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Merge pull request #373 from hainm/master
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pytraj: README.md
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hainm committed May 26, 2015
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Expand Up @@ -51,7 +51,7 @@ Usage:
* `calc_dssp([[frame,], traj1, traj2(3, 9, 2), traj3.chunk_iter(chunk=5)], ':2-10', dtype='ndarray', top=traj.top)`
* get new Trajectory with a given mask: `traj['@CA']`
* update coords for specific atoms in residues: `traj[':1-3'] = xyz_3d`
* scale and translate coords for non-H atoms: `traj.apply(lambda x : x * 2 + 1.2, indices_or_mask='!@H=`)
* scale and translate coords for non-H atoms: `traj.apply(lambda x : x * 2 + 1.2, indices_or_mask='!@H='`)
* expose to numpy: `arr0 = np.asarray(frame[:])`
* convert to pandas's DataFrame: `dframe = traj.search_hbonds(dtype='dataframe')`
* load from other package: `traj = io.load_mdtraj(mdtraj_traj)`, `parm = io.load_ParmEd(its_obj)`
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