| 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 { |
| 372 |
|
|
| 373 |
|
void SimInfo::addInteractionPairs(Molecule* mol) { |
| 374 |
|
ForceFieldOptions& options_ = forceField_->getForceFieldOptions(); |
| 375 |
+ |
vector<Atom*>::iterator atomIter; |
| 376 |
|
vector<Bond*>::iterator bondIter; |
| 377 |
|
vector<Bend*>::iterator bendIter; |
| 378 |
|
vector<Torsion*>::iterator torsionIter; |
| 379 |
|
vector<Inversion*>::iterator inversionIter; |
| 380 |
+ |
Atom* atom; |
| 381 |
|
Bond* bond; |
| 382 |
|
Bend* bend; |
| 383 |
|
Torsion* torsion; |
| 420 |
|
atomGroups.insert(map<int, set<int> >::value_type(sd->getGlobalIndex(), oneAtomSet)); |
| 421 |
|
} |
| 422 |
|
} |
| 423 |
+ |
|
| 424 |
|
|
| 425 |
|
for (bond= mol->beginBond(bondIter); bond != NULL; |
| 426 |
|
bond = mol->nextBond(bondIter)) { |
