the HackaMol::Molecule->gt does not set the t attribute about p5-hackamol HOT 2 CLOSED

this is tricky. The gt method is provided by the AtomGroupRole and the t attribute is provided by the PhysVecMVR role. HackaMol::Molecule consumes both roles, where as another group of atoms (bond, angle, dihedral) does not consume the PhysVecMVR role and does not have t.

Thus, when a molecule calls the gt method, it changes the t for all atoms, but not itself. I think gt for Molecule should indeed set the t on itself.

from p5-hackamol.

After taking a closer look, I think leaving it as it is makes sense. The t attribute calls gt for a molecule. So the molecule t method will set itself and all atoms within the molecule. when using molecules use t for everything. Trying to set t from the gt call will fall into an endless loop of despair.

from p5-hackamol.