VMD-L Mailing List

From: Brian Radak (bradak_at_anl.gov)
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.

HTH,

Brian

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:
> https://github.com/MDAnalysis/GridDataFormats
> You should consider using it instead of writing your own parser.
>
> Giacomo
>
> On Mon, Sep 18, 2017 at 11:38 AM, Sheena Singh
> <sheena28.singh_at_gmail.com <mailto:sheena28.singh_at_gmail.com>> 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
> http://goo.gl/Q3TBQU
> https://github.com/giacomofiorin <https://github.com/giacomofiorin> 

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov