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root/group/trunk/OOPSE-4/src/lattice/shapedLattice.cpp
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Comparing trunk/OOPSE-4/src/lattice/shapedLattice.cpp (file contents):
Revision 2672 by chuckv, Fri Mar 17 16:11:30 2006 UTC vs.
Revision 2673 by chuckv, Mon Mar 27 16:03:50 2006 UTC

# Line 42 | Line 42
42   *
43   *  Created by Charles F. Vardeman II on 17 Feb 2006.
44   *  @author  Charles F. Vardeman II
45 < *  @version $Id: shapedLattice.cpp,v 1.1 2006-03-17 16:10:19 chuckv Exp $
45 > *  @version $Id: shapedLattice.cpp,v 1.2 2006-03-27 16:03:50 chuckv Exp $
46   *
47   */
48  
# Line 68 | Line 68 | namespace oopse{
68      std::vector<double> lc;
69      lc.push_back(latticeConstant_);
70                  simpleLattice_->setLatticeConstant(lc);
71 –    origin_[0]=0.0;
72 –    origin_[1]=0.0;
73 –    origin_[2]=0.0;
71          }
72          
73    
# Line 78 | Line 75 | namespace oopse{
75    void shapedLattice::setGridDimension(Vector3d dimension){
76      dimension_ = dimension;
77                  // Find number of unit cells in each direction
78 <                beginNx_ = -(int) ceil(dimension_[0]/latticeConstant_) ;
79 <                beginNy_ = -(int) ceil(dimension_[1]/latticeConstant_) ;
80 <                beginNz_ = -(int) ceil(dimension_[2]/latticeConstant_) ;    
81 <    endNx_ = (int) ceil(dimension_[0]/latticeConstant_);
82 <                endNy_ = (int) ceil(dimension_[1]/latticeConstant_);
83 <                endNz_ = (int) ceil(dimension_[2]/latticeConstant_);    
87 <    
78 >                beginNx_ = -(int) ceil(0.5*dimension_[0]/latticeConstant_) ;
79 >                beginNy_ = -(int) ceil(0.5*dimension_[1]/latticeConstant_) ;
80 >                beginNz_ = -(int) ceil(0.5*dimension_[2]/latticeConstant_) ;    
81 >    endNx_ = (int) ceil(0.5*dimension_[0]/latticeConstant_);
82 >                endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_);
83 >                endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_);    
84    }
85    
86    
87    
88 <  void shapedLattice::setGridDimension(Vector3d dimension, Vector3d origin){
93 <    dimension_ = dimension;
94 <    origin_ = origin;
95 <                // Find number of unit cells in each direction
96 <                beginNx_ = -(int) ceil(dimension_[0]/latticeConstant_) + (int) floor(origin[0]);
97 <                beginNy_ = -(int) ceil(dimension_[1]/latticeConstant_) + (int) floor(origin[1]);
98 <                beginNz_ = -(int) ceil(dimension_[2]/latticeConstant_) + (int) floor(origin[2]);    
99 <    endNx_ = (int) ceil(dimension_[0]/latticeConstant_) + (int) floor(origin[0]);
100 <                endNy_ = (int) ceil(dimension_[1]/latticeConstant_) + (int) floor(origin[1]);
101 <                endNz_ = (int) ceil(dimension_[2]/latticeConstant_) + (int) floor(origin[2]);    
102 <    
103 <  }
104 <  
105 <  std::vector<Vector3d> shapedLattice::getPoints(){
88 >    std::vector<Vector3d> shapedLattice::getPoints(){
89                          std::vector<Vector3d> latticePos;
90                          
91        int numMolPerCell = simpleLattice_->getNumSitesPerCell();
# Line 114 | Line 97 | namespace oopse{
97              
98              for(int l = 0; l < numMolPerCell; l++) {
99                
100 +              
101                if (isInterior(latticePos[l])){
102 <                coords_.push_back(latticePos[l]);
102 >                Vector3d myPoint = latticePos[l];
103 >                coords_.push_back(myPoint);
104                }
105              }
106            }

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