> 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. 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. 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
