
|
tree
2019-02-07
Ch
r
istian
B
lau
mdspan - add bracket oper
a
tor sli
c
ing
commit
|
commitdiff
|
tree
2019-02-04
C
hri
s
t
i
an Blau
mdspan - free be
g
in and
end fu
n
ctions
commit
|
commitdiff
|
tree
2019-02-04
C
h
r
istian Bl
a
u
m
ultidim
e
nsion
a
l
a
rray - bugfix swap
commit
|
commitdiff
|
tree
2019-01-24
C
h
ri
s
tian Blau
R
e
move extra semi
c
olon
s
c
ausing
cl
a
ng warnings
.
commit
|
commitdiff
|
tree
2019-01-23
Chr
i
s
tian Blau
M
ultidimens
i
onal dat
a
in
canonical layout
.
commit
|
commitdiff
|
tree
2018-12-26
C
h
risti
a
n Blau
mdspan - basic_mdspan and
m
dspan decla
r
a
tion
commit
|
commitdiff
|
tree
2018-12-20
Christian Blau
mdspan -
basic a
c
cessor poli
c
y
commit
|
commitdiff
|
tree
2018-12-20
C
h
ri
s
tian Blau
mdspan - mapping
for rig
h
t layout
commit
|
commitdiff
|
tree
2018-12-04
C
hristian Blau
mdspan - extents of multidimen
s
ional arrays
.
commit
|
commitdiff
|
tree
2018-11-22
C
h
ri
s
tian Blau
mdsp
a
n - basic infrast
r
ucture
commit
|
commitdiff
|
tree
2018-08-30
Ch
r
istian Blau
Convert essential
dynamics C-structs to C
+
+ pt1
.
commit
|
commitdiff
|
tree
2018-08-30
Christi
a
n Bla
u
S
t
or
e
e
s
sentia
l
dy
n
amics paramet
e
rs
a
s vec
t
ors
i
n
stead
.
.
.
commit
|
commitdiff
|
tree
2018-08-21
Ch
r
istian Blau
Add test for structural similarit
y
measures rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-09
Chris
t
ian Blau
Rem
o
ve Debu
g
He
l
pers from Essential Dynami
c
s code
.
commit
|
commitdiff
|
tree
2018-08-08
Chr
i
stian Blau
Local atom sets i
n
rotational pulling
.
commit
|
commitdiff
|
tree
2018-08-08
Christian
B
lau
Ess
e
ntial dynamics functions us
e
con
s
t-r
e
f
for inp
u
t
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Ch
r
istian Blau
Sp
l
it es
s
ential dynamics e
i
gen
v
ector re
a
ding
.
commit
|
commitdiff
|
tree
2018-08-08
Chris
t
i
an Bl
a
u
Make ess
e
ntial dynamics a C++ t
y
pe
.
commit
|
commitdiff
|
tree
2018-08-07
Christian Bla
u
Local a
t
om
sets in compE
L
/
io
n
swa
p
ping code
.
commit
|
commitdiff
|
tree
2018-08-04
Christi
a
n Bl
a
u
Split essential dynamics reading rout
i
ne
commit
|
commitdiff
|
tree
2018-07-17
Christian Blau
L
o
c
a
l atom set handling during
simulations
.
commit
|
commitdiff
|
tree
2018-07-16
Chri
s
t
ian Blau
Add LocalAtom
S
et
f
o
r
ha
n
dling a
t
om i
n
dices
.
commit
|
commitdiff
|
tree