| 12 |
|
#include "UseTheForce/ForceFields.hpp" |
| 13 |
|
#include "primitives/SRI.hpp" |
| 14 |
|
#include "utils/simError.h" |
| 15 |
+ |
#include "types/AtomType.hpp" |
| 16 |
|
#include "types/DirectionalAtomType.hpp" |
| 17 |
|
#include "UseTheForce/DarkSide/lj_interface.h" |
| 18 |
|
#include "UseTheForce/DarkSide/charge_interface.h" |
| 396 |
|
atomStruct atomInfo; |
| 397 |
|
directionalStruct directionalInfo; |
| 398 |
|
fpos_t *atomPos; |
| 398 |
– |
|
| 399 |
|
AtomType* at; |
| 400 |
|
|
| 401 |
|
atomInfo.last = 1; // initialize last to have the last set. |
| 544 |
|
while( currentAtomType != NULL ){ |
| 545 |
|
if( currentAtomType->name[0] != '\0' ){ |
| 546 |
|
if (currentAtomType->isDirectional) |
| 547 |
< |
DirectionalAtomType* at = new DirectionalAtomType(); |
| 547 |
> |
at = new DirectionalAtomType(); |
| 548 |
|
else |
| 549 |
< |
AtomType* at = new AtomType(); |
| 550 |
< |
|
| 549 |
> |
at = new AtomType(); |
| 550 |
> |
|
| 551 |
|
if (currentAtomType->isLJ) { |
| 552 |
|
at->setLennardJones(); |
| 553 |
|
} |
