Nicolas Vervelle wrote:
see my implementation -- better: right on the load line.
load "myfile.cif" {1,2,3}
I am not a user of this, but I don't like it much.
I would prefer a setting before loading the file.
My reasons :
- the "load" command becomes too complex (especially with the mix
between loading multiple files and growing crystal which become
incompatible: it's not possible to do both)
right now multiple files are not supported -- perhaps in the future, but
not currently. But this would be perfectly compatible with multiple
files. One would just indicate multiple parameters -- same goes for
which model to load
filename params filename params filename params.... etc...
This is more flexible because you could set DIFFERENT parameters and
still load multiple files. It would be very easy to set this up this way.
Are people using the undocumented/unfinished multiple file loading feature?
- in the application, it's not possible to use the file selector
dialog for opening a crystal.
I would prefer a separate command
set XXXXX {1,2,3}
I have nothing particularly against this; perhaps as a default. That
could be nice. This way if you want all your files to load with the same
lattice, you could use
set defaultLattice {1,2,3}
Currently I have that as {0,0,0}, meaning "just show the file atoms, no
symmetry", but some people might like {1,1,1} better as a default. "show
one unit cell." Sure, why not?
I think the multiple file load business is not settled. We could, for
example, consider some better way to load multiple files -- say,
"append" or something like that:
load file1.xyz 3
append file2.xyz 5
In fact, this would make it possible to construct a concatinated file
from a series of other files. Right now we have a sitation, for example,
where a user would like to take one IRC (what does that stand for,
again?) -- reaction coordinate up to a transisition state and combine
it with another file read BACKWARDS so that the whole sequence is in one
line.
But really there are serious problems with multiple file loading right now.
Don't worry, Nico, this would not make multiple file loading impossible.
Bob
Nico
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