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Comparing trunk/src/lattice/shapedLattice.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1070 by gezelter, Sat Oct 14 20:21:26 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 1.4 2006-05-17 21:51:42 tim Exp $
45 > *  @version $Id: shapedLattice.cpp,v 1.5 2006-10-14 20:21:26 gezelter Exp $
46   *
47   */
48  
# Line 53 | Line 53 | namespace oopse{
53   #include "lattice/LatticeFactory.hpp"
54  
55   namespace oopse{
56 <        shapedLattice::shapedLattice(RealType latticeConstant,
56 >  shapedLattice::shapedLattice(RealType latticeConstant,
57                                 std::string latticeType) {
58 <                latticeConstant_ = latticeConstant;
59 <                latticeType_ = latticeType;
60 <                registerLattice();
61 <                simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType);
62 <                if (simpleLattice_ == NULL){
63 <                        std::cerr << "shapedLattice:: Error creating lattice" << std::endl;
64 <                        exit(1);
65 <                }
58 >    latticeConstant_ = latticeConstant;
59 >    latticeType_ = latticeType;
60 >    registerLattice();
61 >    simpleLattice_ = LatticeFactory::getInstance()->createLattice(latticeType);
62 >    if (simpleLattice_ == NULL){
63 >      std::cerr << "shapedLattice:: Error creating lattice" << std::endl;
64 >      exit(1);
65 >    }
66                  
67 <                //Set the lattice constant
67 >    //Set the lattice constant
68      std::vector<RealType> lc;
69      lc.push_back(latticeConstant_);
70 <                simpleLattice_->setLatticeConstant(lc);
71 <        }
72 <        
73 <  
74 <  
70 >    simpleLattice_->setLatticeConstant(lc);
71 >    sitesComputed_ = false;
72 >  }
73 >    
74    void shapedLattice::setGridDimension(Vector3d dimension){
75      dimension_ = dimension;
76 <                // Find number of unit cells in each direction
77 <                beginNx_ = -(int) ceil(0.5*dimension_[0]/latticeConstant_) ;
78 <                beginNy_ = -(int) ceil(0.5*dimension_[1]/latticeConstant_) ;
79 <                beginNz_ = -(int) ceil(0.5*dimension_[2]/latticeConstant_) ;    
76 >    // Find     number of unit cells in each direction
77 >    beginNx_ = -(int) ceil(0.5*dimension_[0]/latticeConstant_) ;
78 >    beginNy_ = -(int) ceil(0.5*dimension_[1]/latticeConstant_) ;
79 >    beginNz_ = -(int) ceil(0.5*dimension_[2]/latticeConstant_) ;    
80      endNx_ = (int) ceil(0.5*dimension_[0]/latticeConstant_);
81 <                endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_);
82 <                endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_);    
81 >    endNy_ = (int) ceil(0.5*dimension_[1]/latticeConstant_);
82 >    endNz_ = (int) ceil(0.5*dimension_[2]/latticeConstant_);  
83 >    sitesComputed_ = false;  
84    }
85    
86 <  
87 <  
88 <    std::vector<Vector3d> shapedLattice::getPoints(){
89 <                        std::vector<Vector3d> latticePos;
90 <                        
91 <      
92 <      std::vector<Vector3d> pointsOrt =  simpleLattice_->getLatticePointsOrt();
93 <      int numMolPerCell = simpleLattice_->getNumSitesPerCell();
94 <      for(int i = beginNx_; i < endNx_; i++) {    
95 <        for(int j = beginNy_; j < endNy_; j++) {      
96 <          for(int k = beginNz_; k < endNz_; k++) {
97 <            //get the position of the cell sites
98 <            simpleLattice_->getLatticePointsPos(latticePos, i, j, k);
99 <            
100 <            for(int l = 0; l < numMolPerCell; l++) {
101 <              
102 <              
103 <              if (isInterior(latticePos[l])){
104 <                Vector3d myPoint = latticePos[l];
105 <                Vector3d myOrt = pointsOrt[l];
106 <                coords_.push_back(myPoint);
107 <                coordsOrt_.push_back(myOrt);
108 <              }
86 >  void shapedLattice::findSites(){
87 >
88 >    sites_.clear();
89 >    orientations_.clear();
90 >
91 >    std::vector<Vector3d> latticePos;                        
92 >    std::vector<Vector3d> pointsOrt =  simpleLattice_->getLatticePointsOrt();
93 >    int numMolPerCell = simpleLattice_->getNumSitesPerCell();  
94 >
95 >    for(int i = beginNx_; i < endNx_; i++) {    
96 >      for(int j = beginNy_; j < endNy_; j++) {      
97 >        for(int k = beginNz_; k < endNz_; k++) {
98 >          //get the position of the cell sites
99 >          simpleLattice_->getLatticePointsPos(latticePos, i, j, k);            
100 >          for(int l = 0; l < numMolPerCell; l++) {              
101 >            if (isInterior(latticePos[l])){
102 >              Vector3d myPoint = latticePos[l];
103 >              Vector3d myOrt = pointsOrt[l];
104 >              sites_.push_back(myPoint);
105 >              orientations_.push_back(myOrt);
106              }
107            }
108          }
109        }
110 <      
111 <      return coords_;
112 <      
113 <                }      
110 >    }
111 >    sitesComputed_ = true;
112 >  }
113 >
114 >  std::vector<Vector3d> shapedLattice::getSites() {
115 >    if (!sitesComputed_) {
116 >      findSites();
117 >    }
118 >    return sites_;
119 >  }
120 >
121 >  std::vector<Vector3d> shapedLattice::getOrientations() {
122 >    if (!sitesComputed_) {
123 >      findSites();
124 >    }
125 >    return orientations_;
126 >  }
127   }

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