From 09997385f20a08e6bf24718bb5cde704e2bfc992 Mon Sep 17 00:00:00 2001
From: Berk Onat <onatberk@gmail.com>
Date: Tue, 31 Oct 2017 14:02:15 +0100
Subject: [PATCH] Update README.md
---
README.md | 22 +++++++++++++++++-----
1 file changed, 17 insertions(+), 5 deletions(-)
diff --git a/README.md b/README.md
index 1cabdcc..2b4515e 100644
--- a/README.md
+++ b/README.md
@@ -5,12 +5,24 @@ Usage example:
```python
import pymolfile
-molfile = pymolfile.OpenMolfile('test/ala3.pdb')
+moltopo = 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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