Menu
▾
▴
1 Attachments
#40 ADF/AMS output support
Hi all,
I have observed that the support for ADF output files was not working too well: for geometry optimizations, only the initial geometry was grabbed, without actually being able to visualize the optimized structure. Moreover, vibrational displacements were being applied to this initial structure, which was not consistent.
Additionally, as newer versions of the code are now named Amsterdam Modeling Suite (AMS) instead of ADF, these files were also not properly supported.
This patch allows geometries throughout the optimization to be properly captured for both AMS and ADF, while also including the bonding energy as a model property.
Checking this now. Please send a few test files.
private String bondingEnergy = null;
is not used?
Effectively, it is not used: I added it to have the final energy value stored, but probably it is not necessary.
ported also to Jmol-SwingJS (double precision)
I have checked in modified code that subclasses AdfReader as AmsReader. I have not tested it. Please test.
checked in a series of changes using only older ADF sample data. This still needs testing with newer AMS files, particularly for readFrequencies(), for which I do not have an example file.
This is released as Jmol 16..1.39 and 16.1.40 (Jmol-SwingJS on GitHub)
Adding two test files for geometry optimization + frequencies with both ADF2019 and AMS2021 (no access to later versions for the moment)