check the modeller code to see how it is done well :)
On Jan 29, 2010, at 8:46 PM, Javier Ángel Velázquez Muriel wrote:
> That function enters into numerical instability when
> sin_tilt_sin_psi==0, which produces psi ==0. I've tried to fixe it,
> and i think is correct, but now the code throws the exception. The
> input and output are "apart". Can anybody help me to fix it? Anything
> that I missed?
>
> double psi= std::atan2(sin_tilt_sin_psi, cos_psi_sin_tilt);
> if(almost_equal(sin_tilt_sin_psi,0,1e-6)) {
> double sin_tilt= 0;
> double tilt= std::atan2(sin_tilt, cos_tilt);
> } else {
> double sin_tilt= sin_tilt_sin_psi/std::sin(psi);
> double tilt= std::atan2(sin_tilt, cos_tilt);
> }
> // double cos_rot= cos_rot_sin_tilt/sin_tilt;
> // double sin_rot= sin_rot_sin_tilt/sin_tilt;
> // double rot= std::atan2(sin_rot, cos_rot);
> double rot= std::atan2(sin_rot, cos_rot);
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--
Andrej Sali, Ph.D.
Professor, Department of Bioengineering and Therapeutic Sciences
Director, California Institute for Quantitative Biosciences at UCSF
Department of Pharmaceutical Chemistry
University of California at San Francisco
UCSF MC 2552
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San Francisco, CA 94158-2330, USA
Tel +1 (415) 514-4227; Fax +1 (415) 514-4231
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