| 42 |
|
* |
| 43 |
|
* Created by Charles F. Vardeman II on 17 Feb 2006. |
| 44 |
|
* @author Charles F. Vardeman II |
| 45 |
< |
* @version $Id: shapedLattice.cpp,v 1.2 2006-03-27 16:03:50 chuckv Exp $ |
| 45 |
> |
* @version $Id: shapedLattice.cpp,v 1.4 2006-05-17 21:51:42 tim Exp $ |
| 46 |
|
* |
| 47 |
|
*/ |
| 48 |
|
|
| 53 |
|
#include "lattice/LatticeFactory.hpp" |
| 54 |
|
|
| 55 |
|
namespace oopse{ |
| 56 |
< |
shapedLattice::shapedLattice(double latticeConstant, |
| 56 |
> |
shapedLattice::shapedLattice(RealType latticeConstant, |
| 57 |
|
std::string latticeType) { |
| 58 |
|
latticeConstant_ = latticeConstant; |
| 59 |
|
latticeType_ = latticeType; |
| 65 |
|
} |
| 66 |
|
|
| 67 |
|
//Set the lattice constant |
| 68 |
< |
std::vector<double> lc; |
| 68 |
> |
std::vector<RealType> lc; |
| 69 |
|
lc.push_back(latticeConstant_); |
| 70 |
|
simpleLattice_->setLatticeConstant(lc); |
| 71 |
|
} |
| 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++) { |
| 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 |
|
} |
| 109 |
|
} |
| 110 |
|
} |
