On Sat, 2002-11-16 at 00:06, mth wrote: > > Currently the center is the geometric center of the molecule based upon > > the cartesian coordinates stored in the file. That is, the center x > > coordinate is the average of the minimum x coordinate and maximum x > > coordinate in the file. y and z are the same. Note that this is somewhat > > arbitrary ... if the molecule coordinates are rotated file, then you > > will get a different center. > > The current definition of the "center" does not include any references to > vectors. > > In addition, the end points of the vectors are not included in the > calculations of how the molecule should scale when it is initially > displayed. Therefore, when a molecule is first displayed the vectors may > be off the screen. For an example of this you can take a look at > samples/frame_1.res > > It seems to me that this should be changed so that the box stays on the > screen.
I agree > > And, in the case of an enclosing box, the center of the box would be the > center of rotation (if we use some type of geometric center our definition > of the center of a molecule). It seems to me that would work out nicely. Why not. > > Let me know what you think. > > Miguel > > > > > > ------------------------------------------------------- > This sf.net email is sponsored by: To learn the basics of securing > your web site with SSL, click here to get a FREE TRIAL of a Thawte > Server Certificate: http://www.gothawte.com/rd524.html > _______________________________________________ > Jmol-developers mailing list > [EMAIL PROTECTED] > https://lists.sourceforge.net/lists/listinfo/jmol-developers -- Fabian Dortu <[EMAIL PROTECTED]>
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