51 |
|
#include "UseTheForce/ForceField.hpp" |
52 |
|
#include "utils/simError.h" |
53 |
|
#include "utils/Tuple.hpp" |
54 |
– |
#include "UseTheForce/DarkSide/atype_interface.h" |
55 |
– |
#include "UseTheForce/DarkSide/fForceOptions_interface.h" |
56 |
– |
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
54 |
|
namespace OpenMD { |
55 |
|
|
56 |
|
ForceField::ForceField() { |
64 |
|
} else { |
65 |
|
ffPath_ = tempPath; |
66 |
|
} |
70 |
– |
} |
71 |
– |
|
72 |
– |
|
73 |
– |
ForceField::~ForceField() { |
74 |
– |
deleteAtypes(); |
75 |
– |
deleteSwitch(); |
67 |
|
} |
68 |
|
|
69 |
|
AtomType* ForceField::getAtomType(const std::string &at) { |
622 |
|
return ffStream; |
623 |
|
} |
624 |
|
|
634 |
– |
void ForceField::setFortranForceOptions(){ |
635 |
– |
ForceOptions theseFortranOptions; |
636 |
– |
forceFieldOptions_.makeFortranOptions(theseFortranOptions); |
637 |
– |
setfForceOptions(&theseFortranOptions); |
638 |
– |
} |
625 |
|
} //end namespace OpenMD |