--- trunk/OOPSE/libmdtools/NPTfm.cpp	2003/07/15 03:28:05	606
+++ trunk/OOPSE/libmdtools/NPTfm.cpp	2003/07/15 19:56:08	617
@@ -1,3 +1,4 @@
+#include <cmath>
 #include "Atom.hpp"
 #include "Molecule.hpp"
 #include "SRI.hpp"
@@ -51,7 +52,7 @@ void NPTfm::moveA() {
   double instaTemp, instaPress, instaVol;
   double tt2, tb2;
   double sc[3];
-  double eta2ij;
+  double eta2ij, smallScale, bigScale, offDiagMax;
   double press[3][3], vScale[3][3], hm[3][3], hmnew[3][3], scaleMat[3][3];
 
   int nInMol;
@@ -127,6 +128,8 @@ void NPTfm::moveA() {
 
         for (k = 0; k < 3; k++ ) 
           pos[k] += dt * (vel[k] + sc[k]);
+
+        myAtoms[j]->setPos( pos );
    
         if( myAtoms[j]->isDirectional() ){
 
@@ -183,6 +186,10 @@ void NPTfm::moveA() {
   //  Hmat = Hmat . ( Ident + dt * etaMat  + dt^2 * etaMat*etaMat / 2)
   
   
+  bigScale = 1.0;
+  smallScale = 1.0;
+  offDiagMax = 0.0;
+
   for(i=0; i<3; i++){
     for(j=0; j<3; j++){
       
@@ -199,14 +206,44 @@ void NPTfm::moveA() {
       if (i == j) scaleMat[i][j] = 1.0;
       // Taylor expansion for the exponential truncated at second order:
       scaleMat[i][j] += dt*eta[i][j]  + 0.5*dt*dt*eta2ij;
-      
+
+      if (i != j)
+        if (fabs(scaleMat[i][j]) > offDiagMax) 
+          offDiagMax = fabs(scaleMat[i][j]);      
     }
+    if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i];
+    if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i];
   }
   
-  info->getBoxM(hm);
-  info->matMul3(hm, scaleMat, hmnew);
-  info->setBoxM(hmnew);
-  
+  if ((bigScale > 1.1) || (smallScale < 0.9)) {
+    sprintf( painCave.errMsg,
+             "NPTf error: Attempting a Box scaling of more than 10 percent.\n"
+             " Check your tauBarostat, as it is probably too small!\n\n"
+             " scaleMat = [%lf\t%lf\t%lf]\n"
+             "            [%lf\t%lf\t%lf]\n"
+             "            [%lf\t%lf\t%lf]\n",
+             scaleMat[0][0],scaleMat[0][1],scaleMat[0][2],
+             scaleMat[1][0],scaleMat[1][1],scaleMat[1][2],
+             scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]);
+    painCave.isFatal = 1;
+    simError();
+  } else if (offDiagMax > 0.1) {
+    sprintf( painCave.errMsg,
+             "NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n"
+             " Check your tauBarostat, as it is probably too small!\n\n"
+             " scaleMat = [%lf\t%lf\t%lf]\n"
+             "            [%lf\t%lf\t%lf]\n"
+             "            [%lf\t%lf\t%lf]\n",
+             scaleMat[0][0],scaleMat[0][1],scaleMat[0][2],
+             scaleMat[1][0],scaleMat[1][1],scaleMat[1][2],
+             scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]);
+    painCave.isFatal = 1;
+    simError();
+  } else {
+    info->getBoxM(hm);
+    info->matMul3(hm, scaleMat, hmnew);
+    info->setBoxM(hmnew);
+  }  
 }
 
 void NPTfm::moveB( void ){