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Possible bug in DDSCAT 7.2.1 related to near-field calculations? #6

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago 
Hi,

I have been testing DDSCAT 7.2.1 (as well as 7.2.0), comparing results with 
previous versions (mainly DDSCAT 7.1), and have noticed a possible bug related 
to "activating" the near-field calculation. So far, I have only noticed this 
bug when calculating a custom shape involving two different materials 
(interestingly, the bug is not present when using some of the already provided 
shapes involving only one material, such as ELLIPSOID).

What steps will reproduce the problem?
1. Prepare a shape file that contains at least two different materials.
2. Prepare an appropriate ddscat.par file WITHOUT the associated near-field 
calculation.
3. In another folder, copy exactly the same files as for the other calculation, 
but this time allow the near-field to be calculated (this is the only change 
needed to reproduce the bug).
4. Compare qtable from both calculations.

What is the expected output? What do you see instead?
As the near-field calculation is the only change involved, the qtable files 
should be exactly the same. However, the outcome of both calculations is rather 
different. 

What version of the product are you using? On what operating system?
I am using DDSCAT version 7.2.1 on Mac OS X 10.7.4, compiled with ifort version 
12.0.5 20110719.

Please provide any additional information below.

I am attaching a figure where I have plotted Q_ext from both calculations, 
clearly showing a difference. The case without the near-field calculation is 
correct according to previous versions of DDSCAT (such as 7.1 for example).

Thank you very much. With my best regards,

Rodrigo

Original issue reported on code.google.com by rodri.al...@gmail.com on 17 May 2012 at 12:07

Attachments:

GoogleCodeExporter commented 9 years ago 
I have noticed that perhaps the steps to reproduce the problem are misleading, 
since the issue does that appear with "any" set of shape.dat, ddscat.par and 
dial.tab files. In order to correct this, I am attaching a zip file with the 
necessary files to reproduce the problem (the ones I used to create the 
previous attached figure. I hope this helps.

Thanks,

Rodrigo

Original comment by rodri.al...@gmail.com on 17 May 2012 at 1:57

Attachments:

GoogleCodeExporter commented 9 years ago 
This bug has been corrected in version 7.2.2. Thanks!

Original comment by rodri.al...@gmail.com on 8 Jun 2012 at 11:53

GoogleCodeExporter commented 9 years ago 
[deleted comment]
GoogleCodeExporter commented 9 years ago 
can you write the steps to install and run DDA with spherical shape 
nanoparticle please

Original comment by parryban...@gmail.com on 4 Feb 2013 at 10:19

GoogleCodeExporter commented 9 years ago 
i agree with parryban can you write the steps to install and run your DDSCAT. i 
seem to be having trouble in setting up and getting stuck trying to make a 
compiler such as g95 on to my mac os x 10.9.2

Original comment by silver...@gmail.com on 3 Apr 2014 at 7:52

GoogleCodeExporter commented 9 years ago 
The default Makefile should work fine with gfortran (just typing 'make 
ddscat'). If you use g95, in principle the only thing you need to do is to 
change gfortran by g95 in line 121. For an example of a spherical shape nano 
particle, you can use the files in the ELLIPSOID folder of the DDSCAT examples 
(https://ddscat.googlecode.com/files/ddscat7.3.0_examples_130526.tgz).

Please let me know if this works for you.

Original comment by rodri.al...@gmail.com on 3 Apr 2014 at 9:29