HDF5 Notes Ghosh
From canSAS
canSAS 2D treated data
1. The treated data to be stored might include:
a. sequences of 1D data, measured against a scan variable, eg temperature
b. one or a sequence of 2D maps, again with possibility of scan variables
eg shear rate, temperature, tomography scan etc.
c. For neutron work the data might be recorded as multiple wave-length
slices (TOF); for X-rays these might be from an energy dispersive detector
e. the data may be measured with polarised neutrons
f. results from multiple detector configurations.
The common characteristic is the intensity, S(Q,v1,v2..), or S(Qx,Qy,v1,v2...),
the deviation in S, Q, Qx, Qy, v1... etc.
In addition, continuing from the discussions of canSAS 1D XML data, it
is useful to add titles, short titles, and a history of precursor(s)
and treatment (SASprocessnote).
Since the contents have been corrected as far as possible to remove
instrument characteristics there is no need to propagate these items
in this treated data; they remain fully described in the raw data. It
should thus be possible to merge data from different instruments directly
at this stage (so item c. might even be results from distinct instruments).
2. Storage Formats
a. The three platforms where data will be treated are PC-Windows, Macintosh-OSX,
and Linux.
b. The primary aim of the canSAS-1D format was to provide a data file which
could be automatically read by existing well known programs. The XML
design allows the files to be imported easily into Excel and to be
displayed clearly by most web browsers. The stylised ASCII text can
also be read easily without any tools on all three systems. Attribute
fields contained vital information, notably units, for stored values.
c. For potentially large data sets the text readability is much less valuable.
Navigating large tables of numbers is impracticable. This was recognised
early by the initial proponents of NeXus, notably Jon Tischler (APS).
The format proposed for NeXus was based on HDF, the Hierachical Data Format
(1990-). This stored data in system independent binary,
in a single file. For the user this was strucured superficially like
a unix file structure, with possiblities of creating links (these, for
example, allow creating a slab of a selected region of data as a
new entity, but without actually copying the data, simply linking the
remapping information to the initial data). The attraction for very
large image data with multiple parameters is evident. Consequently
a number of general data visualisation tools have been developed,
and are freely available for all three computer platforms. It was
not initially designed to have large volumes of single valued metadata.
d. The NeXus project started in 1995 with the aim of standardising storage
of Neutron and Xray scattering data. The file format chosen was HDF,
based on existing tools and generic visualisation software, but only
using a very limited subset for simplicity. A hierachical dictionary of
class names was created and these were attached to the hierachical data
items as attributes. The datafile components were hence navigable through these
class names (see appendix 1). The files are however standard HDF files.
e. In 2003 the increasing limitations (complexity, lack of text methods, etc )
of the HDF file format (versions 1 to 4) were finally overcome witha complete
change of internal structure, creating HDF5. The existing petabytes of data
in HDF4 compatible format requires continued maintenance of the basic toolset,
but all new efforts were directed to HDF5. The NeXus project too had
lead to considereable amounts of data being stored in the HDF4 format,
and the NeXus programmers have striven to create a library which
is transparent to the type of data file involved. This is done at
a cost of some complexity.
f. For canSAS-2D treated data the need to map the metadata between instruments
has been removed; there are few reasons to follow the guidelines for writing
a NeXus compatible file. There are problems of installing software which
are dependent on other components, which themselves have dependencies
(see appendix 2).
3. Proposal for HDF5 based data format for canSAS-2D
a. The necessary identifiers for treated data were discussed for canSAS-1D.
The majority of items were optional.
It is necessary to extend the information concerning the actual mapped
data for canSAS-2D.
b. The prescription should be extensible. Space requirements are less important
than ease of access, dumping sections and browsing.
c. The scattering data could be stored as a sequence of data items or
It would be useful for the first data component in a group to be a
2-D plottable array of corrected intensity, or simply identify with the NeXus attribute
of Signal=1. Another option option might be
to interpolate this (simple bi-linear, or more sophisticated splines)
onto a regular grid linear in x and y. The plots would then be easier
to compare and merge.
Additional data items could include scan variables, short identifier
titles etc.
d. In addition to the intensities there could be additional similar maps
of intensity deviation, x-deviation, y-deviation, etc. The notion of
links allows the other data items from the first map to be included
without needing copies, hence each component appears similar in "shape".
e. The data could be stored additionally as a sequence of tuples of
(S, S_dev, x, x_dev, y, y_dev, polarisation, etc..) This would allow
different measurements to be sorted and merged, for example in TOF
measurements several wavelength bands could be saved separately.
