Commit 09997385 authored by Berk Onat's avatar Berk Onat
Browse files

Update README.md

parent 921d10aa
...@@ -5,12 +5,24 @@ Usage example: ...@@ -5,12 +5,24 @@ Usage example:
```python ```python
import pymolfile import pymolfile
molfile = pymolfile.OpenMolfile('test/ala3.pdb') moltopo = pymolfile.OpenMolfile('test/DPDP.pdb')
print(molfile.topology.structure) print(moltopo.topology.structure)
print(molfile.topology.bonds) print(moltopo.topology.bonds)
print(molfile.topology.angles) 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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