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changed key name in structure ini file
2008-05-27
rieg
e
r
changed key name in st
r
u
c
tur
e
i
n
i fi
l
e
commit
|
commitdiff
|
tree
2008-05-27
ri
e
ger
a
dded better error handlin
g
and testi
n
g if it's
a n
e
w
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
r
iege
r
a
dded re
a
ding dft ener
g
y
commit
|
commitdiff
|
tree
2008-05-27
r
i
e
g
e
r
added
u
sage of StructureParser
t
o clu
s
t
er_ex
p
a
nsion
.
c
p
p
commit
|
commitdiff
|
tree
2008-05-27
r
ieger
added St
r
uc
t
urePars
e
r to get
S
tructure energetics from
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
rie
g
er
i
m
plementation of getEn
e
r
g
y()
commit
|
commitdiff
|
tree
2008-05-27
rieger
delet
e
d S
y
mmetryParser
.
Parsing is
d
one in LatticePars
e
r
.
.
.
commit
|
commitdiff
|
tree
2008-05-23
rieger
comment
e
diting in s
t
ruct
u
re
.
h
commit
|
commitdiff
|
tree
2008-05-23
ri
e
g
e
r
added
v
ecto
r
f
or on-site-energies to structure
.
h
commit
|
commitdiff
|
tree
2008-05-23
rieger
add
e
d Energetics sect
i
on t
o
str
u
ture
.
ini f
i
le
commit
|
commitdiff
|
tree
2008-05-23
rieger
o
u
tlined
g
e
t
Energy() i
m
plementation a
s
comme
n
t
commit
|
commitdiff
|
tree
2008-05-23
rieger
impl
e
mentation of getEner
g
y()
commit
|
commitdiff
|
tree
2008-05-23
ri
e
ger
a
d
ded Str
u
cture
.
cpp
commit
|
commitdiff
|
tree
2008-05-23
rieger
ad
d
ed
d
eclaratio
n
o
f
function getEnerg
y
()
commit
|
commitdiff
|
tree
2008-05-23
rie
g
er
r
e
moved
g
et
E
nergy
(
) funct
i
on
.
.
.
it's a featur
e
of structure
.
.
.
commit
|
commitdiff
|
tree
2008-05-22
rieger
compiling attempt
commit
|
commitdiff
|
tree
2008-05-22
rie
g
er
added us
a
ge example for
n
ew clas
s
Stru
c
tures
.
h
commit
|
commitdiff
|
tree
2008-05-22
rieg
e
r
added contructor
for st
r
ucture object
commit
|
commitdiff
|
tree
2008-05-22
ri
e
ger
added Structur
e
.
h file for Structure data structur
e
commit
|
commitdiff
|
tree
2008-05-21
r
iege
r
implemente
d
a fri
s
t
try to inc
l
ude symmetry into
i
nteract
i
on
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
added symmetry parsing s
e
ction to LatticeParse
r
.
cpp
commit
|
commitdiff
|
tree
2008-05-21
rieg
e
r
add
e
d "Sym
m
etryOperations
symmetr
y
" to Lattice
.
h, lattice
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
i
eger
d
e
leted
SymmetryPars
e
r including
in clust
e
r_expan
s
ion
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
c
hanged
symmetry section name
t
o [Sy
m
met
r
y
]
.
.
.
extending
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
riege
r
tried Symmetry
.
h implementation similar to Intera
c
tions
.
h
commit
|
commitdiff
|
tree
2008-05-21
rieg
e
r
c
h
anged
inte
r
a
ct
i
on vector
n
orma
l
ization to cell size
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
chang
e
d value checkin
g
for interact
i
o
n
parameters
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
c
hanged usage of SizeX,
S
izeY as
unit cell d
e
scriptors
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
Merge commit
'
origin/dev_work
_
dani' in
t
o dev_work
commit
|
commitdiff
|
tree
2008-05-21
rieger
start of adding symmetry parsin
g
t
o
Lat
t
ic
e
Pa
r
s
e
r
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
rieger
switched executable flag in cluster_exp
a
nsio
n
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
rieger
im
p
le
m
entation of func
t
i
o
n
c
he
c
kInteractions
commit
|
commitdiff
|
tree
2008-05-14
rieger
moved ch
e
ckInt
e
r
a
ctions
f
rom
I
n
tera
c
tionsPa
r
s
er to
.