With the data it is also useful to include the component information
and treatment information. An attribute can contain muli-line text easily.
f. Since a new set of classes would have to be created for NeXus anyway
there seems little point in using/maintaining another package to
read/write data. It is easy to decorate the hdf5 file with the
few attributes expected in a NeXus file.
a simple structure might have the following layout
canSAS-2D
Data
S(Qx,Qy) (say 128x128,10,2)
Attributes X="Qx_scale", Y="Qy_scale", Units="1/cm", Scan1="Temperature"
Scan2="Polarisation", Legend="short_title", Interpolation="None"
Process="multi-line analysis summary", Signal=1
Sdev(Qx,Qy) (128,128,10,2)
Qx_scale (128)
Qx_scale_dev (128)
Qy_scale (128)
Qy_scale_dev(128)
Temperature(10)
Polarisation(2)
Sample
Main_Title
4. Data browsing for HDF files
Browsers can open files and restructure internal components; most importantly
they can not only list the contents of data fields, but usually have several
plotting options for 1D cuts, 2D maps etc.
They include:
HDFView http://www.hdfgroup.org/hdf-java-html/hdfview/
HDFExplorer (semi-commercial product $39)
ISAW (?)
PyMca http://pymca.sourceforge.net
HDF5 Data manipulation
h5py http://code.google.com/p/h5py
The HDF5 library includes working interfaces and examples for C, C++,
F77, F90 and java
The HDF5 library is incorporated into Mathlab, IDL etc.
The NeXus library is built on top of HDF5 and has support for python
and C. The fortran90 works only on Windows.
Examples
(One weakness of the NeXus project was the paucity of examples, hence
the divergence in local implementations.)
Typical example files might include
- simple SAS from radially symmetric data to check interpolation procedures
etc.
- GSAS having a pattern offset from nominal detector centre
etc.
Appendix 1 Annotated summary of NeXus raw data file
Structure of Nexus HDF5 file from HDFView
top level 054289.nxs
group size 1
4 attributes
HDF5_Version = 1.8.3
NeXus_Version = 4.2.0
file_name = /users/data/054289.nxs
file_time = 2012-04-19T11:12:34+01:00
entry0
Group size = 14
Number of attributes = 1
NX_class = NXentry ! standard starting point for
! NeXus files
D22 ! instrument name
Group size = 14
Number of attributes = 1
NX_class = NXinstrument !instrument components & values
BS
Group size = 12
Number of attributes = 1
NX_class = NXbeamstop
bx_actual
32-bit floating-point
Number of attributes = 0
Value = 1.81 ! (no units!)
bx_offset etc
Detector
Group size = .....
etc. for each attenuator, collimation, selector ...
data
Group size = 1
Number of attributes = 1
NX_class = NXdata
data
32-bit integer, 128 x 128 x 1
Number of attributes = 1
signal = 1 ! shows plottable data entity
value table[,,]
sample
Group size = 20
Number of attributes = 1
NX_class = NXsample
temperature
32-bit floating-point
Number or attributes = 0
san_actual ! sample rotation angle
32-bit floating-point
Number or attributes = 0
Appendix 2 installing and running programs on different systems using gcc
The dependencies for hdf based software are illustrated below.
Macintosh OSX, Leopard 10.5.8 (2008) with Xcode, gfortran, gcc 4.2.3
Linux: Fedora Core-11 (2009) gfortran, gcc 4.4
HDFView 2.7 for pre-2010 systems, v2.8 current
HDF5 version 1.8.5 for pre-2010 systems..currently 1.8.9
h5py 1.3.1.tar.gz (requires python 2.5-2.6, HDF5 1.6.5 to 1.8.5)
requires HDF5 built without Fortran support (needs shared libraries)
NeXus-4.2.1
Notes: requires mxml package, mxml-2.7.tar.gz
Several binary packages for NeXus (.dmg, .rpm failed dependencies ) all
finally rebuilt from source.
To build each component requires inspecting the INSTALL information
to create a suitable set of libraries. The HDF5 package built
easily though one of the checks in the x86_64 linux package stopped
the system (large number test).
Windows - installation binaries Windows-XP for MinGW
zlib- built by MSYS
hdf5-1.8.5 built by MSYS -- manually: -lws2_32 added to link library list
(a binary distribution exists for Intel compilers)
python-2.7.3.msi
numpy-1.6.2.win32-py2.7.exe
h5py-2.0.1.win32-py2.7.msi
NeXus-4.2.0.zip requires mxml
mxml mxml-2.7.tar.gz hand-built libmxml.a (without MSYS)
There are severe problems in using the most recent versions perhaps
linked to the changes for the x86_64 architecture. The pre-built
NeXus packages all depend on the hdf4 and hdf5 and mxml libraries.
The last would require installing the MSYS package, or hand-building.
