51 |
|
#include "utils/simError.h" |
52 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
53 |
|
#include "UseTheForce/DarkSide/fForceOptions_interface.h" |
54 |
+ |
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
55 |
|
namespace oopse { |
56 |
|
|
57 |
|
ForceField::ForceField() { |
69 |
|
|
70 |
|
ForceField::~ForceField() { |
71 |
|
deleteAtypes(); |
72 |
+ |
deleteSwitch(); |
73 |
|
} |
74 |
|
|
75 |
|
AtomType* ForceField::getAtomType(const std::string &at) { |
189 |
|
return torsionTypeCont_.add(keys, torsionType); |
190 |
|
} |
191 |
|
|
192 |
< |
double ForceField::getRcutFromAtomType(AtomType* at) { |
192 |
> |
RealType ForceField::getRcutFromAtomType(AtomType* at) { |
193 |
|
/**@todo */ |
194 |
|
GenericData* data; |
195 |
< |
double rcut = 0.0; |
195 |
> |
RealType rcut = 0.0; |
196 |
|
|
197 |
|
if (at->isLennardJones()) { |
198 |
|
data = at->getPropertyByName("LennardJones"); |