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 |