| 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" |
| 139 |
|
molToProcMap_.resize(nGlobalMols_); |
| 140 |
|
#endif |
| 141 |
|
|
| 142 |
< |
selectMan_ = new SelectionManager(nGlobalAtoms_ + nGlobalRigidBodies_); |
| 142 |
> |
selectMan_ = new SelectionManager(this); |
| 143 |
|
selectMan_->selectAll(); |
| 144 |
|
} |
| 145 |
|
|
| 754 |
|
return maxCutoffRadius; |
| 755 |
|
} |
| 756 |
|
|
| 757 |
< |
void SimInfo::setupCutoff() { |
| 757 |
< |
double rcut_; //cutoff radius |
| 758 |
< |
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 |
