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
