| 41 |
|
|
| 42 |
|
|
| 43 |
|
#include "UseTheForce/CLAYFF.hpp" |
| 44 |
– |
#include "UseTheForce/DarkSide/lj_interface.h" |
| 44 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 45 |
|
#include "io/BaseAtomTypesSectionParser.hpp" |
| 46 |
|
#include "io/AtomTypesSectionParser.hpp" |
| 90 |
|
|
| 91 |
|
} |
| 92 |
|
} |
| 94 |
– |
at->makeFortranAtomType(); |
| 93 |
|
} |
| 94 |
|
|
| 97 |
– |
for (at = atomTypeCont_.beginType(i); at != NULL; |
| 98 |
– |
at = atomTypeCont_.nextType(i)) { |
| 99 |
– |
at->complete(); |
| 100 |
– |
} |
| 101 |
– |
|
| 102 |
– |
int isError = 0; |
| 103 |
– |
|
| 95 |
|
delete ffStream; |
| 96 |
|
|
| 97 |
|
} |
| 98 |
|
|
| 99 |
|
CLAYFF::~CLAYFF(){ |
| 109 |
– |
destroyLJTypes(); |
| 100 |
|
} |
| 101 |
|
} //end namespace OpenMD |