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changed parsing again
2008-05-28
rieg
e
r
cha
n
ged
p
a
rsin
g
aga
i
n
commit
|
commitdiff
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tree
2008-05-28
riege
r
moved L
a
tticeParser and Int
e
ractionParser from m
a
i
n
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
rieg
e
r
changed key name
i
n st
r
ucture ini file
commit
|
commitdiff
|
tree
2008-05-27
ri
e
ger
added better err
o
r handling and
t
esting if it's a new
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
rieger
a
d
d
e
d
r
eading dft e
n
e
r
g
y
commit
|
commitdiff
|
tree
2008-05-27
rieger
added
u
sage of Struc
t
ur
e
Parser to cluster_e
x
pansion
.
cp
p
commit
|
commitdiff
|
tree
2008-05-27
ri
e
ger
a
d
ded S
t
ruct
u
r
e
P
ar
s
er to get Structu
r
e energe
t
ics fro
m
.
.
.
commit
|
commitdiff
|
tree
2008-05-27
riege
r
implemen
t
ation of getEnerg
y
()
commit
|
commitdiff
|
tree
2008-05-27
r
i
eger
delet
e
d SymmetryPa
r
ser
.
Pa
r
sing is
done in
L
att
i
cePar
s
er
.
.
.
commit
|
commitdiff
|
tree
2008-05-26
Mich
a
el Rieger
added Directio
n
.
h
commit
|
commitdiff
|
tree
2008-05-26
Michael
R
i
eger
ad
d
ed S
y
m
metryOper
a
tion
.
h
commit
|
commitdiff
|
tree
2008-05-26
Michae
l
Rieg
e
r
f
ixed
a
ll e
r
ro
r
s with d
a
niel
commit
|
commitdiff
|
tree
2008-05-26
Mich
a
el R
i
e
ger
Merge commi
t
'origin/dev_work' int
o
dev_h
o
me
commit
|
commitdiff
|
tree
2008-05-23
r
i
e
g
e
r
commen
t
editing in
s
tructur
e
.
h
commit
|
commitdiff
|
tree
2008-05-23
ri
e
ger
ad
d
ed vector for on-site-en
e
rgies to stru
c
tu
r
e
.
h
commit
|
commitdiff
|
tree
2008-05-23
ri
e
ger
add
e
d Energ
e
tics
s
e
cti
o
n to strut
u
re
.
ini file
commit
|
commitdiff
|
tree
2008-05-23
r
ieger
outlined getE
n
e
rgy() impl
e
mentation as comment
commit
|
commitdiff
|
tree
2008-05-23
rieger
impl
e
mentation of g
e
t
Ene
r
gy()
commit
|
commitdiff
|
tree
2008-05-23
r
i
eger
added Struc
t
ur
e
.
cpp
commit
|
commitdiff
|
tree
2008-05-23
rieger
added
declarat
i
on of function getEnergy()
commit
|
commitdiff
|
tree
2008-05-23
rieger
re
m
oved
getEnergy() function
.
.
.
it's a
feature of st
r
ucture
.
.
.
commit
|
commitdiff
|
tree
2008-05-22
rieger
co
m
p
i
ling attempt
commit
|
commitdiff
|
tree
2008-05-22
rieger
a
d
ded usage example for new cla
s
s Str
u
c
t
u
res
.
h
commit
|
commitdiff
|
tree
2008-05-22
rieger
added contruc
t
or for struc
t
ure
obj
e
ct
commit
|
commitdiff
|
tree
2008-05-22
rieger
a
dded Structure
.
h fi
l
e for Structure data structure
commit
|
commitdiff
|
tree
2008-05-21
Mich
a
el Ri
e
g
er
delete
d
comment line :)
commit
|
commitdiff
|
tree
2008-05-21
Mic
h
ael Rieger
M
e
r
ge commit
'
o
rig
i
n
/dev_work' in
t
o d
e
v_home
commit
|
commitdiff
|
tree
2008-05-21
Michael Rieger
added commen
t
line in LatticePars
e
r
.
cpp
commit
|
commitdiff
|
tree
2008-05-21
riege
r
imp
l
e
me
n
ted a fris
t
try to i
n
clude symmetry into interaction
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
a
d
ded symm
e
t
r
y
p
a
rsing sectio
n
to LatticePa
r
ser
.
cpp
commit
|
commitdiff
|
tree
2008-05-21
rieger
added "Symmet
r
yOpe
r
ations s
y
mmetry" to
L
attice
.
h, lattice
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
deleted Sym
m
etryParser
i
ncluding in cluster_expansion
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieg
e
r
changed symmetry section name to [Sym
m
etry
]
.
