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Stelios Karozis
TooBBA
Commits
ccb1ccb1
Commit
ccb1ccb1
authored
Jul 31, 2020
by
Stelios Karozis
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parent
9ece9069
Changes
1
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26 additions
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24 deletions
+26
-24
main.py
main.py
+26
-24
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main.py
View file @
ccb1ccb1
...
...
@@ -140,6 +140,7 @@ for i in GROUPS.keys():
#--------------------------------------------------
mrg_data
=
{}
for
i
in
GROUPS
.
keys
():
mrg_data
[
i
]
=
{}
#not COMBINE section
if
i
!=
'COMBINE'
:
if
os
.
path
.
isfile
(
'./'
+
SYSTEM_NAME
+
'/'
+
SYSTEM_NAME
+
'_'
+
i
+
'_ndx.pkl'
):
...
...
@@ -261,14 +262,14 @@ for i in GROUPS.keys():
if
len
(
tmp
)
<
len
(
peaks
):
peaks
=
tmp
tmp
=
peaks
dens_nm
=
mol
+
'_dens
'
dens_nm
=
mol
+
'_dens
_'
+
uniq_id
[
iidd
][
'fld'
]
dens_dict
[
iidd
][
dens_nm
]
=
peaks
sv_data
=
dens_dict
mrg_data
[
j
]
=
[
dens_dict
,[]]
mrg_data
[
i
][
j
]
=
[
dens_dict
,[]]
del
dens_dict
elif
j
==
'density'
and
sv_index
[
i
][
j
][
'status'
]
==
'exist'
:
dens_dict
=
tbf
.
frompickle
(
sv_index
[
i
][
j
][
'name'
])
mrg_data
[
j
]
=
[
dens_dict
,[]]
mrg_data
[
i
][
j
]
=
[
dens_dict
,[]]
del
dens_dict
#--------------------------------------------------
if
j
==
'rdf'
and
sv_index
[
i
][
j
][
'status'
]
==
'not exist'
:
...
...
@@ -284,19 +285,19 @@ for i in GROUPS.keys():
cnt1
=
cnt1
+
1
cnt2
=-
1
for
mol2
in
locals
()[
i
]
.
keys
():
ind
=
tbf
.
search_pattern
(
fl
,
mol2
)
if
ind
==
'not exist'
:
break
#
ind=tbf.search_pattern(fl,mol2)
#
if ind=='not exist':
#
break
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
'
rdf_nm
=
mol1
+
'-'
+
mol2
+
'_rdf
_'
+
uniq_id
[
iidd
][
'fld'
]
rdf_dict
[
iidd
][
rdf_nm
]
=
peaks
sv_data
=
rdf_dict
mrg_data
[
j
]
=
[
rdf_dict
,[]]
mrg_data
[
i
][
j
]
=
[
rdf_dict
,[]]
del
rdf_dict
elif
j
==
'rdf'
and
sv_index
[
i
][
j
][
'status'
]
==
'exist'
:
rdf_dict
=
tbf
.
frompickle
(
sv_index
[
i
][
j
][
'name'
])
mrg_data
[
j
]
=
[
rdf_dict
,[]]
mrg_data
[
i
][
j
]
=
[
rdf_dict
,[]]
del
rdf_dict
#--------------------------------------------------
if
j
==
'order'
and
sv_index
[
i
][
j
][
'status'
]
==
'not exist'
:
...
...
@@ -314,14 +315,14 @@ for i in GROUPS.keys():
if
max
(
tmp
)
>
max
(
yy
):
yy
=
tmp
tmp
=
yy
order_nm
=
mol
+
'_order
'
order_nm
=
mol
+
'_order
_'
+
uniq_id
[
iidd
][
'fld'
]
order_dict
[
iidd
][
order_nm
]
=
yy
sv_data
=
order_dict
mrg_data
[
j
]
=
[
order_dict
,[]]
mrg_data
[
i
][
j
]
=
[
order_dict
,[]]
del
order_dict
elif
j
==
'order'
and
sv_index
[
i
][
j
][
'status'
]
==
'exist'
:
order_dict
=
tbf
.
frompickle
(
sv_index
[
i
][
j
][
'name'
])
mrg_data
[
j
]
=
[
order_dict
,[]]
mrg_data
[
i
][
j
]
=
[
order_dict
,[]]
del
order_dict
#--------------------------------------------------
# Save module
...
...
@@ -380,11 +381,11 @@ for i in GROUPS.keys():
except
TypeError
:
#in case of one frame
tot_avg
[
hsh
]
=
sum
([
avg
[
sub
]])
/
len
([
avg
[
sub
]])
sv_data
=
tot_avg
mrg_data
[
j
[
1
]]
=
[
tot_avg
,[
'Tilt[degrees]'
]]
mrg_data
[
i
][
j
[
1
]]
=
[
tot_avg
,[
'Tilt[degrees]'
]]
del
tot_avg
elif
j
[
1
]
==
'tilt'
and
sv_index
[
i
][
str
(
j
)][
'status'
]
==
'exist'
:
tot_avg
=
tbf
.
frompickle
(
sv_index
[
i
][
str
(
j
)][
'name'
])
mrg_data
[
j
[
1
]]
=
[
tot_avg
,[
'Tilt[degrees]'
]]
mrg_data
[
i
][
j
[
1
]]
=
[
tot_avg
,[
'Tilt[degrees]'
]]
del
tot_avg
#--------------------------------------------------
# Save module
...
...
@@ -407,11 +408,12 @@ tbf.topickle(fl=mrg_data, sv_name='./'+SYSTEM_NAME+'/'+SYSTEM_NAME+'_merge')
print
(
' '
)
print
(
'Merging data of:'
)
print
(
'=============================='
)
for
tp
in
mrg_data
.
keys
():
if
len
(
mrg_data
[
tp
][
1
])
!=
0
:
df
=
pd
.
DataFrame
.
from_dict
(
mrg_data
[
tp
][
0
],
orient
=
'index'
,
columns
=
mrg_data
[
tp
][
1
])
for
grp
in
mrg_data
.
keys
():
for
tp
in
mrg_data
[
grp
]
.
keys
():
if
len
(
mrg_data
[
grp
][
tp
][
1
])
!=
0
:
df
=
pd
.
DataFrame
.
from_dict
(
mrg_data
[
grp
][
tp
][
0
],
orient
=
'index'
,
columns
=
mrg_data
[
grp
][
tp
][
1
])
else
:
df
=
pd
.
DataFrame
.
from_dict
(
mrg_data
[
tp
][
0
],
orient
=
'index'
)
df
=
pd
.
DataFrame
.
from_dict
(
mrg_data
[
grp
]
[
tp
][
0
],
orient
=
'index'
)
try
:
data_df
=
data_df
.
join
(
df
)
except
:
...
...
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