56 |
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#include "UseTheForce/notifyCutoffs_interface.h" |
57 |
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#include "utils/MemoryUtils.hpp" |
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#include "utils/simError.h" |
59 |
+ |
#include "selection/SelectionManager.hpp" |
60 |
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|
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#ifdef IS_MPI |
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#include "UseTheForce/mpiComponentPlan.h" |
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nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), |
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nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0), |
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nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0), |
76 |
< |
sman_(NULL), fortranInitialized_(false) { |
76 |
> |
sman_(NULL), fortranInitialized_(false), selectMan_(NULL) { |
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|
78 |
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|
79 |
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std::vector<std::pair<MoleculeStamp*, int> >::iterator i; |
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#ifdef IS_MPI |
139 |
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molToProcMap_.resize(nGlobalMols_); |
140 |
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#endif |
141 |
< |
|
141 |
> |
|
142 |
> |
selectMan_ = new SelectionManager(this); |
143 |
> |
selectMan_->selectAll(); |
144 |
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} |
145 |
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|
146 |
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SimInfo::~SimInfo() { |
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delete sman_; |
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delete simParams_; |
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delete forceField_; |
154 |
< |
|
154 |
> |
delete selectMan_; |
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} |
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|
157 |
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int SimInfo::getNGlobalConstraints() { |
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return maxCutoffRadius; |
755 |
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} |
756 |
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|
757 |
< |
void SimInfo::setupCutoff() { |
755 |
< |
double rcut_; //cutoff radius |
756 |
< |
double rsw_; //switching radius |
757 |
> |
void SimInfo::getCutoff(double& rcut, double& rsw) { |
758 |
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|
759 |
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if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) { |
760 |
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|
800 |
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} |
801 |
|
|
802 |
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} |
803 |
< |
|
803 |
> |
} |
804 |
> |
|
805 |
> |
void SimInfo::setupCutoff() { |
806 |
> |
getCutoff(rcut_, rsw_); |
807 |
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double rnblist = rcut_ + 1; // skin of neighbor list |
808 |
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|
809 |
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//Pass these cutoff radius etc. to fortran. This function should be called once and only once |