.
.
extending
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
trie
d
Symm
e
try
.
h implementatio
n
similar to In
t
er
a
ctions
.
h
commit
|
commitdiff
|
tree
2008-05-21
rieger
changed interaction
vec
t
or
n
o
rmalization to cel
l
s
i
ze
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
chang
e
d
val
u
e chec
k
ing for
i
nteraction
param
e
ters
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
changed usage of SizeX, SizeY
a
s
unit cell descriptors
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieg
e
r
Mer
g
e
com
m
it 'origin/d
e
v_work_dani' into dev_work
commit
|
commitdiff
|
tree
2008-05-21
r
i
eger
sta
r
t of ad
d
ing symmetry par
s
ing to L
a
tti
c
e
P
a
r
ser
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
ri
e
ger
switched executable
f
lag in cluster_e
x
p
a
nsion
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
rieger
impl
e
mentation of function checkInteractions
commit
|
commitdiff
|
tree
2008-05-14
rieger
moved check
I
nterac
t
ions from InteractionsParse
r
to
.
.
.
commit
|
commitdiff
|
tree
2008-05-14
Michael Rieg
e
r
deleted additional tabs
commit
|
commitdiff
|
tree
2008-05-13
riege
r
added ch
e
ck_intera
t
ions routine
to
InteractionsParser
.
cpp
commit
|
commitdiff
|
tree
2008-05-13
rieger
n
o
c
hange
s
commit
|
commitdiff
|
tree
2008-05-09
rieger
a
dd
e
d files o
f
e
x
perime
n
tal
s
ymme
t
ry impl
e
menta
t
ion
commit
|
commitdiff
|
tree
2008-05-09
rieger
a
d
d
ed s
o
me tryout
t
o imple
m
ent s
y
mme
t
r
y
commit
|
commitdiff
|
tree
2008-05-07
rieger
fix
e
d some syntax
commit
|
commitdiff
|
tree
2008-05-07
r
i
eger
edited output routine for direct
i
ons
commit
|
commitdiff
|
tree
2008-05-07
rie
g
er
changed interactions ini, to check fo
r
proper tr
e
atm
e
nt
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rie
g
er
a
d
ded some varia
b
l
e
ou
t
put f
o
r d
e
bu
g
g
i
ng
commit
|
commitdiff
|
tree
2008-05-07
rie
g
er
put incrementin
g
and resetting of resi
z
e_f
a
cto
r
and
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
added strdup dup
l
icat
i
on o
f
k->pItem, using this
a
s
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
r
i
eger
sever
a
l attempts to get
p
o
i
nters and dereferenci
n
g
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
n
o
compilation
errors for this vers
i
o
n
commit
|
commitdiff
|
tree
2008-05-06
rieger
next try u
s
ing
i
strin
g
s
t
r
e
am obje
c
t
commit
|
commitdiff
|
tree
2008-05-06
rieger
everal attempts to get t
y
p ma
t
c
h
ing righ
t
with all
.
.
.
commit
|
commitdiff
|
tree
2008-05-05
rieger
d
e
le
t
e
d "" in
i
n
t
eraction
s
name
commit
|
commitdiff
|
tree
2008-04-30
rieger
added contro
l
output of
v
ariable total_
i
nteractions
.
.
.
commit
|
commitdiff
|
tree
2008-04-30
rieger
cha
n
ged symmetrie encoding i
n
structure
.
i
n
i
commit
|
commitdiff
|
tree
2008-04-30
rieger
edited rea
d
_ini_i
n
teract
i
on
s
, a
d
ded some contr
o
l
o
utput
commit
|
commitdiff
|
tree
2008-04-30
Michael Rieger
a
d
ded contructor loop for
d
irections
a
r
ray as an at
t
em
p
t
.
