def reimage_traj_new(traj_file, traj_dir, save_dir, ext): traj = md.load(traj_file) traj_pytraj = mdio.load_mdtraj(traj) traj_pytraj.autoimage() traj.xyz[:] = traj_pytraj.xyz / 10.0 traj.save("%s/%s" % (traj_dir, traj_file.split("/")[len(traj_file.split("/")) - 1])) return
def reimage_traj(traj_file, save_dir): traj = md.load(traj_file) topology = md.load_frame(traj_file,index=0) traj_pytraj = mdio.load_mdtraj(traj) traj_pytraj.autoimage() traj.xyz[:] = traj_pytraj.xyz / 10. filename = traj_file.split("/")[len(traj_file.split("/"))-1] filename = filename.split(".")[0] h5_filename = "%s.h5" %filename new_h5_file = "%s/%s" %(save_dir, h5_filename) print new_h5_file traj.save(new_h5_file) return
def reimage_traj(traj_file, save_dir): traj = md.load(traj_file) topology = md.load_frame(traj_file, index=0) traj_pytraj = mdio.load_mdtraj(traj) traj_pytraj.autoimage() traj.xyz[:] = traj_pytraj.xyz / 10. filename = traj_file.split("/")[len(traj_file.split("/")) - 1] filename = filename.split(".")[0] h5_filename = "%s.h5" % filename new_h5_file = "%s/%s" % (save_dir, h5_filename) print(new_h5_file) traj.save(new_h5_file) return