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changed parsing again
2008-05-28
riege
r
changed parsin
g
again
commit
|
commitdiff
|
tree
2008-05-28
rieger
moved L
a
tti
c
eParser
a
nd InteractionParser from main
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
rie
g
e
r
changed key name in
s
t
ructu
r
e ini
f
i
l
e
commit
|
commitdiff
|
tree
2008-05-27
rieger
added
b
etter
error
h
andling and testing
i
f it's
a
n
e
w
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
ri
e
ger
added reading
d
ft
e
nergy
commit
|
commitdiff
|
tree
2008-05-27
r
ie
g
er
a
d
ded
usage of StructureParse
r
t
o
cluster_expan
s
ion
.
cpp
commit
|
commitdiff
|
tree
2008-05-27
ri
e
ger
ad
d
ed Stru
c
tu
r
e
P
arser to
g
et Structure e
n
e
r
get
i
cs from
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
riege
r
implementation of getEnergy()
commit
|
commitdiff
|
tree
2008-05-27
rieger
deleted SymmetryParser
.
P
arsing is done in LatticeP
a
rs
e
r
.
.
.
commit
|
commitdiff
|
tree
2008-05-23
rieger
comment editing in stru
c
ture
.
h
commit
|
commitdiff
|
tree
2008-05-23
rieger
added vector fo
r
on-site-energies to s
t
ructure
.
h
commit
|
commitdiff
|
tree
2008-05-23
ri
e
ge
r
add
e
d Energ
e
t
ics sec
t
ion to str
u
t
ure
.
ini file
commit
|
commitdiff
|
tree
2008-05-23
rieger
outl
i
n
ed getEnergy(
)
imp
l
ement
a
t
i
on as comme
n
t
commit
|
commitdiff
|
tree
2008-05-23
rieger
im
p
lementation of getEnergy()
commit
|
commitdiff
|
tree
2008-05-23
rieger
added Structu
r
e
.
c
pp
commit
|
commitdiff
|
tree
2008-05-23
rieger
added d
e
claration of function getE
n
ergy
(
)
commit
|
commitdiff
|
tree
2008-05-23
riege
r
removed getEnergy() function
.
.
.
i
t's
a
feat
u
r
e
of struct
u
re
.
.
.
commit
|
commitdiff
|
tree
2008-05-22
rieger
com
p
ilin
g
attempt
commit
|
commitdiff
|
tree
2008-05-22
rieg
e
r
added
usage
example for new class Structures
.
h
commit
|
commitdiff
|
tree
2008-05-22
rieger
adde
d
c
o
ntr
u
ctor for structur
e
o
b
ject
commit
|
commitdiff
|
tree
2008-05-22
rieger
added Structu
r
e
.
h f
i
le
for Structure
data structure
commit
|
commitdiff
|
tree
2008-05-21
rieger
implemented a frist try to i
n
clud
e
symm
e
try
i
nto interaction
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieger
added
symmetry pars
i
ng section to LatticeParser
.
cpp
commit
|
commitdiff
|
tree
2008-05-21
rieger
added "SymmetryOperations symmetr
y
"
to La
t
tice
.
h
,
l
attice
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
delete
d
Symm
e
tryParser includ
i
ng in cl
u
ster_expansion
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
c
hange
d
sym
m
e
t
r
y section na
m
e to [Symmetry]
.
.