.
.
commit
|
commitdiff
|
tree
2008-04-29
ri
e
ger
som
e
t
e
s
ts for c
o
r
rect name assignm
e
n
t
- not success
f
ul
.
.
.
commit
|
commitdiff
|
tree
2008-04-29
rieger
reading
r
o
uti
n
e for interactions
.
ini
commit
|
commitdiff
|
tree
2008-04-29
riege
r
add
e
d enums for i
n
ter
a
ctions par
a
meters to inte
r
actions
.
.
.
commit
|
commitdiff
|
tree
2008-04-24
rieger
adde
d
intera
c
tions
.
ini file t
o
be t
r
a
cke
d
as well
commit
|
commitdiff
|
tree
2008-04-24
rieger
try to implement proper
d
ata
str
u
cture for int
e
ractions
.
.
.
commit
|
commitdiff
|
tree
2008-04-21
r
ieger
ad
d
ed e
x
planations in
.
i
n
i f
i
le
commit
|
commitdiff
|
tree
2008-04-18
r
ieger
added includes for prop
e
r compiling under linu
x
commit
|
commitdiff
|
tree
2008-04-17
M
i
c
hael Rieger
cha
n
g
ed CObr_pos in
d
ex to index
s
hifted f
o
r
m
f
or ge
t
ting
.
.
.
commit
|
commitdiff
|
tree
2008-04-17
Mich
a
el Ri
e
ger
edited fill
i
n
g
ro
u
tine to check for cause of er
r
or
commit
|
commitdiff
|
tree
2008-04-16
Mi
c
hael Rieger
final fo
r
m
at d
e
finition of structure
.
ini file
commit
|
commitdiff
|
tree
2008-04-11
Michae
l
Rieger
ch
a
nged in
p
ut i
n
i
to che
c
k if getti
n
g multiple
v
alues
.
.
.
commit
|
commitdiff
|
tree
2008-04-11
Michael
R
ieger
modified input
.
ini
commit
|
commitdiff
|
tree
2008-04-10
Michael Rieger
adde
d
lattice initialization
commit
|
commitdiff
|
tree
2008-04-10
Mi
c
hael Rieger
a
dded comparing key
s
of inpu
t
file to string keywords
.
.
.
commit
|
commitdiff
|
tree
2008-04-09
Michael Rieger
edited outp
u
t
r
outine and deleted tmp di
r
ectory
to
.
.
.
commit
|
commitdiff
|
tree
2008-04-09
Michael Rieger
worki
n
g
i
n inpu
t
reading rou
t
ine
commit
|
commitdiff
|
tree
2008-04-08
M
ic
h
ael Rieger
ad
d
ed
o
uput routine for all sections in
.
ini
f
ile
commit
|
commitdiff
|
tree
2008-04-07
Michael Rieger
added
u
s
ing Blitz+
+
l
ibrary
commit
|
commitdiff
|
tree
2008-04-05
M
i
chael Rieg
e
r
add
e
d "
t
o do" t
o
read_ini subroutine
commit
|
commitdiff
|
tree
2008-04-05
M
ichael Rieger
edit
e
d
input
.
ini file
,
giving
first [ce
l
l] se
c
tion
.
.
.
commit
|
commitdiff
|
tree
2008-04-05
Michael Rieger
added S
i
m
pl
e
I
n
i files
commit
|
commitdiff
|
tree
2008-04-05
Michael Rie
g
e
r
a
dded
input
.
ini file
commit
|
commitdiff
|
tree
2008-04-05
Michael Rieger
added subroutin
e
for input
fil
e
reading
commit
|
commitdiff
|
tree
2008-04-05
Mi
c
hael Rieger
added Debug
di
r
ectory to
.
giti
g
n
or
e
,
added
.
gi
t
ig
n
ore
commit
|
commitdiff
|
tree
2008-04-05
Michael Ri
e
ger
ad
d
ed e
c
l
ips
e
c
o
nfiguration fil
e
s
commit
|
commitdiff
|
tree
2008-04-05
M
i
chael Rieger
initial che
c
k in fo
r
cluster expansi
o
n project for
.
.
.
commit
|
commitdiff
|
tree