--- trunk/OOPSE/libmdtools/Integrator.cpp	2003/07/21 16:23:10	641
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2003/08/11 19:41:36	677
@@ -11,7 +11,7 @@ Integrator::Integrator( SimInfo *theInfo, ForceFields*
 #include "simError.h"
 
 
-Integrator::Integrator( SimInfo *theInfo, ForceFields* the_ff ){
+template<typename T> Integrator<T>::Integrator( SimInfo *theInfo, ForceFields* the_ff ) {
   
   info = theInfo;
   myFF = the_ff;
@@ -41,7 +41,7 @@ Integrator::~Integrator() {
   checkConstraints();
 }
 
-Integrator::~Integrator() {
+template<typename T> Integrator<T>::~Integrator() {
   
   if( nConstrained ){
     delete[] constrainedA;
@@ -54,7 +54,7 @@ void Integrator::checkConstraints( void ){
   
 }
 
-void Integrator::checkConstraints( void ){
+template<typename T> void Integrator<T>::checkConstraints( void ){
 
 
   isConstrained = 0;
@@ -155,7 +155,7 @@ void Integrator::integrate( void ){
 }
 
 
-void Integrator::integrate( void ){
+template<typename T> void Integrator<T>::integrate( void ){
 
   int i, j;                         // loop counters
 
@@ -183,11 +183,11 @@ void Integrator::integrate( void ){
 
   // initialize the forces before the first step
 
-  myFF->doForces(1,1);
+  calcForce(1, 1);
   
   if( info->setTemp ){
     
-    tStats->velocitize();
+    thermalize();
   }
   
   calcPot     = 0;
@@ -196,8 +196,8 @@ void Integrator::integrate( void ){
   currThermal = thermalTime;
   currStatus  = statusTime;
 
-  dumpOut->writeDump( info->currTime );
-  statOut->writeStat( info->currTime );
+  dumpOut->writeDump( info->getTime() );
+  statOut->writeStat( info->getTime() );
 
   readyCheck();
 
@@ -207,32 +207,31 @@ void Integrator::integrate( void ){
   MPIcheckPoint();
 #endif // is_mpi
 
-  while( info->currTime < runTime ){
+  while( info->getTime() < runTime ){
 
-    if( (info->currTime+dt) >= currStatus ){
+    if( (info->getTime()+dt) >= currStatus ){
       calcPot = 1;
       calcStress = 1;
     }
 
     integrateStep( calcPot, calcStress );
       
-    info->currTime += dt;
-    info->setTime(info->currTime);
+    info->incrTime(dt);
 
     if( info->setTemp ){
-      if( info->currTime >= currThermal ){
-	tStats->velocitize();
+      if( info->getTime() >= currThermal ){
+	thermalize();
 	currThermal += thermalTime;
       }
     }
 
-    if( info->currTime >= currSample ){
-      dumpOut->writeDump( info->currTime );
+    if( info->getTime() >= currSample ){
+      dumpOut->writeDump( info->getTime() );
       currSample += sampleTime;
     }
 
-    if( info->currTime >= currStatus ){ 
-      statOut->writeStat( info->currTime ); 
+    if( info->getTime() >= currStatus ){ 
+      statOut->writeStat( info->getTime() ); 
       calcPot = 0; 
       calcStress = 0;
       currStatus += statusTime;
@@ -246,13 +245,13 @@ void Integrator::integrate( void ){
 
   }
 
-  dumpOut->writeFinal(info->currTime);
+  dumpOut->writeFinal(info->getTime());
 
   delete dumpOut;
   delete statOut;
 }
 
-void Integrator::integrateStep( int calcPot, int calcStress ){
+template<typename T> void Integrator<T>::integrateStep( int calcPot, int calcStress ){
 
 
       
@@ -271,7 +270,7 @@ void Integrator::integrateStep( int calcPot, int calcS
 
   // calc forces
 
-  myFF->doForces(calcPot,calcStress);
+  calcForce(calcPot,calcStress);
 
 #ifdef IS_MPI
   strcpy( checkPointMsg, "Succesful doForces\n" );
@@ -293,7 +292,7 @@ void Integrator::moveA( void ){
 }
 
 
-void Integrator::moveA( void ){
+template<typename T> void Integrator<T>::moveA( void ){
   
   int i, j;
   DirectionalAtom* dAtom;
@@ -372,7 +371,7 @@ void Integrator::moveB( void ){
 }
 
 
-void Integrator::moveB( void ){
+template<typename T> void Integrator<T>::moveB( void ){
   int i, j;
   DirectionalAtom* dAtom;
   double Tb[3], ji[3];
@@ -414,7 +413,7 @@ void Integrator::preMove( void ){
   }
 }
 
-void Integrator::preMove( void ){
+template<typename T> void Integrator<T>::preMove( void ){
   int i, j;
   double pos[3];
 
@@ -432,7 +431,7 @@ void Integrator::constrainA(){
   }  
 }
 
-void Integrator::constrainA(){
+template<typename T> void Integrator<T>::constrainA(){
 
   int i,j,k;
   int done;
@@ -583,7 +582,7 @@ void Integrator::constrainB( void ){
 
 }
 
-void Integrator::constrainB( void ){
+template<typename T> void Integrator<T>::constrainB( void ){
   
   int i,j,k;
   int done;
@@ -692,7 +691,7 @@ void Integrator::rotate( int axes1, int axes2, double 
 
 }
 
-void Integrator::rotate( int axes1, int axes2, double angle, double ji[3], 
+template<typename T> void Integrator<T>::rotate( int axes1, int axes2, double angle, double ji[3], 
 			 double A[3][3] ){
 
   int i,j,k;
@@ -773,3 +772,12 @@ void Integrator::rotate( int axes1, int axes2, double 
     }
   }
 }
+
+template<typename T> void Integrator<T>::calcForce( int calcPot, int calcStress ){
+   myFF->doForces(calcPot,calcStress);
+  
+}
+
+template<typename T> void Integrator<T>::thermalize(){
+  tStats->velocitize();  
+}