Searched refs:snapshotFreq (Results 1 – 5 of 5) sorted by relevance
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/Optimizer/ |
H A D | BFGSOpt.h | 189 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)) {
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/ |
H A D | ForceField.h | 155 int minimize(unsigned int snapshotFreq, RDKit::SnapshotVect *snapshotVect,
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H A D | ForceField.cpp | 269 int ForceField::minimize(unsigned int snapshotFreq, in minimize() argument 290 gCalc, snapshotFreq, snapshotVect, energyTol, maxIts); in minimize()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/ |
H A D | PyForceField.h | 63 boost::python::tuple minimizeTrajectory(unsigned int snapshotFreq, int maxIts,
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H A D | ForceField.cpp | 185 python::tuple PyForceField::minimizeTrajectory(unsigned int snapshotFreq, int maxIts, double forceT… in minimizeTrajectory() argument 188 int resInt = this->field->minimize(snapshotFreq, &snapshotVect, in minimizeTrajectory()
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