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Searched refs:calcEnergyWithPos (Results 1 – 2 of 2) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/
H A DPyForceField.h50 double calcEnergyWithPos(const python::object &pos = python::object());
52 double calcEnergy() { return calcEnergyWithPos(); } in calcEnergy()
H A DForceField.cpp126 double PyForceField::calcEnergyWithPos(const python::object &pos) { in calcEnergyWithPos() function in PyForceField
305 … (double (PyForceField::*)(const python::object &) const) &PyForceField::calcEnergyWithPos, in BOOST_PYTHON_MODULE()