| 69 |
|
public :: newShapeType |
| 70 |
|
public :: complete_Shape_FF |
| 71 |
|
public :: destroyShapeTypes |
| 72 |
+ |
public :: getShapeCut |
| 73 |
|
|
| 74 |
|
type, private :: Shape |
| 75 |
|
integer :: atid |
| 384 |
|
! end do |
| 385 |
|
|
| 386 |
|
end subroutine complete_Shape_FF |
| 387 |
+ |
|
| 388 |
+ |
function getShapeCut(atomID) result(cutValue) |
| 389 |
+ |
integer, intent(in) :: atomID |
| 390 |
+ |
real(kind=dp) :: cutValue, whoopdedoo |
| 391 |
|
|
| 392 |
+ |
!! this is just a placeholder for a cutoff value, hopefully we'll |
| 393 |
+ |
!! develop a method to calculate a sensible value |
| 394 |
+ |
whoopdedoo = 9.0_dp |
| 395 |
+ |
|
| 396 |
+ |
cutValue = whoopdedoo |
| 397 |
+ |
|
| 398 |
+ |
end function getShapeCut |
| 399 |
+ |
|
| 400 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 401 |
|
pot, A, f, t, do_pot) |
| 402 |
|
|
