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TooBBA
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Stelios Karozis
TooBBA
Commits
87b2b8d9
Commit
87b2b8d9
authored
Nov 04, 2020
by
Stelios Karozis
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add to order and rdf function
to replace none with 0 value
parent
963b1440
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CHANGELOG
CHANGELOG
+1
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main.py
main.py
+5
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CHANGELOG
View file @
87b2b8d9
...
...
@@ -11,7 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- add OrderedDict() function to keep input ordered independent to Python version
### Changed
-
Non
e
-
Add check of length to order and rdf function to replace none with 0 valu
e
### Removed
- None
...
...
main.py
View file @
87b2b8d9
...
...
@@ -301,6 +301,9 @@ for i in GROUPS.keys():
cnt2
=
cnt2
+
1
peaks
=
tbgmx
.
rdf_peaks
(
TRR
=
TRAJ
,
TPR
=
TPR
,
IND
=
fl
,
ST
=
time_index
[
ST_FR
],
EN
=-
1
,
fld
=
'./'
+
uniq_id
[
iidd
][
'system'
],
arg1
=
cnt1
,
arg2
=
cnt2
,
dist_pk
=
20
)
rdf_nm
=
mol1
+
'-'
+
mol2
+
'_rdf_'
+
uniq_id
[
iidd
][
'fld'
]
if
len
(
peaks
)
==
0
:
peaks
.
append
(
0
)
rdf_dict
[
iidd
][
rdf_nm
]
=
peaks
sv_data
=
rdf_dict
mrg_data
[
i
][
j
]
=
[
rdf_dict
,[]]
...
...
@@ -326,6 +329,8 @@ for i in GROUPS.keys():
yy
=
tmp
tmp
=
yy
order_nm
=
mol
+
'_order_'
+
uniq_id
[
iidd
][
'fld'
]
if
len
(
yy
)
==
0
:
yy
.
append
(
0
)
order_dict
[
iidd
][
order_nm
]
=
yy
sv_data
=
order_dict
mrg_data
[
i
][
j
]
=
[
order_dict
,[]]
...
...
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