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added Energetics section to struture.ini file
2008-05-23
rieger
add
e
d Energ
e
tics secti
o
n
t
o
struture
.
ini f
i
l
e
commit
|
commitdiff
|
tree
2008-05-23
rieger
outlined getEnergy() impl
e
mentation as comment
commit
|
commitdiff
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tree
2008-05-23
ri
e
ge
r
im
p
l
e
me
n
tation of getEne
r
gy()
commit
|
commitdiff
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tree
2008-05-23
rieger
added Str
u
ctu
r
e
.
cpp
commit
|
commitdiff
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tree
2008-05-23
rieger
added decla
r
ation of fu
n
c
t
ion ge
t
Energy()
commit
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commitdiff
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tree
2008-05-23
rieger
r
emo
v
ed getEnergy() function
.
.
.
it's a feature of
struct
u
re
.
.
.
commit
|
commitdiff
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tree
2008-05-22
rieger
comp
i
l
i
n
g
attem
p
t
commit
|
commitdiff
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tree
2008-05-22
rieger
ad
d
e
d usage examp
l
e for new
cl
a
ss St
r
u
ctures
.
h
commit
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commitdiff
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tree
2008-05-22
r
i
eger
added cont
r
ucto
r
for structure object
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commitdiff
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tree
2008-05-22
rieger
a
d
ded Structure
.
h file
f
or
S
t
ructure
d
ata structure
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commitdiff
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tree
2008-05-21
rieger
implemented a fris
t
try to
include sy
m
met
r
y into interaction
.
.
.
commit
|
commitdiff
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tree
2008-05-21
r
i
eger
add
e
d symmetr
y
parsing section to LatticeParser
.
cpp
commit
|
commitdiff
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tree
2008-05-21
rieger
added "SymmetryO
p
erations
symmetry" to Lat
t
i
c
e
.
h,
lattice
.
.
.
commit
|
commitdiff
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tree
2008-05-21
rieger
delete
d
Symmetry
P
a
r
s
er includ
i
ng
in c
l
u
st
e
r
_
expa
n
s
ion
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
c
hanged symmetry section name to [Symmetry
]
.
.
.
extending
.
.
.
commit
|
commitdiff
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tree
2008-05-21
rieger
tried Symmetry
.
h
implementation si
m
ilar to
I
nteractions
.
h
commit
|
commitdiff
|
tree
2008-05-21
rieger
cha
n
ged
interacti
o
n vecto
r
normalization to cell s
i
ze
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieger
c
hanged value checking
for interaction par
a
meters
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
chang
e
d
usage of Siz
e
X,
Size
Y
as unit c
e
ll descriptors
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieger
Merge
commit 'origin/dev_work_dani' into dev_work
commit
|
commitdiff
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tree
2008-05-21
r
i
e
g
er
start
of adding symmetry
parsi
n
g to Lattic
e
Parser
.
c
pp
commit
|
commitdiff
|
tree
2008-05-16
r
ieger
swit
c
hed exec
u
table fla
g
in clus
t
er
_
exp
a
nsion
.
c
p
p
commit
|
commitdiff
|
tree
2008-05-16
rieger
implementa
t
ion of
function checkInterac
t
ions
commit
|
commitdiff
|
tree
2008-05-14
ri
e
ger
moved checkInteracti
o
ns from Inte
r
actions
P
arser t
o
.
.
.
commit
|
commitdiff
|
tree
2008-05-13
rieger
add
e
d check_inter
a
tions routine to InteractionsPa
r
ser
.
cpp
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|
commitdiff
|
tree
2008-05-13
rieger
no changes
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|
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|
tree
2008-05-09
rieger
a
d
ded
f
iles of experimental symmetry i
m
plementation
commit
|
commitdiff
|
tree
2008-05-09
rieger
ad
d
ed s
o
me tryout to
i
mp
l
ement
symmetry
commit
|
commitdiff
|
tree
2008-05-07
rieger
f
i
xed
s
o
me sy
n
t
ax
commit
|
commitdiff
|
tree
2008-05-07
riege
r
e
d
i
t
ed out
p
ut routine for direct
i
o
n
s
commit
|
commitdiff
|
tree
2008-05-07
rie
g
e
r
changed inter
a
c
t
ions ini
,
t
o
check for prope
r
treatment
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
a
d
d
ed som
e
v
ariable outpu
t
for debugging
commit
|
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tree
2008-05-07
rieger
put incrementing and re
s
etting of r
e
size_factor and
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
ri
e
ger
a
d
d
ed strdup d
u
plicatio
n
o
f k
-
>
pIte
m
,
using this as
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
several attempts
t
o
g
et pointers an
d
d
ereferencing
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
no compi
l
ation errors f
o
r
t
h
is version
commit
|
commitdiff
|
tree
2008-05-06
r
ieger
n
e
xt
t
ry
u
s
i
ng istringstrea
m
object
commit
|
commitdiff
|
tree
2008-05-06
rieger
ev
e
ral attempts to get
t
yp match
i
n
g right with all
.
.
.
commit
|
commitdiff
|
tree
2008-05-05
rieg
e
r
deleted ""
in i
n
t
er
a
ctions
n
a
m
e
commit
|
commitdiff
|
tree
2008-04-30
rie
g
er
added control
output of variable total
_
interactio
n
s
.
.
.
commit
|
commitdiff
|
tree
2008-04-30
rieger
changed symmetrie en
c
o
d
ing in str
u
cture
.
i
n
i
commit
|
commitdiff
|
tree
2008-04-30
r
ieger
e
dited read_ini_inter
a
ctio
n
s, added
s
ome
c
ontrol outp
u
t
commit
|
commitdiff
|
tree
2008-04-29
r
ieger
s
o
me tes
t
s for co
r
rect na
m
e assig
n
men
t
-
not successful
.
.
.
commit
|
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|
tree
2008-04-29
rieger
rea
d
ing
r
o
utine for interactions
.
ini
commit
|
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|
tree
2008-04-29
rieger
add
e
d
enum
s
f
or interact
i
ons para
m
eters to in
t
eract
i
ons
.
.
.
commit
|
commitdiff
|
tree
2008-04-24
rieg
e
r
added interactions
.
ini fil
e
to be tr
a
cked as well
commit
|
commitdiff
|
tree
2008-04-24
r
i
e
ge
r
try
t
o
implem
e
nt pro
p
er da
t
a
structure for interactions
.
.
.
commit
|
commitdiff
|
tree
2008-04-21
rieger
a
d
ded
e
xpl
a
natio
n
s
in
.
ini
f
il
e
commit
|
commitdiff
|
tree
2008-04-18
rieger
ad
d
ed includes for proper
c
om
p
i
l
ing u
n
der linu
x
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|
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|
tree