Appendix 3 Summary of test file cd2_050506_001.h5
Data are from mondisperse spheres (A. Rennie) D22, run 50506+
h5dump -n cd2_050506_001.h5
HDF5 "cd2_050506_001.h5" {
FILE_CONTENTS {
group /
group /canSAS2D
group /canSAS2D/ASample
dataset /canSAS2D/ASample/Title
group /canSAS2D/Data
dataset /canSAS2D/Data/Qx
dataset /canSAS2D/Data/Qy
dataset /canSAS2D/Data/S
dataset /canSAS2D/Data/Sdev
}
}
showing the structure in more detail with NeXus decorations:
h5dump -A cd2_050506_001.h5
HDF5 "cd2_050506_001.h5" {
GROUP "/" {
GROUP "canSAS2D" {
GROUP "ASample" {
ATTRIBUTE "NXclass" {
DATATYPE H5T_STRING {
STRSIZE 8;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "NXsample"
}
}
DATASET "Title" {
DATATYPE H5T_STRING {
STRSIZE 50;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SCALAR
}
}
GROUP "Data" {
DATASET "Qx" {
DATATYPE H5T_IEEE_F32LE
DATASPACE SIMPLE { ( 128 ) / ( 128 ) }
ATTRIBUTE "Units" {
DATATYPE H5T_STRING {
STRSIZE 3;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "1/A"
}
}
}
DATASET "Qy" {
DATATYPE H5T_IEEE_F32LE
DATASPACE SIMPLE { ( 128 ) / ( 128 ) }
ATTRIBUTE "Units" {
DATATYPE H5T_STRING {
STRSIZE 3;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "1/A"
}
}
}
DATASET "S" {
DATATYPE H5T_IEEE_F32LE
DATASPACE SIMPLE { ( 128, 128 ) / ( 128, 128 ) }
ATTRIBUTE "Interpolation" {
DATATYPE H5T_STRING {
STRSIZE 4;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "None"
}
}
ATTRIBUTE "NXclass" {
DATATYPE H5T_STRING {
STRSIZE 6;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "NXdata"
}
}
ATTRIBUTE "Process" {
DATATYPE H5T_STRING {
STRSIZE 80;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 5 ) / ( 5 ) }
DATA {
(0): "Created by apl8 27-Jun-2012 22:01:09 MASK: m12a.msk ",
(1): " AvA1 0.0000E+00 AsA2 8.2300E-01 XvA3 0.0000E+00 XsA4 8.2300E-02 XfA5 0.0000E+00",
(2): "S... 50506 0 6.80E+02 sple A 0.4% Sbak 50505 0 6.79E+02 MT cell ",
(3): "Cd/E 50510 0 3.40E+02 blocked beam ",
(4): " "
}
}
ATTRIBUTE "Signal" {
DATATYPE H5T_STD_I32LE
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): 1
}
}
ATTRIBUTE "Units" {
DATATYPE H5T_STRING {
STRSIZE 4;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "1/cm"
}
}
ATTRIBUTE "x_scale" {
DATATYPE H5T_STRING {
STRSIZE 2;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "Qx"
}
}
ATTRIBUTE "y_scale" {
DATATYPE H5T_STRING {
STRSIZE 2;
STRPAD H5T_STR_SPACEPAD;
CSET H5T_CSET_ASCII;
CTYPE H5T_C_S1;
}
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
DATA {
(0): "Qy"
}
}
}
DATASET "Sdev" {
DATATYPE H5T_IEEE_F32LE
DATASPACE SIMPLE { ( 128, 128 ) / ( 128, 128 ) }
}
}
}
}
}
python h5toText.py cd2_050506_001.h5
cd2_050506_001.h5
canSAS2D
ASample
@NXclass = ['NXsample']
Title:char[50][] = __array
__array =
Data
Qx:float32[128] = __array
@Units = ['1/A']
__array = [-0.0093729430809617043, -0.0091350506991147995, -0.0088971592485904694, '...', 0.020839333534240723]
Qy:float32[128] = __array
@Units = ['1/A']
__array = [-0.015177506022155285, -0.01493961364030838, -0.01470172218978405, '...', 0.015034771524369717]
S:float32[128,128] = __array
@NXclass = ['NXdata']
@x_scale = ['Qx']
@y_scale = ['Qy']
@Interpolation = ['None']
@Units = ['1/cm']
@Signal = [1]
@Process = ['Created by apl8 27-Jun-2012 22:01:09 MASK: m12a.msk'
' AvA1 0.0000E+00 AsA2 8.2300E-01 XvA3 0.0000E+00 XsA4 8.2300E-02 XfA5 0.0000E+00'
'S... 50506 0 6.80E+02 sple A 0.4% Sbak 50505 0 6.79E+02 MT cell'
'Cd/E 50510 0 3.40E+02 blocked beam' '']
__array = [
[0.0, 0.0, 0.0, '...', 0.0]
[0.0, 0.0, 0.0, '...', 0.0]
[0.0, 0.0, 0.0651400014758, '...', 0.0]
...
[0.0, 0.0, 0.0, '...', 0.0]
]
Sdev:float32[128,128] = __array
__array = [
[0.0, 0.0, 0.0, '...', 0.0]
[0.0, 0.0, 0.0, '...', 0.0]
[0.0, 0.0, 0.0420599989593, '...', 0.0]
...
[0.0, 0.0, 0.0, '...', 0.0]
]
The file is easily read and dumped by h5dump,
and may be plotted with HDFView, and PyMCA.
The file size is 140768 bytes for 128x128 data and errors
The ASCII orginal data are 370694 bytes
The example data file may be obtained from
ftp://ftp.ill.fr/pub/cs/reg/canSAS2D/cd2_050506_001.h5
- Ron Ghosh 10:51, 2 July 2012 (CDT)
