--- trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp	2003/08/11 22:12:31	678
+++ trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp	2003/10/24 17:36:18	817
@@ -4,39 +4,79 @@
 #include "simError.h"
 
 
-Lattice::Lattice(int latticeType, double latticeSpacing){
+Lattice::Lattice(int latticeType, double latticeParameter){
   int hasError;
 
   latticePosX = NULL;
   latticePosY = NULL;
   latticePosZ = NULL;
 
+  startX = 0.0;
+  startY = 0.0;
+  startZ = 0.0;
 
   switch(latticeType){
     
   case FCC_LATTICE_TYPE:
-    hasError = createFccLattice(latticeSpacing);
+    hasError = createFccLattice(latticeParameter);
     break;
     
   case BCC_LATTICE_TYPE:
-    hasError = createBccLattice(latticeSpacing);
+    hasError = createBccLattice(latticeParameter);
     break;
     
   case HCP_LATTICE_TYPE:
-    hasError = createHcpLattice(latticeSpacing);
+    hasError = createHcpLattice(latticeParameter);
     break;
 
   case HCPWATER_LATTICE_TYPE:
-    hasError = createHcpWaterLattice(latticeSpacing);
+    hasError = createHcpWaterLattice(latticeParameter);
     break;
 
+  case ORTHORHOMBIC_LATTICE_TYPE:
+    hasError = createFccLattice(latticeParameter);
+    break;
+
+
   default:
-	//simerror here.....
+    //simerror here.....
+    ;
+  }
+  
+  latticePosX = new double[nCellSites];
+  latticePosY = new double[nCellSites];
+  latticePosZ = new double[nCellSites];
+  
+  return;
+}
 
-    latticePosX = new double[nCellSites];
-    latticePosY = new double[nCellSites];
-    latticePosZ = new double[nCellSites];
+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;
 }
 
@@ -48,11 +88,15 @@ Lattice::~Lattice(void){
 }
 
 
- int Lattice::createFccLattice(double latticeSpacing){
+ int Lattice::createFccLattice(double latticeParameter){
    double cell2;
    double rroot3;
    
-   cell2  = 0.5 * latticeSpacing;
+   cellLengthX = latticeParameter;
+   cellLengthY = latticeParameter;
+   cellLengthZ = latticeParameter;
+
+   cell2  = 0.5 * latticeParameter;
    rroot3 = 1.0 / sqrt(3.0);
 
    nCellSites = 4;
@@ -93,6 +137,65 @@ Lattice::~Lattice(void){
    thisUnitCell.sx[3]   = cell2;
    thisUnitCell.sy[3]   = 0.0;
    thisUnitCell.sz[3]   = cell2;
+   thisUnitCell.s_ex[3] = -rroot3;
+   thisUnitCell.s_ey[3] = -rroot3;
+   thisUnitCell.s_ez[3] = rroot3;
+
+     return 0;
+ }
+
+
+ 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;
@@ -102,18 +205,21 @@ Lattice::~Lattice(void){
 
 
  // Body centered cubic lattice
- int Lattice::createBccLattice(double latticeSpacing){
+ int Lattice::createBccLattice(double latticeParameter){
    return 0;
  }
 
 
  // Standard HCP lattice
- int Lattice::createHcpLattice(double latticeSpacing){
+ int Lattice::createHcpLattice(double latticeParameter){
    return 0;
  }
 
  // HCP contains tetrahedral sites for waters 
- int Lattice::createHcpWaterLattice(double latticeSpacing){
+ int Lattice::createHcpWaterLattice(double latticeParameter){
+ 
+   return 0;
+   
    double rroot3;
    double cell;
    double cell2;
@@ -135,7 +241,7 @@ Lattice::~Lattice(void){
    thisUnitCell.s_ez = new double[nCellSites];
   
    rroot3 = 1.0 / sqrt(3.0);
-   cell   = latticeSpacing;
+   cell   = latticeParameter;
    cell2  = 0.5  * cell;
    cell4  = 0.25 * cell;
    cell16 = cell / 6.0;
@@ -249,19 +355,19 @@ Lattice::~Lattice(void){
 
  //Returns lattice points when called repeatedly
  int Lattice::getLatticePoints(double** thePosX, double** thePosY,
-				double** thePosZ,
-				int ix, int iy, int iz){
+                double** thePosZ,
+                int ix, int iy, int iz){
 
    int iref;
   
    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);
      
    }