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mrdna
Commits
97a41dd1
Commit
97a41dd1
authored
5 months ago
by
pinyili2
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a
parent
bdb1629e
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3 changed files
mrdna/model/CanonicalNucleotideAtoms.py
+6
-2
6 additions, 2 deletions
mrdna/model/CanonicalNucleotideAtoms.py
mrdna/model/arbdmodel.py
+1
-1
1 addition, 1 deletion
mrdna/model/arbdmodel.py
mrdna/model/nbPot.py
+4
-2
4 additions, 2 deletions
mrdna/model/nbPot.py
with
11 additions
and
5 deletions
mrdna/model/CanonicalNucleotideAtoms.py
+
6
−
2
View file @
97a41dd1
import
json
import
json
import
numpy
as
np
import
numpy
as
np
import
copy
import
copy
from
arbdmodel.coords
import
rotationAboutAxis
try
:
from
arbdmodel
import
Group
,
PointParticle
,
ParticleType
from
arbdmodel.coords
import
rotationAboutAxis
from
arbdmodel
import
Group
,
PointParticle
,
ParticleType
except
:
from
..marbdmodel.coords
import
rotationAboutAxis
from
..marbdmodel
import
Group
,
PointParticle
,
ParticleType
from
..
import
get_resource_path
from
..
import
get_resource_path
seqComplement
=
dict
(
A
=
'
T
'
,
G
=
'
C
'
)
seqComplement
=
dict
(
A
=
'
T
'
,
G
=
'
C
'
)
...
...
This diff is collapsed.
Click to expand it.
mrdna/model/arbdmodel.py
+
1
−
1
View file @
97a41dd1
from
..arbdmodel
import
*
from
..
m
arbdmodel
import
*
from
sys
import
stderr
from
sys
import
stderr
stderr
.
write
(
"
WARNING: the module
'
mrdna.model.arbdmodel
'
has been deprecated. Please change your scripts to use
'
mrdna.arbdmodel
'
\n
"
)
stderr
.
write
(
"
WARNING: the module
'
mrdna.model.arbdmodel
'
has been deprecated. Please change your scripts to use
'
mrdna.arbdmodel
'
\n
"
)
...
...
This diff is collapsed.
Click to expand it.
mrdna/model/nbPot.py
+
4
−
2
View file @
97a41dd1
...
@@ -2,8 +2,10 @@ import numpy as np
...
@@ -2,8 +2,10 @@ import numpy as np
import
scipy.optimize
as
opt
import
scipy.optimize
as
opt
from
scipy.interpolate
import
interp1d
from
scipy.interpolate
import
interp1d
from
scipy.signal
import
savgol_filter
as
savgol
from
scipy.signal
import
savgol_filter
as
savgol
try
:
from
arbdmodel.interactions
import
NonbondedScheme
from
arbdmodel.interactions
import
NonbondedScheme
except
:
from
..marbdmodel.interactions
import
NonbondedScheme
from
..
import
get_resource_path
from
..
import
get_resource_path
from
..config
import
CACHE_DIR
from
..config
import
CACHE_DIR
...
...
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