in file : forcefield.cpp line : 3911 there are these 6 lines of code and one comment
/* k = ((cn + (((-jk + ji * cos_theta) * sin_dl) / sin_theta)) / length_jk) / sin_theta; */ 1. VectorMultiply(ji, cos_theta, temp); 2. VectorSubtract(temp, jk, temp); 3. VectorSelfMultiply(temp, sin_dl); 4. VectorDivide(temp, sin_theta, temp); 5. VectorAdd(cn, temp, force_k); 6. VectorSelfMultiply(force_k, (sin_theta / length_ji)); >From the comment i understand that the division in line 6 (3917 in forcefield.cpp) should be with length_jk and not length_ji . So, is the comment formula wrong or the code in line 6 (3917 in forcefield.cpp) ? Cheers, Thanasio -- View this message in context: http://forums.openbabel.org/MMFF94s-Is-that-a-bug-in-OOP-forces-tp4655997.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_feb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
