--- trunk/OOPSE/libmdtools/NPTf.cpp	2003/10/31 18:28:52	847
+++ trunk/OOPSE/libmdtools/NPTf.cpp	2003/11/06 19:11:38	853
@@ -208,9 +208,9 @@ template<typename T> void NPTf<T>::scaleSimBox( void )
     if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i];
   }
 
-  if ((bigScale > 1.1) || (smallScale < 0.9)) {
+  if ((bigScale > 1.01) || (smallScale < 0.99)) {
     sprintf( painCave.errMsg,
-             "NPTf error: Attempting a Box scaling of more than 10 percent.\n"
+             "NPTf error: Attempting a Box scaling of more than 1 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"
@@ -220,9 +220,9 @@ template<typename T> void NPTf<T>::scaleSimBox( void )
              scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]);
     painCave.isFatal = 1;
     simError();
-  } else if (offDiagMax > 0.1) {
+  } else if (offDiagMax > 0.01) {
     sprintf( painCave.errMsg,
-             "NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n"
+             "NPTf error: Attempting an off-diagonal Box scaling of more than 1 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"
@@ -283,13 +283,6 @@ template<typename T> double NPTf<T>::getConservedQuant
   conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential +
     barostat_kinetic + barostat_potential;
 
-//   cout.width(8);
-//   cout.precision(8);
-
-//   cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic <<
-//       "\t" << thermostat_potential << "\t" << barostat_kinetic <<
-//       "\t" << barostat_potential << "\t" << conservedQuantity << endl;
-
   return conservedQuantity;
 
 }
@@ -299,11 +292,11 @@ template<typename T> string NPTf<T>::getAdditionalPara
   const int BUFFERSIZE = 2000; // size of the read buffer
   char buffer[BUFFERSIZE];
 
-  sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt);
+  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
   parameters += buffer;
 
   for(int i = 0; i < 3; i++){
-    sprintf(buffer,"\t%lf\t%lf\t%lf;", eta[3*i], eta[3*i+1], eta[3*i+2]);
+    sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]);
     parameters += buffer;
   }