--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/06/30 22:04:01	568
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/01 21:33:45	569
@@ -54,7 +54,7 @@ void SimInfo::setBox(double newBox[3]) {
   calcHmatI();
   calcBoxL();
 
-  setFortranBoxSize(Hmat);
+  setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
 
   smallestBoxL = boxLx;
   if (boxLy < smallestBoxL) smallestBoxL = boxLy;
@@ -110,7 +110,7 @@ void SimInfo::setBoxM( double theBox[9] ){
   calcHmatI();
   calcBoxL();
 
-  setFortranBoxSize(Hmat);
+  setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
  
   smallestBoxL = boxLx;
   if (boxLy < smallestBoxL) smallestBoxL = boxLy;
@@ -170,6 +170,9 @@ void SimInfo::calcHmatI( void ) {
   double C[3][3];
   double detHmat;
   int i, j, k;
+  double smallDiag;
+  double tol;
+  double sanity[3][3];
 
   // calculate the adjunct of Hmat;
 
@@ -199,8 +202,43 @@ void SimInfo::calcHmatI( void ) {
 
       HmatI[i] = C[j][k] / detHmat;
       i++;
+    }
+  }
+
+  // sanity check
+
+  for(i=0; i<3; i++){
+    for(j=0; j<3; j++){
+      
+      sanity[i][j] = 0.0;
+      for(k=0; k<3; k++){
+	sanity[i][j] += Hmat[3*k+i] * HmatI[3*j+k];
+      }
+    }
+  }
+
+  cerr << "sanity => \n" 
+       << sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n"
+       << sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n"
+       << sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2] 
+       << "\n";
+    
+
+  // check to see if Hmat is orthorhombic
+  
+  smallDiag = Hmat[0];
+  if(smallDiag > Hmat[4]) smallDiag = Hmat[4];
+  if(smallDiag > Hmat[8]) smallDiag = Hmat[8];
+  tol = smallDiag * 1E-6;
+
+  orthoRhombic = 1;
+  for(i=0; (i<9) && orthoRhombic; i++){
+    
+    if( (i%4) ){ // ignore the diagonals (0, 4, and 8)
+      orthoRhombic = (Hmat[i] <= tol);
     }
   }
+    
 }
 
 void SimInfo::calcBoxL( void ){
@@ -241,17 +279,42 @@ void SimInfo::wrapVector( double thePos[3] ){
   int i, j, k;
   double scaled[3];
 
-  // calc the scaled coordinates.
-  
-  for(i=0; i<3; i++)
-    scaled[i] = thePos[0]*Hmat[i] + thePos[1]*Hat[i+3] + thePos[3]*Hmat[i+6];
-
-  // wrap the scaled coordinates
-
-  for(i=0; i<3; i++)
-    scaled[i] -= (copysign(1,scaled[i]) * (int)(fabs(scaled[i]) + 0.5));
-  
-
+  if( !orthoRhombic ){
+    // calc the scaled coordinates.
+    
+    for(i=0; i<3; i++)
+      scaled[i] = 
+	thePos[0]*HmatI[i] + thePos[1]*HmatI[i+3] + thePos[3]*HmatI[i+6];
+    
+    // wrap the scaled coordinates
+    
+    for(i=0; i<3; i++)
+      scaled[i] -= round(scaled[i]);
+    
+    // calc the wrapped real coordinates from the wrapped scaled coordinates
+    
+    for(i=0; i<3; i++)
+      thePos[i] = 
+	scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[3]*Hmat[i+6];
+  }
+  else{
+    // calc the scaled coordinates.
+    
+    for(i=0; i<3; i++)
+      scaled[i] = thePos[i]*HmatI[i*4];
+    
+    // wrap the scaled coordinates
+    
+    for(i=0; i<3; i++)
+      scaled[i] -= round(scaled[i]);
+    
+    // calc the wrapped real coordinates from the wrapped scaled coordinates
+    
+    for(i=0; i<3; i++)
+      thePos[i] = scaled[i]*Hmat[i*4];
+  }
+    
+    
 }