diff --git a/benchmarks/__init__.py b/benchmarks/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/benchmarks/time_guess_bonds.py b/benchmarks/time_guess_bonds.py new file mode 100644 index 0000000000..9f7a681604 --- /dev/null +++ b/benchmarks/time_guess_bonds.py @@ -0,0 +1,12 @@ +class TimeGuessBonds: + def setup(self): + import MDAnalysis as mda + from MDAnalysis.tests.datafiles import PSF, DCD + + self.u = mda.Universe(PSF, DCD) + + # Provide simple vdW radii (dummy but valid) + self.vdwradii = {atom.type: 1.5 + (i % 3)*0.1 for i, atom in enumerate(self.u.atoms)} + + def time_guess_bonds(self): + self.u.atoms.guess_bonds(vdwradii=self.vdwradii)