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 |
|
|