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I would like to organize my collected data (from computer simulations) into a hdf5 file using Python. I measured positions and velocities [x,y,z,vx,vy,vz] of all atoms within a certain space region over many time steps. The number of atoms, of course, varies from time step to time step.

A minimal example could look as follows:

[
[ [x1,y1,z1,vx1,vy1,vz1], [x2,y2,z2,vx2,vy2,vz2] ],
[ [x1,y1,z1,vx1,vy1,vz1], [x2,y2,z2,vx2,vy2,vz2], [x3,y3,z3,vx3,vy3,vz3] ] 
]

(2 time steps, first time step: 2 atoms, second time step: 3 atoms)

My idea was to create a hdf5 dataset within Python which stores all the information. At each time step it should store a 2d array of alls positions/velocities of all atoms, i.e.

dataset[0] = [ [x1,y1,z1,vx1,vy1,vz1], [x2,y2,z2,vx2,vy2,vz2] ]
dataset[1] = [ [x1,y1,z1,vx1,vy1,vz1], [x2,y2,z2,vx2,vy2,vz2], [x3,y3,z3,vx3,vy3,vz3] ].

The idea is clear, I think. However, I struggle with the definition of the correct data type of the data set with varying array length.

My code looks like this:

import numpy as np
import h5py

file = h5py.File ('file.h5','w')

columnNo = 6    
rowtype = np.dtype("%sfloat32" % columnNo)
dt = h5py.special_dtype( vlen=np.dtype(rowtype) )

dataset = file.create_dataset("dset", (2,), dtype=dt)

print dataset.value

testarray = np.array([[1.,2.,3.,2.,3.,4.],[1.,2.,3.,2.,3.,4.]])
print testarray

dataset[0] = testarray
print dataset[0]

This, however, does not work. When I run the script I get the error message "AttributeError: 'float' object has no attribute 'dtype'." It seems that my defined dtype is wrong.

Does anybody see how it should be defined correctly?

Thanks very much, Sven

Guillaume Jacquenot
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Svennard
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2 Answers2

0

The error in your case is buried, though it is clear it occurs when trying to assign the testarray to the dataset:

Traceback (most recent call last):
  File "stack41465480.py", line 26, in <module>
    dataset[0] = testarray
  File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper (/build/h5py-GhwtGD/h5py-2.6.0/h5py/_objects.c:2577)
 ...
  File "h5py/_conv.pyx", line 712, in h5py._conv.ndarray2vlen (/build/h5py-GhwtGD/h5py-2.6.0/h5py/_conv.c:6171)
AttributeError: 'float' object has no attribute 'dtype'

I'm not skilled with the special_dtype and vlen, but I was able to write a numpy structured arrays to h5py.

import numpy as np
import h5py

file = h5py.File ('file.h5','w')

columnNo = 6    
# rowtype = np.dtype("%sfloat32" % columnNo)
rowtype = np.dtype([('f0', '<f4',(6,))])
dt = h5py.special_dtype( vlen=np.dtype(rowtype) )

print('rowtype',rowtype)
print('dt',dt)
dataset = file.create_dataset("dset", (2,), dtype=rowtype)

print('value')
print(dataset.value[0])

arr = np.ones((2,),dtype=rowtype)
print(repr(arr))
dataset[0] = arr[0]
print(dataset.value)

testarray = np.array([([1.,2.,3.,2.,3.,4.],),([2.,3.,4.,1.,2.,3.],)], dtype=rowtype)
print(repr(testarray))

dataset[1] = testarray[1]
print(dataset.value)
print(dataset.value['f0'])

producing

1316:~/mypy$ python3 stack41465480.py 
rowtype [('f0', '<f4', (6,))]
dt object
value
([0.0, 0.0, 0.0, 0.0, 0.0, 0.0],)
array([([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],), ([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],)], 
      dtype=[('f0', '<f4', (6,))])
[([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],) ([0.0, 0.0, 0.0, 0.0, 0.0, 0.0],)]
array([([1.0, 2.0, 3.0, 2.0, 3.0, 4.0],), ([2.0, 3.0, 4.0, 1.0, 2.0, 3.0],)], 
      dtype=[('f0', '<f4', (6,))])
[([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],) ([2.0, 3.0, 4.0, 1.0, 2.0, 3.0],)]
[[ 1.  1.  1.  1.  1.  1.]
 [ 2.  3.  4.  1.  2.  3.]]
hpaulj
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0

Thanks for the quick answer. It helped a lot.

If I now simply change the data type of the data set to

dtype = dt,

I get what I would like to have.

Here, the Python code (for completeness):

import numpy as np
import h5py

file = h5py.File ('file.h5','w')

columnNo = 6

rowtype = np.dtype([('f0', '<f4',(6,))])
dt = h5py.special_dtype( vlen=np.dtype(rowtype) )

print('rowtype',rowtype)
print('dt',dt)
dataset = file.create_dataset("dset", (2,), dtype=dt)

# print('value')
# print(dataset.value[0])

arr = np.ones((3,),dtype=rowtype)
# print(repr(arr))
dataset[0] = arr
# print(dataset.value)

testarray = np.array([([1.,2.,3.,2.,3.,4.],),([2.,3.,4.,1.,2.,3.],)], dtype=rowtype)
# print(repr(testarray))

dataset[1] = testarray
print(dataset.value)
for i in range(2): print dataset[i]

And to corresponding output reads

('rowtype', dtype([('f0', '<f4', (6,))]))
('dt', dtype('O'))
[ array([([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],),
       ([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],), ([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],)], 
      dtype=[('f0', '<f4', (6,))])
 array([([1.0, 2.0, 3.0, 2.0, 3.0, 4.0],), ([2.0, 3.0, 4.0, 1.0, 2.0, 3.0],)], 
      dtype=[('f0', '<f4', (6,))])]
[([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],) ([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],)
 ([1.0, 1.0, 1.0, 1.0, 1.0, 1.0],)]
[([1.0, 2.0, 3.0, 2.0, 3.0, 4.0],) ([2.0, 3.0, 4.0, 1.0, 2.0, 3.0],)]

Just to get it right: The problem in my original code was a bad definition of my rowtype data structure, right?

Best, Sven

Svennard
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