From: Brian Radak (
Date: Mon Sep 18 2017 - 12:35:38 CDT

The DX format is horrendously confusing IMO. The three columns have
nothing to do with anything -- that is, there is no x, y, z
correspondence or anything that you might be looking for. As Giacomo
said, the data is just a linear array going left to right, top to bottom
according to the indexing in the header.



On 09/18/2017 12:20 PM, Giacomo Fiorin wrote:
> Hi Sheena, that format uses array indexing C-style: the right-most
> index is the one that is changed at every element.
> At any rate, the MDAnalysis people have a nice Python module for
> accessing DX files:
> You should consider using it instead of writing your own parser.
> Giacomo
> On Mon, Sep 18, 2017 at 11:38 AM, Sheena Singh
> < <>> wrote:
> Can anybody please guide me regarding the output for the dx file
> for occupancy(VolMap) that is given in the standard format of 3
> rows and 3 columns, how are they numbered i.e. rowwise or
> columnwise.  Is it that the first row is filled first or the first
> column.
> --
> Giacomo Fiorin
> Associate Professor of Research, Temple University, Philadelphia, PA
> Contractor, National Institutes of Health, Bethesda, MD
> <>

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
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