| 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() { |
| 57 |
+ |
|
| 58 |
|
char* tempPath; |
| 59 |
|
tempPath = getenv("FORCE_PARAM_PATH"); |
| 60 |
< |
|
| 60 |
> |
|
| 61 |
|
if (tempPath == NULL) { |
| 62 |
< |
ffPath_ = "ORNULL(FRC_PATH)"; |
| 62 |
> |
//convert a macro from compiler to a string in c++ |
| 63 |
> |
STR_DEFINE(ffPath_, FRC_PATH ); |
| 64 |
|
} else { |
| 65 |
|
ffPath_ = tempPath; |
| 66 |
|
} |
| 68 |
– |
} |
| 69 |
– |
|
| 70 |
– |
|
| 71 |
– |
ForceField::~ForceField() { |
| 72 |
– |
deleteAtypes(); |
| 73 |
– |
deleteSwitch(); |
| 67 |
|
} |
| 68 |
|
|
| 69 |
|
AtomType* ForceField::getAtomType(const std::string &at) { |
| 622 |
|
return ffStream; |
| 623 |
|
} |
| 624 |
|
|
| 632 |
– |
void ForceField::setFortranForceOptions(){ |
| 633 |
– |
ForceOptions theseFortranOptions; |
| 634 |
– |
forceFieldOptions_.makeFortranOptions(theseFortranOptions); |
| 635 |
– |
setfForceOptions(&theseFortranOptions); |
| 636 |
– |
} |
| 625 |
|
} //end namespace OpenMD |
