--- trunk/OOPSE/libmdtools/NPTi.cpp	2003/07/14 22:38:13	600
+++ trunk/OOPSE/libmdtools/NPTi.cpp	2003/07/31 15:35:07	658
@@ -20,8 +20,8 @@
 // 
 //    Hoover, W. G., 1986, Phys. Rev. A, 34, 2499.
 
-NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
-  Integrator( theInfo, the_ff )
+template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
+  T( theInfo, the_ff )
 {
   chi = 0.0;
   eta = 0.0;
@@ -31,7 +31,7 @@ NPTi::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
   have_target_pressure = 0;
 }
 
-void NPTi::moveA() {
+template<typename T> void NPTi<T>::moveA() {
   
   int i, j;
   DirectionalAtom* dAtom;
@@ -42,7 +42,7 @@ void NPTi::moveA() {
 
   double rj[3];
   double instaTemp, instaPress, instaVol;
-  double tt2, tb2;
+  double tt2, tb2, scaleFactor;
 
   tt2 = tauThermostat * tauThermostat;
   tb2 = tauBarostat * tauBarostat;
@@ -76,10 +76,8 @@ void NPTi::moveA() {
     for (j = 0; j < 3; j++) 
       pos[j] += dt * (vel[j] + eta*rj[j]);
 
-
     atoms[i]->setPos( pos );
 
-
     if( atoms[i]->isDirectional() ){
 
       dAtom = (DirectionalAtom *)atoms[i];
@@ -127,15 +125,26 @@ void NPTi::moveA() {
     }                
 
   }
+
   // Scale the box after all the positions have been moved:
   
-  cerr << "eta = " << eta 
-       << "; exp(dt*eta) = " << exp(eta*dt) << "\n";
-  
-  info->scaleBox(exp(dt*eta));  
+  scaleFactor = exp(dt*eta);
+
+  if ((scaleFactor > 1.1) || (scaleFactor < 0.9)) {
+    sprintf( painCave.errMsg,
+             "NPTi error: Attempting a Box scaling of more than 10 percent"
+             " check your tauBarostat, as it is probably too small!\n"
+             " eta = %lf, scaleFactor = %lf\n", eta, scaleFactor
+             );
+    painCave.isFatal = 1;
+    simError();
+  } else {         
+    info->scaleBox(exp(dt*eta));      
+  }
+
 }
 
-void NPTi::moveB( void ){
+template<typename T> void NPTi<T>::moveB( void ){
 
   int i, j;
   DirectionalAtom* dAtom;
@@ -191,7 +200,11 @@ void NPTi::moveB( void ){
   }
 }
 
-int NPTi::readyCheck() {
+template<typename T> int NPTi<T>::readyCheck() {
+
+  //check parent's readyCheck() first
+  if (T::readyCheck() == -1)
+    return -1;
  
   // First check to see if we have a target temperature. 
   // Not having one is fatal.