1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
|
.. -*- mode: rst; coding: utf-8 -*-
Formats
=======
A limited number of commonly used formats can be read or written. The
formats are particularly suitable to interface with molecular
visualization tools such as VMD_, PyMOL_, or Chimera_.
Adding new formats is not difficult and user-contributed
format reader/writer can be easily integrated---send a `pull request`_.
.. _supported-file-formats:
Supported file formats
----------------------
The package can be easily extended. The OpenDX_ format is widely
understood by many molecular viewers and is sufficient for many
applications that were encountered so far. Hence, at the moment only a
small number of file formats is directly supported.
.. table:: Available file formats in :mod:`gridData`
============================ ========== ========= ===== ===== =========================================
module or class format extension read write remarks
============================ ========== ========= ===== ===== =========================================
:mod:`~gridData.OpenDX` OpenDX_ dx x x subset of OpenDX implemented
:mod:`~gridData.gOpenMol` gOpenMol_ plt x
:mod:`~gridData.CCP4` CCP4_ ccp4 x subset implemented
:class:`~gridData.core.Grid` pickle pickle x x standard Python pickle of the Grid class
============================ ========== ========= ===== ===== =========================================
.. _pull request: https://github.com/MDAnalysis/GridDataFormats/pulls
.. _VMD: http://www.ks.uiuc.edu/Research/vmd/
.. _PyMOL: http://www.pymol.org/
.. _Chimera: https://www.cgl.ucsf.edu/chimera/
.. _OpenDX: http://www.opendx.org/
.. _gOpenMol: http://www.csc.fi/gopenmol/
.. _CCP4: http://www.ccp4.ac.uk/html/maplib.html#description
Format-specific modules
-----------------------
.. toctree::
:maxdepth: 1
formats/OpenDX
formats/gOpenMol
formats/CCP4
|
