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Added a new analysis program header instead of the one generated in src/tools by...
2004-01-26
linda
h
l
Adde
d
a new analysis program
header
instead of
the
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
R
e
dhat now uses rpmbu
i
ld instead of rpm t
o
b
u
ild p
a
c
k
a
g
e
s
.
commit
|
commitdiff
|
tree
2004-01-26
li
n
da
h
l
Typo in
v
ersion
n
umber
;
s
hould be 3
.
2 instead of 3
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
l
indahl
Removed
the header
created by the script
.
T
h
er
e
is
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
Removed manpag
e
f
o
r
obsolete progra
m
(p
a
rt of mdrun
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
l
i
ndahl
Added the analysis library to the
rp
m
package d
e
scriptions
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Changed in
d
e
x
.
htm
l
to
online
.
htm
l
to avoid updati
n
g
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
li
n
dahl
Added
s
witch descri
p
tion, an
d
l
-
bfgs
commit
|
commitdiff
|
tree
2004-01-25
l
indahl
U
p
d
ated documentation stuff for release 3
.
2
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Updated htm
l
m
anu
a
l pages for 3
.
2
commit
|
commitdiff
|
tree
2004-01-25
lindahl
U
p
dated pro
g
ra
m
li
s
t
commit
|
commitdiff
|
tree
2004-01-25
l
indahl
Moved the real code of analysis p
r
ograms to gmx_*
and
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Remov
i
ng scripts, introd
u
c
i
ng wr
a
pper b
i
naries ins
t
ead
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Removed script
s
to
i
n
troduce
w
rapper bina
r
ie
s
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Removin
g
script
s
to introduce
w
rappe
r
binaries instead
.
commit
|
commitdiff
|
tree
2004-01-25
l
i
n
dahl
Remov
i
ng
s
cri
p
ts and int
r
o
ducing
wra
p
per
b
i
n
ari
e
s instead
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Worked
a
round the Intel com
p
iler being identified
a
s
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Removed inlining o
f
f
unctions
t
hat
r
efer
other functions
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
li
n
d
a
hl
Removed inl
i
n
i
ng of
random
functions
.
The Inte
l
compiler
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
li
n
d
a
hl
Added c
o
nditional inclusion o
f
config
.
h
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Ch
a
nged C++ c
o
m
ments to C-
s
t
y
le
commit
|
commitdiff
|
tree
2004-01-25
lindahl
F
i
x
ed
p
roblem
on AI
X
- even the innerl
o
op
building
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
l
i
nd
a
hl
Fixed compiler warning due to const ch
a
r argume
n
t p
o
inter
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Added check
t
o make
sure shi
f
t/swi
t
ch is not used with
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lin
d
ah
l
Fixed
p
o
ssibl
e
divisio
n
by zero when
d
ebu
g
g
i
ng Buckingham
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Remov
e
d D
a
v
i
d
'
s extra
i
nc
l
usion o
f
config
.
h
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Fixed
t
he problem with Bu
c
kingh
a
m tables
.
For
some
.
.
.
commit
|
commitdiff
|
tree
2004-01-23
lindahl
F
i
xed
i
nclus
i
on of conf
i
g
.
h
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fixed t
h
e config
.
h inclusion
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Ad
d
ed
conditional inc
l
usion of config
.
h to sour
c
e files
commit
|
commitdiff
|
tree
2004-01-23
li
n
dahl
F
i
x
ed conditional inc
l
usion
of config
.
h
in source f
i
les
commit
|
commitdiff
|
tree
2004-01-23
li
n
d
ahl
Added conditional inclusion of config
.
h t
o
source fil
e
s
.
commit
|
commitdiff
|
tree
2004-01-22
lindahl
Updat
e
d a comme
n
t
,
and changed the random
n
umber
g
ener
a
tor
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
li
n
dahl
Mo
d
ified the gauss
i
an table ran
d
o
m numbers t
o
make
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lin
d
a
h
l
Added Micha
e
l Shirts long
-
ran
g
e dispers
i
o
n
a
nd repulsion
.
.
.
commit
|
commitdiff
|
tree
2004-01-20
li
n
dahl
U
p
d
ated
v
ersion
t
o
3
.
2
.
0
.
commit
|
commitdiff
|
tree
2004-01-05
lin
d
ahl
Added
check fo
r
libxm
l
2 to configure script
.
commit
|
commitdiff
|
tree
2003-12-07
lindahl
Fi
x
ed up the Makefile for the scripts
.
Now it
w
o
r
ks
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
li
n
dahl
F
ixed e
r
ror in
Makefi
l
e that caused the scripts no
t
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
l
i
nd
a
hl
Had to move
all wrapper script
s
fo
r
the analysis programs
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
l
i
ndahl
D
o
n
t
remove generate
d
axp_asm
.
S sin
c
e n
o
n
-
ca
s
e-sensitive
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
l
i
ndahl
Removed old line th
a
t manually copied scripts to bindir
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
We cant require a
f
ully working per
l
installation for
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Removed g
m
x-
a
na
p
erl s
c
ri
p
t fro
m
bui
l
d commands
.
We
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
l
i
n
d
a
h
l
disco
.
h was
not listed as a
s
ource fo
r
disco
commit
|
commitdiff
|
tree
2003-12-05
lind
a
hl
Fixed more distcheck err
o
rs
commit
|
commitdiff
|
tree
2003-12-05
lin
d
ahl
Fixed makefile problems that cau
s
ed make distche
c
k
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
li
n
d
a
h
l
Fi
x
ed
printf f
o
rmat e
r
ror
commit
|
commitdiff
|
tree
2003-12-05
lin
d
ahl
Commented
o
ut rtp2xml sources since it is not
p
art
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
li
n
dahl
Removed rtp2xml as a
default
p
rogram for 3
.
