[Chimera-users] Map Oddities

[Thomas Goddard]

Hi Albion,

  When you open a map in Chimera you can see what origin and voxel
size (= grid plane spacing) is being used with volume dialog menu
entry "Features / Origin and Scale" (Chimera version 1.2199 or later).
You can change the values and the Chimera display will update, though
the map header will not be modified.  You can save a new MRC 2000
format map using Chimera volume dialog menu entry File / Save As....

  The question of how various software packages position density maps
in xyz coordinate space when they are opened is complex.  It is of course
important if you want a PDB model to properly fit into the map when you
open both the map and model in a visualization program.

  Here are a few of the complexities.  You are interested in CCP4 format.
In fact there are 3 almost identical formats called CCP4, MRC, and MRC 2000.
Although there are descriptions of the formats online, for example, here
is info about the header of MRC 2000,

	http://ami.scripps.edu/prtl_data/mrc_specification.htm

none of them are very rigorously documented.

  One complexity is that CCP4 format describes map placement with
integer offsets (nrstart, ncstart, nsstart) and therefore cannot
position the map at an arbitrary floating point origin.  This works
fine for crystallographic maps when just accomodating files containing
submaps.  With EM maps you may want floating point origins, for
instance to align maps of a sectioned specimen.  The MRC 2000 format
adds floating point XYZ origin fields in extra space the file header
which is otherwise almost identical to CCP4.  My guess would be that
O ignores the MRC 2000 xyz origin because it is oriented towards
crystallographic maps.  Chimera uses the MRC 2000 xyz origin if the
header identifies the file as MRC 2000, otherwise it uses the CCP4
integer offsets.  It tries to handle both the EM and crystallography
origins.  I'm not sure what PyMol does.

  Another complexity is that CCP4 (and MRC, MRC 2000) allow the three
axes of the data matrix in the file (called columns, rows and sections
meaning fast, medium, and slow axes) to be treated as any permutation
of the x, y and z axes when displayed in visualization software.  Some
software ignores that possibility which leads to incorrect assignment
of the x, y, and z axes.  Chimera handles the permutations as they
were intended.  I do not know how O or PyMol handle these.  Most maps
use a standard axis order so software that ignores axis permutation
only runs into trouble on some files.

  Some software always puts the middle of the data set at xyz = (0,0,0)
and ignores any origin information.

  Another complexity is avoiding half-voxel origin errors.  The voxel
is the grid cell (a 3-d box) associated with a specific data matrix
value.  The matrix value may be treated as a sampling of continuous
data at the center of the voxel.  There is a question of whether the
above origin specifications position the center of the voxel or a corner
of the voxel.  Different software may produce alignments that vary by
half of the grid spacing because of different interpretations.  Chimera
considers the origin to correspond to the center of voxel with grid index
0,0,0.

  To make more trouble, some map files have uninitialized data in the
parameters defining origin, and many EM data sets have meaningless
values for the cell size (often 1.0) that determines grid plane
spacing.  In some cases Chimera will decide that the origin or grid
spacing (e.g. negative cell size) is garbage and just place the origin
at xyz = (0,0,0) with grid spacing equal to 1.0 along each axis.

  To know exactly how Chimera reads CCP4, MRC and MRC 2000 look at the
Python code for the file reader

	chimera/share/VolumeData/mrc/mrc_format.py

included in all Chimera distributions.

  There is a "CryoEM Standards Task Force" involving many groups that is
currently trying to produce and document answers to just the question you
ask.  Here is a web page that is under design for submitting conventions
on how various software packages display EM maps.

	http://conventions.cnb.uam.es/

It currently does not contain any data for specific packages because the
forms for entering the data are still under development and will take
some months before it is ready for use.

	Tom