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Mustafa Tekpinar
PRESCOTT
Commits
c22a700a
Commit
c22a700a
authored
Dec 04, 2023
by
Mustafa Tekpinar
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Default CV cutoff was set to 8.0 Angstroms
parent
ad6a987f
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3 additions
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3 deletions
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-3
default.conf
prescott/default.conf
+1
-1
escott.py
prescott/escott.py
+2
-2
No files found.
prescott/default.conf
View file @
c22a700a
...
@@ -53,7 +53,7 @@ accessType chain change this parameter with -d option of JET. See usage of
...
@@ -53,7 +53,7 @@ accessType chain change this parameter with -d option of JET. See usage of
*****************************************
*****************************************
>
CV
>
CV
max_dist
6
.
0
max
distance
max_dist
8
.
0
max
distance
*****************************************
*****************************************
>
Interface
>
Interface
cutoff
0
minimum
percentage
accessible
surface
variation
of
an
interface
residu
cutoff
0
minimum
percentage
accessible
surface
variation
of
an
interface
residu
...
...
prescott/escott.py
View file @
c22a700a
...
@@ -157,7 +157,7 @@ def editDefaultConfChangeCVRC(CVRc):
...
@@ -157,7 +157,7 @@ def editDefaultConfChangeCVRC(CVRc):
"""
"""
with
open
(
"default.conf"
,
"r+"
)
as
file
:
with
open
(
"default.conf"
,
"r+"
)
as
file
:
fileContents
=
file
.
read
()
fileContents
=
file
.
read
()
textPattern
=
re
.
compile
(
re
.
escape
(
">CV
\n
max_dist
6
.0"
))
textPattern
=
re
.
compile
(
re
.
escape
(
">CV
\n
max_dist
8
.0"
))
fileContents
=
textPattern
.
sub
(
">CV
\n
max_dist {:.1f}"
.
format
(
CVRc
),
fileContents
)
fileContents
=
textPattern
.
sub
(
">CV
\n
max_dist {:.1f}"
.
format
(
CVRc
),
fileContents
)
file
.
seek
(
0
)
file
.
seek
(
0
)
file
.
truncate
()
file
.
truncate
()
...
@@ -1016,7 +1016,7 @@ def parse_command_line():
...
@@ -1016,7 +1016,7 @@ def parse_command_line():
required
=
False
,
default
=
5
)
required
=
False
,
default
=
5
)
parser
.
add_argument
(
'--cvrc'
,
dest
=
'cvrc'
,
type
=
float
,
\
parser
.
add_argument
(
'--cvrc'
,
dest
=
'cvrc'
,
type
=
float
,
\
help
=
"Cutoff radius for CV (Circular Variance) calculation. Default is
6
.0 Angstrom in default.conf file.)"
,
help
=
"Cutoff radius for CV (Circular Variance) calculation. Default is
8
.0 Angstrom in default.conf file.)"
,
required
=
False
,
default
=
None
)
required
=
False
,
default
=
None
)
# parser.add_argument('--coilbreakerlength', dest='coilbreakerlength', type=int, \
# parser.add_argument('--coilbreakerlength', dest='coilbreakerlength', type=int, \
...
...
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