2
.
0
commit
|
commitdiff
|
tree
2003-11-27
l
indahl
Update
d
dihedral
ge
n
eration to read
options
from rtp
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
We
have a better CG in minimiz
e
.
c now
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
ndahl
Fixed warnings for
a
utomake-1
.
7
commit
|
commitdiff
|
tree
2003-11-27
lin
d
a
hl
M
odifie
d
rtp fi
l
e
s
to
s
peci
f
y w
h
ether 1,4 interactions
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Added
s
upport for L-BFG
S
mi
n
imization
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fi
x
ed
warnin
g
s ab
o
ut
const c
h
ar and using
uninitialized
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
C
h
ang
e
d a variable
t
o
d
ouble -
p
robabl
y
doesnt
af
f
ect
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Added support for
L-BFGS
m
inim
i
zation
.
commit
|
commitdiff
|
tree
2003-11-27
lindah
l
Fi
x
ed warnings about
const char
commit
|
commitdiff
|
tree
2003-11-27
lin
d
ah
l
F
ixed accuracy bug in double
p
reci
s
i
o
n
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fixed XDR de
t
ect
i
on warning
.
commit
|
commitdiff
|
tree
2003-11-27
lind
a
hl
U
pd
a
ted for
a
utomake 1
.
7 and fixe
d
XDR detec
t
ion
warning
commit
|
commitdiff
|
tree
2003-11-27
lin
d
ahl
Upda
t
ed c
o
nfiguration files from ftp
.
g
n
u
.
org
commit
|
commitdiff
|
tree
2003-11-18
l
i
ndah
l
Fixed
c
ompiler
warnings
.
commit
|
commitdiff
|
tree
2003-11-18
lindahl
Changed t
o
beta vers
i
on
i
n
g
commit
|
commitdiff
|
tree
2002-11-09
l
i
ndahl
Dihedral
restraint
r
outines
.
commit
|
commitdiff
|
tree
2002-11-08
lin
d
ahl
Added heade
r
s for dihe
d
ral res
t
raint rou
t
ines
.
commit
|
commitdiff
|
tree
2002-11-06
lind
a
hl
Partial
commit
o
f the project to r
e
move all static
.
.
.
commit
|
commitdiff
|
tree
2002-11-05
lindahl
Removed dep
r
ecated/unu
s
e
d
f
iles
.
commit
|
commitdiff
|
tree
2002-11-05
l
indahl
Removed de
p
rec
a
t
ed files
.
commit
|
commitdiff
|
tree
2002-11-01
lindahl
Removed
b
y mistake
commit
|
commitdiff
|
tree
2002-10-31
lindahl
Remov
e
d genalg
.
h by mis
t
ake
commit
|
commitdiff
|
tree
2002-10-31
li
n
dahl
Removed genalg
.
c
by mist
a
ke
commit
|
commitdiff
|
tree
2002-10-28
lind
a
hl
Removed deprecated
f
il
e
s
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed unuse
d
Poiss
i
on stuff
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ah
l
Removed dep
r
e
c
a
t
ed files
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ahl
Removed de
p
recated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed dep
r
ecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Remov
e
d de
p
recated
file
s
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ah
l
Removed deprecated
f
i
les
.
commit
|
commitdiff
|
tree
2002-10-28
li
n
dahl
Remov
e
d dep
r
ecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Re
m
oved
deprecated fil
e
s
.
commit
|
commitdiff
|
tree
2002-10-28
l
i
n
d
a
hl
Depre
c
ated func
t
ions remo
v
ed
commit
|
commitdiff
|
tree
2002-10-07
lindahl
C
hanged the ang
l
e of
f
lexibl
e
SPC
a
nd
S
PC/E to be exactly
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
l
indahl
Adde
d
dvec -
t
his is an rvec which is always doub
l
e
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
lind
a
hl
Fixed a
s
tup
i
d bug
in
inl3130 that I in
t
r
o
d
u
ced
i
n
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
lindahl
Remo
v
ed stup
i
d asm debug co
d
e from e
w
a
ld_util
.
c
commit
|
commitdiff
|
tree
2002-09-24
l
indahl
Remove
d
a
d
ebug mes
s
age from
e
w
ald_util
.
c
commit
|
commitdiff
|
tree
2002-09-20
lindahl
Remove
d
unused optimizations in m
k
inl
.
commit
|
commitdiff
|
tree
2002-09-12
lindahl
Fixed a bug
in inl
1
130 th
a
t I intr
o
duced
w
hen f
i
x
i
ng
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
lindah
l
Fix
e
d a bug affecti
n
g
the energy (not f
o
rces) for odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
linda
h
l
Updated
gcc compiler and fla
g
de
t
e
c
t
ion
o
n
OS X
commit
|
commitdiff
|
tree
2002-08-01
lindahl
Impr
o
ved the p
e
rformance
on Po
w
e
rpc by t
w
e
a
king the
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lind
a
h
l
Mo
d
ifi
e
d
b
ond
n
ames
i
n ARGN
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Increased t
h
e extr
a
table
d
i
s
tance from 0
.
6 to 1
.
2
commit
|
commitdiff
|
tree
2002-06-25
lindahl
I
ncreased extra table distance from
0
.
6 to 1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
l
indahl
F
i
x
e
d
a bu
g
in
the
pdb
-
writ
i
ng co
d
e
.
commit
|
commitdiff
|
tree
2002-06-13
l
indahl
Added constraints section
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Added d
u
mmy2 pa
r
amet
e
rs generation routine
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Removed no
n
-work
i
ng and n
o
n-us
e
d dummy2 pa
r
ameter routi
n
e
.
commit
|
commitdiff
|
tree
next