--- trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp	2003/08/18 20:59:47	700
+++ trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp	2003/10/24 17:36:18	817
@@ -11,6 +11,9 @@ Lattice::Lattice(int latticeType, double latticeParame
   latticePosY = NULL;
   latticePosZ = NULL;
 
+  startX = 0.0;
+  startY = 0.0;
+  startZ = 0.0;
 
   switch(latticeType){
     
@@ -30,6 +33,11 @@ Lattice::Lattice(int latticeType, double latticeParame
     hasError = createHcpWaterLattice(latticeParameter);
     break;
 
+  case ORTHORHOMBIC_LATTICE_TYPE:
+    hasError = createFccLattice(latticeParameter);
+    break;
+
+
   default:
     //simerror here.....
     ;
@@ -42,7 +50,37 @@ Lattice::Lattice(int latticeType, double latticeParame
   return;
 }
 
+Lattice::Lattice(int latticeType, double latticeParameters[3]){
+  int hasError;
 
+  latticePosX = NULL;
+  latticePosY = NULL;
+  latticePosZ = NULL;
+
+  startX = 0.0;
+  startY = 0.0;
+  startZ = 0.0;
+
+  switch(latticeType){
+    
+  case ORTHORHOMBIC_LATTICE_TYPE:
+    hasError = createOrthorhombicLattice(latticeParameters);
+    break;
+
+
+  default:
+    //simerror here.....
+    ;
+  }
+  
+  latticePosX = new double[nCellSites];
+  latticePosY = new double[nCellSites];
+  latticePosZ = new double[nCellSites];
+  
+  return;
+}
+
+
 Lattice::~Lattice(void){
   if (latticePosX != NULL) delete[] latticePosX;
   if (latticePosY != NULL) delete[] latticePosY;
@@ -54,7 +92,9 @@ Lattice::~Lattice(void){
    double cell2;
    double rroot3;
    
-   cellLength = latticeParameter;
+   cellLengthX = latticeParameter;
+   cellLengthY = latticeParameter;
+   cellLengthZ = latticeParameter;
 
    cell2  = 0.5 * latticeParameter;
    rroot3 = 1.0 / sqrt(3.0);
@@ -105,6 +145,65 @@ Lattice::~Lattice(void){
  }
 
 
+ int Lattice::createOrthorhombicLattice(double latticeParameters[3]){
+   double cell2;
+   double rroot3;
+   
+   cellLengthX = latticeParameter[0];
+   cellLengthY = latticeParameter[1];
+   cellLengthZ = latticeParameter[2];
+
+   cellx2  = 0.5 * latticeParameter[0];
+   cellx2  = 0.5 * latticeParameter[1];
+   cellx2  = 0.5 * latticeParameter[2];
+   rroot3 = 1.0 / sqrt(3.0);
+
+   nCellSites = 4;
+   // create new unit cells
+   thisUnitCell.sx   = new double[nCellSites];
+   thisUnitCell.sy   = new double[nCellSites];
+   thisUnitCell.sz   = new double[nCellSites];
+   thisUnitCell.s_ex = new double[nCellSites];
+   thisUnitCell.s_ey = new double[nCellSites];
+   thisUnitCell.s_ez = new double[nCellSites];
+
+   // add members to each unit cell
+   // Molecule 1
+   thisUnitCell.sx[0]   = 0.0;
+   thisUnitCell.sy[0]   = 0.0;
+   thisUnitCell.sz[0]   = 0.0;
+   thisUnitCell.s_ex[0] = rroot3;
+   thisUnitCell.s_ey[0] = rroot3;
+   thisUnitCell.s_ez[0] = rroot3;
+
+     // Molecule 2
+   thisUnitCell.sx[1]   = 0.0;
+   thisUnitCell.sy[1]   = celly2;
+   thisUnitCell.sz[1]   = cellz2;
+   thisUnitCell.s_ex[1] = -rroot3;
+   thisUnitCell.s_ey[1] = rroot3;
+   thisUnitCell.s_ez[1] = -rroot3;
+     
+     // Molecule 3
+   thisUnitCell.sx[2]   = cellx2; 
+   thisUnitCell.sy[2]   = celly2;
+   thisUnitCell.sz[2]   = 0.0;
+   thisUnitCell.s_ex[2] = rroot3;
+   thisUnitCell.s_ey[2] = -rroot3;
+   thisUnitCell.s_ez[2] = -rroot3;
+
+     // Molecule 4
+   thisUnitCell.sx[3]   = cellx2;
+   thisUnitCell.sy[3]   = 0.0;
+   thisUnitCell.sz[3]   = cellz2;
+   thisUnitCell.s_ex[3] = -rroot3;
+   thisUnitCell.s_ey[3] = -rroot3;
+   thisUnitCell.s_ez[3] = rroot3;
+
+     return 0;
+ }
+
+
  // Body centered cubic lattice
  int Lattice::createBccLattice(double latticeParameter){
    return 0;
@@ -263,12 +362,12 @@ Lattice::~Lattice(void){
   
    for( iref=0;iref < nCellSites;iref++){
 
-     latticePosX[iref] = thisUnitCell.sx[iref] + 
-       cellLength * (double( ix ) - 0.5);
-     latticePosY[iref] = thisUnitCell.sy[iref] + 
-       cellLength * (double( iy ) - 0.5);
-     latticePosZ[iref] = thisUnitCell.sz[iref] + 
-       cellLength * (double( iz ) - 0.5);
+     latticePosX[iref] = startX + thisUnitCell.sx[iref] + 
+       cellLengthX * (double( ix ) - 0.5);
+     latticePosY[iref] = startY + thisUnitCell.sy[iref] + 
+       cellLengthY * (double( iy ) - 0.5);
+     latticePosZ[iref] = startZ + thisUnitCell.sz[iref] + 
+       cellLengthZ * (double( iz ) - 0.5);
      
    }