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Add transpose operation to Matrix3x3
2019-07-25
Kevin Boyd
Add tran
s
pose operatio
n
to Matrix3x3
commit
|
commitdiff
|
tree
2019-07-24
C
hris
t
ian B
l
au
Fix HTML s
o
urce documenation e
r
ror caused by
G
aussTr
a
n
s
form3D
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
Begin new samp
l
e_res
t
ra
i
n
t d
e
velopmen
t
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Ir
r
gang
Improve some documentation formatting and s
p
ell
i
ng
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Irrgang
Re
m
ove extraneous
file
.
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend MDLogger lev
e
ls
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move methods out f
r
om trjco
n
v
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k Abraham
Reor
d
er options
commit
|
commitdiff
|
tree
2019-06-28
Christian Bl
a
u
Add
c
lass to l
o
o
k up
d
en
s
it
y
fitting amp
l
itudes
commit
|
commitdiff
|
tree
2019-06-20
Christian Blau
Add co
o
rdin
a
te scaling class and exten
d
TranslateAndScale
commit
|
commitdiff
|
tree
2019-06-20
Christian
Blau
Allow n
o
n-
u
niform G
a
u
s
sia
n
s
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Ex
t
end ISerializer f
u
nctionality
commit
|
commitdiff
|
tree
2019-05-08
M
a
rk Abraham
Provide
ho
o
k
for forks of G
R
OMAC
S
t
o
describe
them
s
e
lves
commit
|
commitdiff
|
tree
2019-04-22
C
hristia
n
B
l
a
u
T
hree d
i
m
e
n
sional gaus
s
transform
commit
|
commitdiff
|
tree
2019-04-22
Christian Bla
u
One dime
n
sio
n
al Gaussian function
o
n lattice
.
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Support ArrayRef
of Enumer
a
tionA
r
ray
commit
|
commitdiff
|
tree
2019-03-25
M
.
Eric Irrgang
Remove uses of std
:
:
iterato
r
mix-in
.
commit
|
commitdiff
|
tree
2019-03-22
P
a
ul
Bau
e
r
Add sim
p
l
e
te
s
ts for symbol table
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
A
dd simple test to preprocess bond atom type
commit
|
commitdiff
|
tree
2019-03-20
Paul Baue
r
Add test for string comparison
commit
|
commitdiff
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tree
2019-03-19
Mark Abraha
m
Add suppo
r
t for serializing 32
-
bit intege
r
s
commit
|
commitdiff
|
tree
2019-03-19
Chr
i
stian
Blau
den
s
ityfittin
g
- den
s
it
y
fi
l
e
fo
r
mat (mrc) header
.
commit
|
commitdiff
|
tree
2019-03-19
Pa
u
l Bauer
Fix case
insensitive string comparison
commit
|
commitdiff
|
tree
2019-03-19
Mar
k
Abraham
Fix clang warni
n
g
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Update ElectricField module
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
A
dd tests for preprocess ato
m
t
ypes
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Refactor t
_
param to Intera
c
tionT
y
pe
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
R
efactor preprocess
i
n
g atom t
y
pes
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraha
m
New tests for pd
b
2gmx and editco
n
f
commit
|
commitdiff
|
tree
2019-02-27
Ma
r
k Abrah
a
m
Keep niche CMake v
a
riable
s
as
adv
a
nced
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
Move code out o
f
sim
_
u
til
.
cpp
commit
|
commitdiff
|
tree
2019-02-15
P
a
ul Bauer
Fix m
e
mory leaks in editconf
commit
|
commitdiff
|
tree
2019-02-14
Mark Abr
a
ham
Fix u
s
e
of s
e
le
c
tions
re
f
erring
t
o index groups
commit
|
commitdiff
|
tree
2019-02-14
Mark
Abraham
Revert chang
e
s
to
i
mplementation of ins
e
r
t
-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Refact
o
r rtp renami
n
g
commit
|
commitdiff
|
tree
2019-02-13
Mark
Abra
h
am
Make
E
nergyOu
t
p
u
t
wr
a
p
per clas
s
commit
|
commitdiff
|
tree
2019-02-08
Mark Abr
a
ham
Remove cop
y
_e
n
erg
y
fr
o
m energy-writing s
t
eps
commit
|
commitdiff
|
tree
2019-02-07
Roland Sch
u
lz
Add ssize a
n
d
r
emove static_c
a
sts
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Unify regex implementation
commit
|
commitdiff
|
tree
2019-01-24
Chri
s
tian Bla
u
Remove extra semicol
o
n
s
ca
u
sing clang w
a
rnings
.
commit
|
commitdiff
|
tree
2019-01-18
Kev
i
n
Boyd
Add t
e
s
ts for
g
mx mindist
commit
|
commitdiff
|
tree
2018-12-20
D
avid van der
S
poel
Removed t_topology from gm
x
msd
commit
|
commitdiff
|
tree
2018-12-12
Szi
l
á
r
d
Páll
Impro
v
e
DLB repor
t
/note
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Use more cons
t
r
eferences
in topology code
commit
|
commitdiff
|
tree
2018-12-06
boristim
U
p
dates to do_dssp
commit
|
commitdiff
|
tree
2018-10-03
Mark
Abraham
Basic mo
d
ernization
o
f md5 han
d
ling
commit
|
commitdiff
|
tree
2018-08-30
Christian Blau
Convert essential dynamics C-struc
t
s to C
+
+ pt1
.
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Make g
m
x_ga2la_t a proper class
commit
|
commitdiff
|
tree
2018-08-17
Berk Hess
Make pull pbc
atom u
s
e LocalAtomS
e
t
commit
|
commitdiff
|
tree
2018-08-14
Roland Schulz
Remove B
a
sicVec
t
or
.
as_vec
commit
|
commitdiff
|
tree
2018-08-10
K
evin Boyd
A
dde
d
phy
s
i
c
al valida
t
ion document to
t
he
de
v
manu
a
l
.
commit
|
commitdiff
|
tree
2018-08-09
C
h
ristian Blau
Remove D
e
bug Helpe
r
s from Essen
t
ia
l
Dy
n
amics code
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
E
s
sent
i
al dyna
m
ics functions use c
o
nst-
r
ef for input
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Split
essent
i
al dyn
a
mics
e
i
g
envector reading
.
commit
|
commitdiff
|
tree
2018-08-08
Chris
t
ian Blau
Make essential
d
yn
a
m
i
c
s
a
C
+
+ type
.
commit
|
commitdiff
|
tree