Le jeu 24/10/2002 à 15:06, E.L. Willighagen a écrit :
On Thursday 24 October 2002 14:48, Fabian Dortu wrote:
> And if I use:
>
> cvs diff -u ABINITReader.java > ABINITReader.java.diff
>
> is it still ok?
Cool, did not know that was possible... ;)
Yes, the attached output looks fine!
BTW,
some more things...
1. as you mentioned the graph adds the data
each time the window is opened... that has not been fixed, right?
Right! Not fixed.
2. When reading the ShelX example, the axes are now depicted correctly...
However, the molecule is still split up. I guess that your code translates
added atoms to place them in the unit cell, right?
No, there is no translation made. But in your ShelX sample some atoms
are defined outside the box. There is two ways to obtain a non-slip
molecule:
1) change the atomBox. The following values work
0.25, 0.0, 0.25
1.25, 1.0, 1.25
2) use a translation code to put all the atoms in the (first) unit cell.
Can that be made optional?
(I have code that can translate the centre of mass of a molecule into the unit
cell...)
Egon
Fabian
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