- 21 May, 2020 2 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
- 18 May, 2020 2 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
- 15 May, 2020 3 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
- 13 May, 2020 3 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
- 12 May, 2020 4 commits
-
-
Francois Gygi committed
-
Implement the transfroms and mapping steps in separate functions. Update testFourierTransform and timers.
Francois Gygi committed -
Francois Gygi committed
-
Functions performing the various mappings and transposes are moved to BasisMapping.
Francois Gygi committed
-
- 11 May, 2020 1 commit
-
-
The name switch makes the function names consistent with fwd and bwd transforms in FourierTransform
Francois Gygi committed
-
- 08 May, 2020 11 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
The change of sign makes the value of the force consistent with the definition of the force ( -grad(E) ) A positive value of the constraint force tends to increase the constraint value. The change of sign of PairForce makes it such that a positive PairForce value tends to increase the bond length. The value of the PairForce needed to compensate for a distance constraint is opposite to the force acting on the constraint.
Francois Gygi committed -
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
- 07 May, 2020 1 commit
-
-
Francois Gygi committed
-
- 02 May, 2020 12 commits
-
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Francois Gygi committed
-
Add calculation of eigenvalues and eigenfunctions. Modify command syntax to include optional energy range, optional gaussian width. Changed parameter de to const value (0.01).
Francois Gygi committed
-
- 27 Apr, 2020 1 commit
-
-
Francois Gygi committed
-