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Searched refs:snapshotFreq (Results 1 – 5 of 5) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Optimizer/
H A DBFGSOpt.h189 GradientFunctor gradFunc, unsigned int snapshotFreq,
208 snapshotFreq = std::min(snapshotFreq, maxIts);
251 if (snapshotVect && snapshotFreq) {
275 if (snapshotVect && snapshotFreq) {
354 if (snapshotVect && snapshotFreq && !(iter % snapshotFreq)) {
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/
H A DForceField.h155 int minimize(unsigned int snapshotFreq, RDKit::SnapshotVect *snapshotVect,
H A DForceField.cpp269 int ForceField::minimize(unsigned int snapshotFreq, in minimize() argument
290 gCalc, snapshotFreq, snapshotVect, energyTol, maxIts); in minimize()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/
H A DPyForceField.h63 boost::python::tuple minimizeTrajectory(unsigned int snapshotFreq, int maxIts,
H A DForceField.cpp185 python::tuple PyForceField::minimizeTrajectory(unsigned int snapshotFreq, int maxIts, double forceT… in minimizeTrajectory() argument
188 int resInt = this->field->minimize(snapshotFreq, &snapshotVect, in minimizeTrajectory()