.
exte
n
d
i
ng
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
i
eger
t
rie
d
Symmetry
.
h implement
a
tion si
m
ila
r
t
o I
n
terac
t
ions
.
h
commit
|
commitdiff
|
tree
2008-05-21
rie
g
er
change
d
interaction vector normali
z
ation to cell size
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieg
e
r
changed value
ch
e
cking for interaction parameters
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieger
cha
n
ged usa
g
e of
Size
X
, Size
Y
as unit
cel
l
d
escri
p
tors
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
Me
r
g
e commit 'or
i
gin/dev
_
work_dani' in
t
o dev_work
commit
|
commitdiff
|
tree
2008-05-21
rieger
start o
f
adding symmetry parsing to Lat
t
iceParser
.
cp
p
commit
|
commitdiff
|
tree
2008-05-16
rieger
s
wi
t
che
d
execu
t
able flag in cluster_ex
p
an
s
ion
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
ri
e
g
e
r
implementation of function
c
heckInteract
i
o
n
s
commit
|
commitdiff
|
tree
2008-05-14
rieger
mo
v
ed
c
heckInteractions from InteractionsPa
r
ser to
.
.
.
commit
|
commitdiff
|
tree
2008-05-13
rie
g
e
r
a
d
ded check_interation
s
r
outine to InteractionsP
a
r
s
er
.
cpp
commit
|
commitdiff
|
tree
2008-05-13
r
i
eger
no chang
e
s
commit
|
commitdiff
|
tree
2008-05-09
rieger
added files of experimental symmetr
y
i
m
p
lementation
commit
|
commitdiff
|
tree
2008-05-09
rieger
a
dded some tryo
u
t to implement
s
ym
m
etry
commit
|
commitdiff
|
tree
2008-05-07
rieger
f
i
xed
s
o
me syntax
commit
|
commitdiff
|
tree
2008-05-07
r
i
eger
edit
e
d output rou
t
in
e
for directions
commit
|
commitdiff
|
tree
2008-05-07
r
i
eger
ch
a
nged interactions ini, t
o
c
h
eck for prope
r
treatm
e
nt
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
added som
e
variabl
e
ou
t
put for deb
u
g
g
ing
commit
|
commitdiff
|
tree
2008-05-07
rieger
put
incrementing
and r
e
setting
o
f
resi
z
e_factor and
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
added strdup duplication of k->pItem, using
t
h
is as
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieg
e
r
several attempts to get pointers
a
n
d
dereferen
c
ing
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
r
ieger
no compilation errors for
t
his version
commit
|
commitdiff
|
tree
2008-05-06
rieger
ne
x
t try
u
sing istringstrea
m
object
commit
|
commitdiff
|
tree
2008-05-06
r
ieger
eve
r
al
a
t
t
e
mp
t
s
t
o ge
t
typ match
i
ng right with
a
ll
.
.
.
commit
|
commitdiff
|
tree
2008-05-05
rieger
deleted
"
" in inter
a
ctions name
commit
|
commitdiff
|
tree
2008-04-30
r
ieger
added control out
p
ut of variable total_int
e
raction
s
.
.
.
commit
|
commitdiff
|
tree
2008-04-30
rie
g
er
chan
g
ed symmetrie encoding in str
u
cture
.
i
n
i
commit
|
commitdiff
|
tree
2008-04-30
rieger
e
dited read_ini_inter
a
cti
o
ns, added some control out
p
u
t
commit
|
commitdiff
|
tree
2008-04-29
rieger
some tes
t
s
f
or correct name assignment -
n
ot successful
.
.
.
commit
|
commitdiff
|
tree
2008-04-29
r
i
e
ger
read
i
ng
routi
n
e fo
r
interac
t
io
n
s
.
ini
commit
|
commitdiff
|
tree
2008-04-29
r
i
eger
added
e
nums for interacti
o
ns parameters t
o
inte
r
actions
.
.
.
commit
|
commitdiff
|
tree
2008-04-24
riege
r
added interactions
.
ini f
i
le
t
o be
t
racked as
well
commit
|
commitdiff
|
tree
2008-04-24
rieger
try to implement proper d
a
ta
structure for interactions
.
.
.
commit
|
commitdiff
|
tree
2008-04-21
rieger
add
e
d explanations
i
n
.
ini file
commit
|
commitdiff
|
tree
2008-04-18
r
i
ege
r
added includes for proper compi
l
ing
under linux
commit
|
commitdiff
|
tree