| 3 |
|
|
| 4 |
|
use atype_module, ONLY: new_atype |
| 5 |
|
use do_Forces, ONLY: init_FF, do_force_loop |
| 6 |
– |
use lj, ONLY: LJ_new_rcut |
| 6 |
|
use sticky_pair, ONLY: set_sticky_params |
| 7 |
|
use gb_pair, ONLY: set_gb_pair_params |
| 8 |
+ |
use eam, ONLY: newEAMtype |
| 9 |
|
external infoWrapper |
| 10 |
|
|
| 11 |
|
call infoWrapper(new_atype,init_FF,do_force_loop, & |
| 12 |
< |
LJ_new_rcut,set_sticky_params,set_gb_pair_params) |
| 12 |
> |
set_sticky_params,set_gb_pair_params,newEAMtype) |
| 13 |
|
|
| 14 |
|
end subroutine wrapForceField |
| 15 |
|
|
| 16 |
|
|
| 17 |
|
subroutine wrapSimMod(infoWrapper) |
| 18 |
< |
use simulation, only: simulationSetup, setBox_3d |
| 18 |
> |
use simulation, only: simulationSetup, setBox |
| 19 |
> |
use notifyCutoffs, only: cutoffNotify |
| 20 |
|
|
| 21 |
|
external infoWrapper |
| 22 |
|
|
| 23 |
< |
call infoWrapper( simulationSetup, setBox_3d ) |
| 23 |
> |
call infoWrapper( simulationSetup, setBox, cutoffNotify ) |
| 24 |
|
|
| 25 |
|
end subroutine wrapSimMod |
| 26 |
|
|
