Thank you, I did it the crude way ;). Alex
Rajarshi Guha schrieb: > > 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
