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 |
|
} |