| 56 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
| 57 |
|
#include "utils/MemoryUtils.hpp" |
| 58 |
|
#include "utils/simError.h" |
| 59 |
+ |
#include "selection/SelectionManager.hpp" |
| 60 |
|
|
| 61 |
|
#ifdef IS_MPI |
| 62 |
|
#include "UseTheForce/mpiComponentPlan.h" |
| 73 |
|
nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
| 74 |
|
nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
| 75 |
|
nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
| 76 |
< |
sman_(NULL), fortranInitialized_(false) { |
| 76 |
> |
sman_(NULL), fortranInitialized_(false), selectMan_(NULL) { |
| 77 |
|
|
| 78 |
|
|
| 79 |
|
std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
| 109 |
|
|
| 110 |
|
//calculate atoms in rigid bodies |
| 111 |
|
int nAtomsInRigidBodies = 0; |
| 112 |
< |
int nRigidBodiesInStamp = molStamp->getNCutoffGroups(); |
| 112 |
> |
int nRigidBodiesInStamp = molStamp->getNRigidBodies(); |
| 113 |
|
|
| 114 |
|
for (int j=0; j < nRigidBodiesInStamp; j++) { |
| 115 |
|
rbStamp = molStamp->getRigidBody(j); |
| 138 |
|
#ifdef IS_MPI |
| 139 |
|
molToProcMap_.resize(nGlobalMols_); |
| 140 |
|
#endif |
| 141 |
< |
|
| 141 |
> |
|
| 142 |
> |
selectMan_ = new SelectionManager(this); |
| 143 |
> |
selectMan_->selectAll(); |
| 144 |
|
} |
| 145 |
|
|
| 146 |
|
SimInfo::~SimInfo() { |
| 151 |
|
delete sman_; |
| 152 |
|
delete simParams_; |
| 153 |
|
delete forceField_; |
| 154 |
< |
|
| 154 |
> |
delete selectMan_; |
| 155 |
|
} |
| 156 |
|
|
| 157 |
|
int SimInfo::getNGlobalConstraints() { |
