| 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() { |
| 754 |
|
return maxCutoffRadius; |
| 755 |
|
} |
| 756 |
|
|
| 757 |
< |
void SimInfo::setupCutoff() { |
| 755 |
< |
double rcut_; //cutoff radius |
| 756 |
< |
double rsw_; //switching radius |
| 757 |
> |
void SimInfo::getCutoff(double& rcut, double& rsw) { |
| 758 |
|
|
| 759 |
|
if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { |
| 760 |
|
|
| 800 |
|
} |
| 801 |
|
|
| 802 |
|
} |
| 803 |
< |
|
| 803 |
> |
} |
| 804 |
> |
|
| 805 |
> |
void SimInfo::setupCutoff() { |
| 806 |
> |
getCutoff(rcut_, rsw_); |
| 807 |
|
double rnblist = rcut_ + 1; // skin of neighbor list |
| 808 |
|
|
| 809 |
|
//Pass these cutoff radius etc. to fortran. This function should be called once and only once |
