On Sep 10, 2007, at 5:14 AM, Alexander Klenner wrote: > Hi, > > I am trying to to do an aligment of two structures ( mol1 and > mol2 ) and > I want to superimpose both structures on the original position of > mol1 > ( thus I do not want the translation of the center of mass to the > origin! ). > > I just deleted the translation part where all the atoms of mol2 become > translated arround the origin depending on the center of mass. The > strange thing is, that doesn't seem to change anything for me. > > Do I overlook anything here?
Do you mean that the coordinates after rotation do not change? Can you send example structures and code that give the problem? One (crude) way to get around this is to use rotateAtomContainer (with translation) and just translate the rotated structure back to the CoM of mol1, since you can get the CoM via getCenterofMass() ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- The way to love anything is to realize that it might be lost. ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