.
.
commit
|
commitdiff
|
tree
2008-05-13
r
i
e
ger
added ch
e
ck_interations r
o
utine to In
t
eracti
o
nsParser
.
c
p
p
commit
|
commitdiff
|
tree
2008-05-13
rieger
no c
h
anges
commit
|
commitdiff
|
tree
2008-05-09
riege
r
added files of e
x
perime
n
ta
l
symmetry imp
l
ementati
o
n
commit
|
commitdiff
|
tree
2008-05-09
rieger
added s
o
m
e
t
ryo
u
t to
i
mplement symmetry
commit
|
commitdiff
|
tree
2008-05-07
riege
r
fixed
s
ome syntax
commit
|
commitdiff
|
tree
2008-05-07
rieger
edited output
routine for di
r
ections
commit
|
commitdiff
|
tree
2008-05-07
rieger
changed interac
t
ions i
n
i, to
check
fo
r
proper treatmen
t
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
r
ieger
ad
d
ed some variab
l
e
output
f
or debugging
commit
|
commitdiff
|
tree
2008-05-07
rieger
put
inc
r
ement
i
ng
a
n
d
resetting of r
e
size_fa
c
tor and
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
ad
d
ed st
r
dup
duplic
a
tion of k->pIte
m
,
using this a
s
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
s
e
v
eral atte
m
p
t
s
to
g
e
t
p
ointers and
dereferencing
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
no
c
omp
i
lation errors for
t
his ve
r
sion
commit
|
commitdiff
|
tree
2008-05-06
rieger
next tr
y
using istringstr
e
am
object
commit
|
commitdiff
|
tree
2008-05-06
rieger
ever
a
l att
e
m
p
ts to get typ mat
c
hing
r
igh
t
with al
l
.
.
.
commit
|
commitdiff
|
tree
2008-05-05
r
i
eger
delet
e
d "" in
i
nteractions name
commit
|
commitdiff
|
tree
2008-04-30
rieger
added control o
u
tput o
f
vari
a
b
l
e
total_inte
r
a
ctio
n
s
.
.
.
commit
|
commitdiff
|
tree
2008-04-30
rieger
ch
a
n
g
ed
symmetrie
e
n
c
oding in stru
c
ture
.
ini
commit
|
commitdiff
|
tree
2008-04-30
rieger
edited read_ini_interactions, ad
d
e
d
some control
o
utp
u
t
commit
|
commitdiff
|
tree
2008-04-29
r
i
e
ge
r
some t
e
s
t
s for correct name assignment - not successf
u
l
.
.
.
commit
|
commitdiff
|
tree
2008-04-29
r
i
e
g
er
rea
d
i
n
g
routine for i
n
teractions
.
i
n
i
commit
|
commitdiff
|
tree
2008-04-29
riege
r
added en
u
ms
f
o
r interactions paramet
e
r
s
t
o i
n
teract
i
ons
.
.
.
commit
|
commitdiff
|
tree
2008-04-24
r
i
e
ger
a
d
ded
i
n
ter
a
cti
o
ns
.
ini file to b
e
tracked
a
s
w
e
l
l
commit
|
commitdiff
|
tree
2008-04-24
rie
g
er
try to implement
p
roper data structure for interactions
.
.
.
commit
|
commitdiff
|
tree
2008-04-21
rieger
ad
d
ed explanations
in
.
ini file
commit
|
commitdiff
|
tree
2008-04-18
rieg
e
r
added i
n
cludes fo
r
p
rope
r
comp
i
l
ing unde
r
linux
commit
|
commitdiff
|
tree