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root/group/trunk/OOPSE-3.0/src/brains/SimInfo.cpp
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Comparing trunk/OOPSE-3.0/src/brains/SimInfo.cpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2010 by tim, Sun Feb 13 20:05:42 2005 UTC

# Line 56 | Line 56
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"
# Line 72 | Line 73 | SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*,
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;
# Line 108 | Line 109 | SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*,
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);
# Line 137 | Line 138 | SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*,
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() {
# Line 148 | Line 151 | SimInfo::~SimInfo() {
151      delete sman_;
152      delete simParams_;
153      delete forceField_;
154 <
154 >    delete selectMan_;
155   }
156  
157   int SimInfo::getNGlobalConstraints() {
# Line 751 | Line 754 | double SimInfo::calcMaxCutoffRadius() {
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          
# Line 799 | Line 800 | void SimInfo::setupCutoff() {
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

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