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; |
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() { |