| 96 |
|
|
| 97 |
|
end module atype_module |
| 98 |
|
|
| 99 |
– |
! provide interface for c calls.... |
| 100 |
– |
|
| 101 |
– |
subroutine makeatype(atp, status) |
| 102 |
– |
|
| 103 |
– |
use atype_module, ONLY: new_atype |
| 104 |
– |
|
| 105 |
– |
#define __FORTRAN90 |
| 106 |
– |
#include "types/AtomTypeProperties.h" |
| 107 |
– |
|
| 108 |
– |
type(AtomTypeProperties), intent(in) :: atp |
| 109 |
– |
integer, intent(inout) :: status |
| 110 |
– |
|
| 111 |
– |
integer :: ident |
| 112 |
– |
logical :: is_Directional, is_LennardJones, is_Electrostatic |
| 113 |
– |
logical :: is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM |
| 114 |
– |
logical :: is_Shape, is_FLARB |
| 115 |
– |
|
| 116 |
– |
ident = atp%ident |
| 117 |
– |
is_Directional = (atp%is_Directional .ne. 0) |
| 118 |
– |
is_LennardJones = (atp%is_LennardJones .ne. 0) |
| 119 |
– |
is_Electrostatic = (atp%is_Charge .ne. 0) .or. (atp%is_Dipole .ne. 0) .and. & |
| 120 |
– |
(atp%is_Quadrupole .ne. 0) |
| 121 |
– |
|
| 122 |
– |
is_Charge = (atp%is_Charge .ne. 0) |
| 123 |
– |
is_Dipole = (atp%is_Dipole .ne. 0) |
| 124 |
– |
is_Sticky = (atp%is_Sticky .ne. 0) |
| 125 |
– |
is_GayBerne = (atp%is_GayBerne .ne. 0) |
| 126 |
– |
is_EAM = (atp%is_EAM .ne. 0) |
| 127 |
– |
is_Shape = (atp%is_Shape .ne. 0) |
| 128 |
– |
is_FLARB = (atp%is_FLARB .ne. 0) |
| 129 |
– |
|
| 130 |
– |
call new_atype(ident, is_Directional, is_LennardJones, is_Electrostatic, & |
| 131 |
– |
is_Charge, is_Dipole, is_Sticky, is_GayBerne, is_EAM, is_Shape, & |
| 132 |
– |
is_FLARB, status) |
| 133 |
– |
|
| 134 |
– |
end subroutine |
