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mrdna
Commits
845b516c
Commit
845b516c
authored
6 years ago
by
cmaffeo2
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Moved null.dx into 'potentials' directory
parent
00443f9d
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mrdna/model/arbdmodel.py
+4
-3
4 additions, 3 deletions
mrdna/model/arbdmodel.py
with
4 additions
and
3 deletions
mrdna/model/arbdmodel.py
+
4
−
3
View file @
845b516c
...
@@ -733,7 +733,7 @@ class ArbdModel(PdbModel):
...
@@ -733,7 +733,7 @@ class ArbdModel(PdbModel):
def
writeArbdFiles
(
self
,
prefix
,
numSteps
=
100000000
,
outputPeriod
=
10000
):
def
writeArbdFiles
(
self
,
prefix
,
numSteps
=
100000000
,
outputPeriod
=
10000
):
## TODO: save and reference directories and prefixes using member data
## TODO: save and reference directories and prefixes using member data
d
=
"
potentials
"
d
=
self
.
potential_directory
=
"
potentials
"
if
not
os
.
path
.
exists
(
d
):
if
not
os
.
path
.
exists
(
d
):
os
.
makedirs
(
d
)
os
.
makedirs
(
d
)
self
.
_bond_filename
=
"
%s/%s.bonds.txt
"
%
(
d
,
prefix
)
self
.
_bond_filename
=
"
%s/%s.bonds.txt
"
%
(
d
,
prefix
)
...
@@ -834,7 +834,7 @@ diffusion {diffusivity}
...
@@ -834,7 +834,7 @@ diffusion {diffusivity}
fh
.
write
(
"
gridFileScale {}
\n
"
.
format
(
gridFileScale
))
fh
.
write
(
"
gridFileScale {}
\n
"
.
format
(
gridFileScale
))
else
:
else
:
fh
.
write
(
"
gridFile null.dx
\n
"
)
fh
.
write
(
"
gridFile
{}/
null.dx
\n
"
.
format
(
self
.
potential_directory
)
)
## Write coordinates and interactions
## Write coordinates and interactions
fh
.
write
(
"""
fh
.
write
(
"""
...
@@ -876,7 +876,8 @@ tabulatedPotential 1
...
@@ -876,7 +876,8 @@ tabulatedPotential 1
write_null_dx
=
False
write_null_dx
=
False
for
pt
,
num
in
self
.
getParticleTypesAndCounts
():
for
pt
,
num
in
self
.
getParticleTypesAndCounts
():
if
"
grid
"
not
in
pt
.
__dict__
:
if
"
grid
"
not
in
pt
.
__dict__
:
with
open
(
"
null.dx
"
,
'
w
'
)
as
fh
:
gridfile
=
"
{}/null.dx
"
.
format
(
self
.
potential_directory
)
with
open
(
gridfile
,
'
w
'
)
as
fh
:
fh
.
write
(
"""
object 1 class gridpositions counts 2 2 2
fh
.
write
(
"""
object 1 class gridpositions counts 2 2 2
origin {originX} {originY} {originZ}
origin {originX} {originY} {originZ}
delta {dimX} 0.000000 0.000000
delta {dimX} 0.000000 0.000000
...
...
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