CodeUniverse · package
FreeSASA
all-atom radius gradient of total solvent-accessible area
AD speed-up on the same differentiation workload (against finite differences) Speed-up: 223.8×
High-dimensional demo
all-atom radius gradient of total solvent-accessible area
Supplied demo scenario wording.
FD components requested 1 – 256 · AD components 602
View demo measurements
| Measure | Value |
|---|---|
| AD median (s) | 0.002621249994263053 |
| FD median (s) | 0.586751832976006 |
| FD / AD | 223.84428584079686 |
| Max scaled error | 2.777030383427359e-9 |
| AD components | 602 |
| FD components requested | 256 |
| AD parameters | 256 |
| Repeats | 5 |
| FD components requested | AD median (s) | FD median (s) | FD / AD | Max scaled error | AD components |
|---|---|---|---|---|---|
| 1 | 602 | 0.0026494580088183284 | 0.002394124981947243 | 0.9036282039491673 | 6.353932965584571e-11 |
| 2 | 602 | 0.002581625012680888 | 0.004668749985285103 | 1.8084539630474221 | 1.1550215210545969e-10 |
| 4 | 602 | 0.0025816659908741713 | 0.009692416992038488 | 3.75432647999386 | 1.1550215210545969e-10 |
| 8 | 602 | 0.0025652500335127115 | 0.018613000051118433 | 7.255822944335302 | 7.282012053571239e-10 |
| 16 | 602 | 0.002518041990697384 | 0.03758858307264745 | 14.927703037325884 | 1.799565940707737e-9 |
| 32 | 602 | 0.002562458044849336 | 0.07503912504762411 | 29.28404045422572 | 1.799565940707737e-9 |
| 64 | 602 | 0.0025839159497991204 | 0.14750520803499967 | 57.085915680216715 | 1.799565940707737e-9 |
| 128 | 602 | 0.0025950419949367642 | 0.2910547920037061 | 112.15802772039476 | 1.799565940707737e-9 |
| 256 | 602 | 0.002621249994263053 | 0.586751832976006 | 223.84428584079686 | 2.777030383427359e-9 |
One-direction performance audit
View audit measurements
| Demo scenario | Problem size | Repeats | AD median (s) | FD median (s) | FD / AD | Relative error | Supplied verdict |
|---|---|---|---|---|---|---|---|
| all-atom radius gradient of total solvent-accessible area | — | — | 0.740489 | 0.00278775 | 0.003765 | — | — |
| all-atom radius gradient of total solvent-accessible area | — | — | 0.0021500001 | 0.002376333 | 1.105271577 | — | — |
FD/AD > 1 means automatic differentiation is faster; FD/AD < 1 means the finite-difference comparison is faster. One direction only, measured inside the package's own case.