| 47 |
|
* @version 1.0 |
| 48 |
|
*/ |
| 49 |
|
|
| 50 |
+ |
#ifdef IS_MPI |
| 51 |
+ |
#include <mpi.h> |
| 52 |
+ |
#endif |
| 53 |
|
#include <algorithm> |
| 54 |
|
#include <set> |
| 55 |
|
#include <map> |
| 64 |
|
#include "io/ForceFieldOptions.hpp" |
| 65 |
|
#include "brains/ForceField.hpp" |
| 66 |
|
#include "nonbonded/SwitchingFunction.hpp" |
| 64 |
– |
#ifdef IS_MPI |
| 65 |
– |
#include <mpi.h> |
| 66 |
– |
#endif |
| 67 |
|
|
| 68 |
|
using namespace std; |
| 69 |
|
namespace OpenMD { |
| 418 |
|
atomGroups.insert(map<int, set<int> >::value_type(sd->getGlobalIndex(), oneAtomSet)); |
| 419 |
|
} |
| 420 |
|
} |
| 421 |
+ |
|
| 422 |
|
|
| 423 |
|
for (bond= mol->beginBond(bondIter); bond != NULL; |
| 424 |
|
bond = mol->nextBond(bondIter)) { |
