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nomad-lab
pymolfile
Commits
09997385
Commit
09997385
authored
Oct 31, 2017
by
Berk Onat
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09997385
...
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@@ -5,12 +5,24 @@ Usage example:
```
python
import
pymolfile
mol
file
=
pymolfile
.
OpenMolfile
(
'test/ala3
.pdb'
)
mol
topo
=
pymolfile
.
OpenMolfile
(
'test/DPDP
.pdb'
)
print
(
molfile
.
topology
.
structure
)
print
(
molfile
.
topology
.
bonds
)
print
(
molfile
.
topology
.
angles
)
print
(
moltopo
.
topology
.
structure
)
print
(
moltopo
.
topology
.
bonds
)
print
(
moltopo
.
topology
.
angles
)
moltraj
=
pym
.
OpenMolfile
(
'test/DPDP.nc'
,
topology
=
moltopo
)
if
moltraj
.
trajectory
is
not
None
:
step
=
0
while
True
:
positions
=
moltraj
.
trajectory
.
iread
()
if
positions
is
not
None
:
print
(
"STEP:"
,
step
)
print
(
positions
)
step
+=
1
else
:
break
molfile_traj
=
molfile
.
trajectory
.
iread
()
```
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