pele.storage.Database.addTransitionState#
- Database.addTransitionState(energy, coords, min1, min2, commit=True, eigenval=None, eigenvec=None, pgorder=None, fvib=None)[source]#
Add transition state object
- Parameters:
- energyfloat
energy of transition state
- coordsnumpy array
coordinates of transition state
- min1, min2Minimum
minima on either side of the transition states
- eigenvalfloat
the eigenvalue (curvature) across the transition state
- eigenvecnumpy array
the eigenvector associated with eigenval
- commitbool
commit changes to sql database
- Returns:
- tsTransitionState
the transition state object (not necessarily new)