ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-2.0/src/brains/SimInfo.cpp
(Generate patch)

Comparing trunk/OOPSE-2.0/src/brains/SimInfo.cpp (file contents):
Revision 1976 by tim, Fri Feb 4 22:44:15 2005 UTC vs.
Revision 2012 by tim, Sun Feb 13 20:36:24 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 138 | Line 139 | SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*,
139      molToProcMap_.resize(nGlobalMols_);
140   #endif
141  
142 <    selectMan_ = new SelectionManager(nGlobalAtoms_ + nGlobalRigidBodies_);
142 >    selectMan_ = new SelectionManager(this);
143      selectMan_->selectAll();
144   }
145  
# Line 753 | Line 754 | void SimInfo::setupCutoff() {
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          
# Line 766 | Line 765 | void SimInfo::setupCutoff() {
765                  "\tfor the cutoffRadius.\n");
766              painCave.isFatal = 0;
767              simError();
768 <            rcut_ = 15.0;
768 >            rcut = 15.0;
769          } else{
770 <            rcut_ = simParams_->getRcut();
770 >            rcut = simParams_->getRcut();
771          }
772  
773          if (!simParams_->haveRsw()){
# Line 778 | Line 777 | void SimInfo::setupCutoff() {
777                  "\t0.95 * cutoffRadius for the switchingRadius\n");
778              painCave.isFatal = 0;
779              simError();
780 <            rsw_ = 0.95 * rcut_;
780 >            rsw = 0.95 * rcut;
781          } else{
782 <            rsw_ = simParams_->getRsw();
782 >            rsw = simParams_->getRsw();
783          }
784  
785      } else {
# Line 788 | Line 787 | void SimInfo::setupCutoff() {
787          //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
788          
789          if (simParams_->haveRcut()) {
790 <            rcut_ = simParams_->getRcut();
790 >            rcut = simParams_->getRcut();
791          } else {
792              //set cutoff radius to the maximum cutoff radius based on atom types in the whole system
793 <            rcut_ = calcMaxCutoffRadius();
793 >            rcut = calcMaxCutoffRadius();
794          }
795  
796          if (simParams_->haveRsw()) {
797 <            rsw_  = simParams_->getRsw();
797 >            rsw  = simParams_->getRsw();
798          } else {
799 <            rsw_ = rcut_;
799 >            rsw = rcut;
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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines