--- trunk/OOPSE/libmdtools/NPTi.cpp	2003/10/28 16:03:37	829
+++ trunk/OOPSE/libmdtools/NPTi.cpp	2003/11/06 22:01:37	855
@@ -7,7 +7,7 @@
 #include "Thermo.hpp"
 #include "ReadWrite.hpp"
 #include "Integrator.hpp"
-#include "simError.h" 
+#include "simError.h"
 
 #ifdef IS_MPI
 #include "mpiSimulation.hpp"
@@ -17,17 +17,35 @@
 // modification of the Hoover algorithm:
 //
 //    Melchionna, S., Ciccotti, G., and Holian, B. L., 1993,
-//       Molec. Phys., 78, 533. 
+//       Molec. Phys., 78, 533.
 //
 //           and
-// 
+//
 //    Hoover, W. G., 1986, Phys. Rev. A, 34, 2499.
 
 template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
   T( theInfo, the_ff )
 {
+  GenericData* data;
+  DoubleArrayData * etaValue;
+  vector<double> etaArray;
+
   eta = 0.0;
   oldEta = 0.0;
+
+  if( theInfo->useInitXSstate ){
+    // retrieve eta from simInfo if
+    data = info->getProperty(ETAVALUE_ID);
+    if(data){
+      etaValue = dynamic_cast<DoubleArrayData*>(data);
+      
+      if(etaValue){
+	etaArray = etaValue->getData();
+	eta = etaArray[0];
+	oldEta = eta;
+      }
+    }
+  }
 }
 
 template<typename T> NPTi<T>::~NPTi() {
@@ -40,15 +58,15 @@ template<typename T> void NPTi<T>::evolveEtaA() {
 }
 
 template<typename T> void NPTi<T>::evolveEtaA() {
-  eta += dt2 * ( instaVol * (instaPress - targetPressure) / 
+  eta += dt2 * ( instaVol * (instaPress - targetPressure) /
 		 (p_convert*NkBT*tb2));
   oldEta = eta;
 }
 
 template<typename T> void NPTi<T>::evolveEtaB() {
-  
+
   prevEta = eta;
-  eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) / 
+  eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) /
 		 (p_convert*NkBT*tb2));
 }
 
@@ -65,7 +83,7 @@ template<typename T> void NPTi<T>::getPosScale(double 
 }
 
 
-template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3], 
+template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3],
 					       int index, double sc[3]){
   int j;
 
@@ -90,9 +108,9 @@ template<typename T> void NPTi<T>::scaleSimBox( void )
              );
     painCave.isFatal = 1;
     simError();
-  } else {         
-    info->scaleBox(scaleFactor);      
-  }  
+  } else {
+    info->scaleBox(scaleFactor);
+  }
 
 }
 
@@ -109,29 +127,50 @@ template<typename T> double NPTi<T>::getConservedQuant
   double thermostat_potential;
   double barostat_kinetic;
   double barostat_potential;
-  
+
   Energy = tStats->getTotalE();
 
-  thermostat_kinetic = fkBT* tt2 * chi * chi / 
+  thermostat_kinetic = fkBT* tt2 * chi * chi /
     (2.0 * eConvert);
 
   thermostat_potential = fkBT* integralOfChidt / eConvert;
 
 
-  barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta / 
+  barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta /
     (2.0 * eConvert);
-  
-  barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / 
+
+  barostat_potential = (targetPressure * tStats->getVolume() / p_convert) /
     eConvert;
 
   conservedQuantity = Energy + 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 << 
+//   cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic <<
+//       "\t" << thermostat_potential << "\t" << barostat_kinetic <<
 //       "\t" << barostat_potential << "\t" << conservedQuantity << endl;
-  return conservedQuantity; 
+  return conservedQuantity;
 }
+
+template<typename T> string NPTi<T>::getAdditionalParameters(void){
+  string parameters;
+  const int BUFFERSIZE = 2000; // size of the read buffer
+  char buffer[BUFFERSIZE];
+
+  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
+  parameters += buffer;
+
+  sprintf(buffer,"\t%G\t0\t0;", eta);
+  parameters += buffer;
+
+  sprintf(buffer,"\t0\t%G\t0;", eta);
+  parameters += buffer;
+
+  sprintf(buffer,"\t0\t0\t%G;", eta);
+  parameters += buffer;
+
+  return parameters;
+
+}