On 2 Feb 2014, at 15:05, Otis Rothenberger <[email protected]> wrote:
> Henry, > > Sorry, I should have cut to the chase on what we're doing. The .txt file is a > multi-frame molfile. Yes, so its up to the user to convert each Gaussian log file to a multiframe molfile. In fact, since Jmol already has the parsing code for a Gaussian log file, it would be a relatively small step to in effect take that code one step further and allow one to re-order and re-group the various frames parsed out. I have about 250 animations in the form of Gaussian logs, so converting them all to multi-frame molfiles is not entirely trivial (one would have to write another script. In all truth, writing a pattern recognising script for Gaussian means it may break each time Gaussian release a new version, ie it would be high maintenance, unless one knows the patterns that Gaussian consider sacrosanct! I might add that had the Gaussian log file been expressed in XML, those sacrosanct patterns would have been cast in tablets of stone, also called a schema).
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