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Stelios Karozis
TooBBA
Commits
5bdfa21b
Commit
5bdfa21b
authored
Apr 27, 2020
by
Stelios Karozis
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Debugging read_gro
parent
377a23f2
Changes
2
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2 changed files
with
14 additions
and
9 deletions
+14
-9
main.py
main.py
+1
-1
tooba_f.py
tooba_f.py
+13
-8
No files found.
main.py
View file @
5bdfa21b
...
@@ -6,4 +6,4 @@ import tooba_f as tbf
...
@@ -6,4 +6,4 @@ import tooba_f as tbf
#tbf.last_fr_export(trajfile='traj.trr')
#tbf.last_fr_export(trajfile='traj.trr')
tbf
.
read_gro_types
(
'initial.gro'
)
tbf
.
read_gro
(
'initial.gro'
)
\ No newline at end of file
\ No newline at end of file
tooba_f.py
View file @
5bdfa21b
...
@@ -98,24 +98,29 @@ def fr_export(trajfile='traj.trr', num_frames=1):
...
@@ -98,24 +98,29 @@ def fr_export(trajfile='traj.trr', num_frames=1):
print
(
data
[
'box'
])
print
(
data
[
'box'
])
print
(
data
[
'x'
][
0
])
print
(
data
[
'x'
][
0
])
def
read_gro
_types
(
gro
):
def
read_gro
(
gro
):
cnt
=
0
cnt
=
0
data_num
=
0
data_num
=
0
res_num
=
[]
res_type
=
[]
atom_type
=
[]
atom_num
=
[]
rest_dt
=
[]
with
open
(
gro
,
'r'
)
as
F
:
with
open
(
gro
,
'r'
)
as
F
:
for
line
in
F
:
for
line
in
F
:
cnt
=
cnt
+
1
cnt
=
cnt
+
1
print
(
cnt
)
print
(
cnt
)
if
cnt
>
2
:
if
cnt
>
2
:
res_num
=
line
[:
5
]
res_num
.
append
(
line
[:
5
])
res_type
=
line
[
5
:
10
]
res_type
.
append
(
line
[
5
:
10
])
atom_type
=
line
[
10
:
15
]
atom_type
.
append
(
line
[
10
:
15
])
atom_num
=
line
[
15
:
20
]
atom_num
.
append
(
line
[
15
:
20
])
rest_dt
=
line
[
20
:]
rest_dt
.
append
(
line
[
20
:])
print
(
res_num
,
res_type
,
atom_type
,
atom_num
,
rest_dt
)
elif
cnt
==
1
:
elif
cnt
==
1
:
system
=
line
[:
10
]
system
=
line
[:
10
]
elif
cnt
==
2
:
elif
cnt
==
2
:
data_num
=
int
(
line
[:
7
])
data_num
=
int
(
line
[:
7
])
if
cnt
>
data_num
:
if
cnt
>
data_num
:
box_size
=
line
[:
50
]
box_size
=
line
[:
50
]
print
(
system
,
data_num
,
box_size
)
#print(system,data_num,box_size)
\ No newline at end of file
return
system
,
data_num
,
box_size
,
res_num
,
res_type
,
atom_type
,
atom_num
,
rest_dt
\ No newline at end of file
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