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Analyzed 11 months ago. based on code collected 11 months ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Jan 20, 2023 — Jan 20, 2024 Showing page 5 of 38 Search / Filter on:
Rename Molecule::fragment(Atom) to fragmentForAtom(Atom)	kylelutz as Kyle Lutz	More...				over 12 years ago
Change MoleculeGeometryOptimizer::step() to return void	kylelutz as Kyle Lutz	More...				over 12 years ago
Add MoleculeGeometryOptimizer::converged() method	kylelutz as Kyle Lutz	More...				over 12 years ago
Rename the molecular-mass descriptor to mass	kylelutz as Kyle Lutz	More...				over 12 years ago
Rewrite McdlReader using the STL	kylelutz as Kyle Lutz	More...				over 12 years ago
Rewrite TxyzFileFormat using the STL	kylelutz as Kyle Lutz	More...				over 12 years ago
Change AtomTyper to always use std::string	kylelutz as Kyle Lutz	More...				over 12 years ago
Rename conversion tests to roundtrip	kylelutz as Kyle Lutz	More...				over 12 years ago
Fix example code in MolecularSurface documentation	kylelutz as Kyle Lutz	More...				over 12 years ago
Add html-formula line format	kylelutz as Kyle Lutz	More...				over 12 years ago
Fix issues when compiling with Real as float	kylelutz as Kyle Lutz	More...				over 12 years ago
Remove the Molecule::rotate() method	kylelutz as Kyle Lutz	More...				over 12 years ago
Add CartesianCoordinates::rotate() method	kylelutz as Kyle Lutz	More...				over 12 years ago
Add spaced-formula line format	kylelutz as Kyle Lutz	More...				over 12 years ago
Remove old calculations when topology changes in ForceField	kylelutz as Kyle Lutz	More...				over 12 years ago
Rename PartialChargePredictor to PartialChargeModel	kylelutz as Kyle Lutz	More...				over 12 years ago
Change ForceField to use Topology	kylelutz as Kyle Lutz	More...				over 12 years ago
Add static typeToElement() method to MmffAtomTyper	kylelutz as Kyle Lutz	More...				over 12 years ago
Add MmffAtomTyper::type() method override	kylelutz as Kyle Lutz	More...				over 12 years ago
Add UffAtomTyper::bondedInteractionType() method	kylelutz as Kyle Lutz	More...				over 12 years ago
Add TopologyBuilder class	kylelutz as Kyle Lutz	More...				over 12 years ago
Add support for interaction types in AtomTyper	kylelutz as Kyle Lutz	More...				over 12 years ago
Add support for interaction types in Topology	kylelutz as Kyle Lutz	More...				over 12 years ago
Change ForceField::calculationCount() to return size_t	kylelutz as Kyle Lutz	More...				over 12 years ago
Change ForceField::energy() to take coordinates	kylelutz as Kyle Lutz	More...				over 12 years ago
Improve maximumMapping() performance with single fragments	kylelutz as Kyle Lutz	More...				over 12 years ago
Change UFF energy example to use std::iostream's	kylelutz as Kyle Lutz	More...				over 12 years ago
Fix Variant conversion from long to float/double	kylelutz as Kyle Lutz	More...				over 12 years ago
Add CartesianCoordinates::operator[] overload	kylelutz as Kyle Lutz	More...				over 12 years ago
Add *Async() methods	kylelutz as Kyle Lutz	More...				over 12 years ago

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