--- trunk/src/lattice/Lattice.cpp	2005/04/12 21:27:33	482
+++ trunk/src/lattice/Lattice.cpp	2010/05/10 17:28:26	1442
@@ -1,4 +1,4 @@
- /*
+/*
  * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
  *
  * The University of Notre Dame grants you ("Licensee") a
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,103 +28,31 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
+ * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [4]  Vardeman & Gezelter, in progress (2009).                        
  */
  
 #include "lattice/Lattice.hpp"
-#include "lattice/LatticeFactory.hpp"
-#include "lattice/LatticeCreator.hpp"
 
-namespace oopse {
+namespace OpenMD{
+  void Lattice::getLatticePointsPos(std::vector<Vector3d>& latticePos, int nx, int ny, int nz){
 
-static LatticeCreator<FCCLattice> *FCCLatticeCreator = new LatticeCreator<FCCLattice>(FCCLatticeType);
+    latticePos.resize(nCellSites);
+                                                           
+    for( int i=0;i < nCellSites;i++){
 
-CubicLattice::CubicLattice(){
-  latticeParam = 1.0;
-  
-  cellLen[0] = latticeParam;
-  cellLen[1] = latticeParam;
-  cellLen[2] = latticeParam;
-  
-}
+      latticePos[i][0] = origin[0] + cellSitesPos[i][0] + cellLen[0] * (RealType(nx) - 0.5);
+      latticePos[i][1] = origin[1] + cellSitesPos[i][1] + cellLen[1] * (RealType(ny) - 0.5);
+      latticePos[i][2] = origin[2] + cellSitesPos[i][2] + cellLen[2] * (RealType(nz) - 0.5);    
+    }
 
- std::vector<double> CubicLattice::getLatticeConstant(){
-   std::vector<double> lc;
-  
-  lc.push_back(cellLen.x());
-  return lc;
-}
-
-void CubicLattice::setLatticeConstant(const  std::vector<double>& lc){
-  
-  if(lc.size() < 1){
-    std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector  is 0" << std::endl;
-    exit(1);
   }
-  else if (lc.size() > 1){
-    std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector  is " << lc.size() << std::endl;
-  }
-  
-  latticeParam = lc[0];
-  
-  cellLen[0] = latticeParam;
-  cellLen[1] = latticeParam;
-  cellLen[2] = latticeParam;
-  
-  update();
-}
 
-FCCLattice::FCCLattice() : CubicLattice(){
-  nCellSites = 4;
-  cellSitesPos.resize(nCellSites);
-  cellSitesOrt.resize(nCellSites);
-  update();
-
 }
-
-void FCCLattice::update(){
-
-  double cellLenOver2;
-  double oneOverRoot3;
-
-  cellLenOver2  = 0.5 * latticeParam;
-  oneOverRoot3 = 1.0 / sqrt(3.0);
-
-  // Molecule 1
-  cellSitesPos[0][0] = 0.0; 
-  cellSitesPos[0][1] = 0.0;
-  cellSitesPos[0][2] = 0.0;
-  
-   cellSitesOrt[0][0] = oneOverRoot3;
-   cellSitesOrt[0][1] = oneOverRoot3;
-   cellSitesOrt[0][2] = oneOverRoot3;
-
-  // Molecule 2  
-  cellSitesPos[1][0]   = 0.0;
-  cellSitesPos[1][1]   = cellLenOver2;
-  cellSitesPos[1][2]   = cellLenOver2;
-
-  cellSitesOrt[1][0] = -oneOverRoot3;
-  cellSitesOrt[1][1] = oneOverRoot3;
-  cellSitesOrt[1][2] = -oneOverRoot3;
-   
-  // Molecule 3
-  cellSitesPos[2][0]   = cellLenOver2;
-  cellSitesPos[2][1]   = cellLenOver2;
-  cellSitesPos[2][2]   = 0.0;
-
-  cellSitesOrt[2][0] = oneOverRoot3;
-  cellSitesOrt[2][1] = -oneOverRoot3;
-  cellSitesOrt[2][2] = -oneOverRoot3;
-
-  // Molecule 4
-
-  cellSitesPos[3][0]   = cellLenOver2;
-  cellSitesPos[3][1]   = 0.0;
-  cellSitesPos[3][2]   = cellLenOver2;
-
-  cellSitesOrt[3][0] = -oneOverRoot3;
-  cellSitesOrt[3][1] = oneOverRoot3;
-  cellSitesOrt[3][2] = oneOverRoot3;
-}
-
-}