mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
6c373ef11f
(i.e., equilibrium distances/angles and force constants) from UFF and MMFF in response to two requests recently appeared on the RDKit-discuss mailing list: http://sourceforge.net/p/rdkit/mailman/message/32953737/ http://sourceforge.net/p/rdkit/mailman/message/32880156/ - did some clean up on the MMFF code - NB there are two ABI changes: 1) StretchBendContrib(ForceField *owner, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const MMFFStbn *mmffStbnParams, const MMFFAngle *mmffAngleParams, const MMFFBond *mmffBondParams1, const MMFFBond *mmffBondParams2); previously was: StretchBendContrib(ForceField *owner, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const std::pair<bool, const MMFFStbn *> mmffStbnParams, const MMFFAngle *mmffAngleParams, const MMFFBond *mmffBondParams1, const MMFFBond *mmffBondParams2); 2) std::pair<double, double> calcStbnForceConstants(const MMFFStbn *mmffStbnParams); previously was: std::pair<double, double> calcStbnForceConstants (const std::pair<bool, const MMFFStbn *> mmffStbnParams); The two changes are NOT mandatory - however, both the StretchBendContrib constructor and calcStbnForceConstants(), though public, are basically "internal" method that most likely no-one has ever invoked. Given that the current API is MUCH better and cleaner, I would really advise for the new version.