| 50 |
|
#include "UseTheForce/ForceField.hpp" |
| 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) { |
| 255 |
|
|
| 256 |
|
} |
| 257 |
|
|
| 258 |
+ |
void ForceField::setFortranForceOptions(){ |
| 259 |
+ |
ForceOptions theseFortranOptions; |
| 260 |
+ |
forceFieldOptions_.makeFortranOptions(theseFortranOptions); |
| 261 |
+ |
setfForceOptions(&theseFortranOptions); |
| 262 |
+ |
} |
| 263 |
|
} //end namespace oopse |