| 42 |
|
module notifyCutoffs |
| 43 |
|
|
| 44 |
|
use definitions |
| 45 |
< |
use doForces, only: createRCuts |
| 45 |
> |
use doForces, only: setDefaultCutoffs |
| 46 |
|
use reaction_field, only: setCutoffsRF |
| 47 |
< |
use lj, only: setCutoffLJ |
| 47 |
> |
use lj, only: setLJDefaultCutoff |
| 48 |
|
use eam, only: setCutoffEAM |
| 49 |
|
use switcheroo, only: set_switch |
| 50 |
|
use status |
| 56 |
|
|
| 57 |
|
#define __FORTRAN90 |
| 58 |
|
#include "UseTheForce/fSwitchingFunction.h" |
| 59 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
| 60 |
|
|
| 61 |
|
public::cutoffNotify |
| 62 |
|
|
| 108 |
|
|
| 109 |
|
endif |
| 110 |
|
|
| 111 |
< |
call createRCuts( rlist ) |
| 111 |
> |
call setDefaultCutoffs(rcut, rsw, rlist, TRADITIONAL_CUTOFF_POLICY) |
| 112 |
|
call setCutoffsRF( rcut, rsw ) |
| 113 |
< |
call setCutoffLJ( rcut, do_shift, localError ) |
| 113 |
> |
call setLJDefaultCutoff( rcut, do_shift ) |
| 114 |
|
call setCutoffEAM( rcut, localError) |
| 115 |
|
call set_switch(GROUP_SWITCH, rsw, rcut) |
| 116 |
|
|
| 117 |
+ |
if (localError /= 0) then |
| 118 |
+ |
write(errMsg, *) 'An error has occured in setting the default cutoff' |
| 119 |
+ |
call handleError("cutoffNotify", errMsg) |
| 120 |
+ |
end if |
| 121 |
+ |
|
| 122 |
+ |
|
| 123 |
|
end subroutine cutoffNotify |
| 124 |
|
|
| 125 |
|
end module notifyCutoffs |
