--- trunk/OOPSE/libmdtools/NPTi.cpp	2003/07/31 15:35:07	658
+++ trunk/OOPSE/libmdtools/NPTi.cpp	2003/09/25 19:27:15	787
@@ -9,6 +9,9 @@
 #include "Integrator.hpp"
 #include "simError.h" 
 
+#ifdef IS_MPI
+#include "mpiSimulation.hpp"
+#endif
 
 // Basic isotropic thermostating and barostating via the Melchionna
 // modification of the Hoover algorithm:
@@ -23,111 +26,60 @@ template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo,
 template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo, ForceFields* the_ff):
   T( theInfo, the_ff )
 {
-  chi = 0.0;
   eta = 0.0;
-  have_tau_thermostat = 0;
-  have_tau_barostat = 0;
-  have_target_temp = 0;
-  have_target_pressure = 0;
+  oldEta = 0.0;
 }
 
-template<typename T> void NPTi<T>::moveA() {
-  
-  int i, j;
-  DirectionalAtom* dAtom;
-  double Tb[3], ji[3];
-  double A[3][3], I[3][3];
-  double angle, mass;
-  double vel[3], pos[3], frc[3];
+template<typename T> NPTi<T>::~NPTi() {
+  //nothing for now
+}
 
-  double rj[3];
-  double instaTemp, instaPress, instaVol;
-  double tt2, tb2, scaleFactor;
+template<typename T> void NPTi<T>::resetIntegrator() {
+  eta = 0.0;
+  T::resetIntegrator();
+}
 
-  tt2 = tauThermostat * tauThermostat;
-  tb2 = tauBarostat * tauBarostat;
+template<typename T> void NPTi<T>::evolveEtaA() {
+  eta += dt2 * ( instaVol * (instaPress - targetPressure) / 
+		 (p_convert*NkBT*tb2));
+  oldEta = eta;
+}
 
-  instaTemp = tStats->getTemperature();
-  instaPress = tStats->getPressure();
-  instaVol = tStats->getVolume();
-   
-   // first evolve chi a half step
+template<typename T> void NPTi<T>::evolveEtaB() {
   
-  chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2;
-  eta += dt2 * ( instaVol * (instaPress - targetPressure) / 
+  prevEta = eta;
+  eta = oldEta + dt2 * ( instaVol * (instaPress - targetPressure) / 
 		 (p_convert*NkBT*tb2));
+}
 
-  for( i=0; i<nAtoms; i++ ){
-    atoms[i]->getVel( vel );
-    atoms[i]->getPos( pos );
-    atoms[i]->getFrc( frc );
+template<typename T> void NPTi<T>::getVelScaleA(double sc[3], double vel[3]) {
+  int i;
 
-    mass = atoms[i]->getMass();
+  for(i=0; i<3; i++) sc[i] = vel[i] * ( chi + eta );
+}
 
-    for (j=0; j < 3; j++) {
-      vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*(chi+eta));
-      rj[j] = pos[j];
-    }
+template<typename T> void NPTi<T>::getVelScaleB(double sc[3], int index ){
+  int i;
 
-    atoms[i]->setVel( vel );
+  for(i=0; i<3; i++) sc[i] = oldVel[index*3 + i] * ( chi + eta );
+}
 
-    info->wrapVector(rj);
 
-    for (j = 0; j < 3; j++) 
-      pos[j] += dt * (vel[j] + eta*rj[j]);
+template<typename T> void NPTi<T>::getPosScale(double pos[3], double COM[3], 
+					       int index, double sc[3]){
+  int j;
 
-    atoms[i]->setPos( pos );
+  for(j=0; j<3; j++)
+    sc[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j];
 
-    if( atoms[i]->isDirectional() ){
+  for(j=0; j<3; j++)
+    sc[j] *= eta;
+}
 
-      dAtom = (DirectionalAtom *)atoms[i];
-	  
-      // get and convert the torque to body frame
-      
-      dAtom->getTrq( Tb );
-      dAtom->lab2Body( Tb );
-      
-      // get the angular momentum, and propagate a half step
+template<typename T> void NPTi<T>::scaleSimBox( void ){
 
-      dAtom->getJ( ji );
+  double scaleFactor;
 
-      for (j=0; j < 3; j++) 
-        ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi);
-      
-      // use the angular velocities to propagate the rotation matrix a
-      // full time step
-
-      dAtom->getA(A);
-      dAtom->getI(I);
-    
-      // rotate about the x-axis      
-      angle = dt2 * ji[0] / I[0][0];
-      this->rotate( 1, 2, angle, ji, A ); 
-
-      // rotate about the y-axis
-      angle = dt2 * ji[1] / I[1][1];
-      this->rotate( 2, 0, angle, ji, A );
-      
-      // rotate about the z-axis
-      angle = dt * ji[2] / I[2][2];
-      this->rotate( 0, 1, angle, ji, A);
-      
-      // rotate about the y-axis
-      angle = dt2 * ji[1] / I[1][1];
-      this->rotate( 2, 0, angle, ji, A );
-      
-       // rotate about the x-axis
-      angle = dt2 * ji[0] / I[0][0];
-      this->rotate( 1, 2, angle, ji, A );
-      
-      dAtom->setJ( ji );
-      dAtom->setA( A  );    
-    }                
-
-  }
-
-  // Scale the box after all the positions have been moved:
-  
   scaleFactor = exp(dt*eta);
 
   if ((scaleFactor > 1.1) || (scaleFactor < 0.9)) {
@@ -139,121 +91,47 @@ template<typename T> void NPTi<T>::moveA() {
     painCave.isFatal = 1;
     simError();
   } else {         
-    info->scaleBox(exp(dt*eta));      
-  }
+    info->scaleBox(scaleFactor);      
+  }  
 
 }
 
-template<typename T> void NPTi<T>::moveB( void ){
+template<typename T> bool NPTi<T>::etaConverged() {
 
-  int i, j;
-  DirectionalAtom* dAtom;
-  double Tb[3], ji[3];
-  double vel[3], frc[3];
-  double mass;
+  return ( fabs(prevEta - eta) <= etaTolerance );
+}
 
-  double instaTemp, instaPress, instaVol;
-  double tt2, tb2;
-  
-  tt2 = tauThermostat * tauThermostat;
-  tb2 = tauBarostat * tauBarostat;
+template<typename T> double NPTi<T>::getConservedQuantity(void){
 
-  instaTemp = tStats->getTemperature();
-  instaPress = tStats->getPressure();
-  instaVol = tStats->getVolume();
-
-  chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2;
-  eta += dt2 * ( instaVol * (instaPress - targetPressure) / 
-		 (p_convert*NkBT*tb2));
+  double conservedQuantity;
+  double Energy;
+  double thermostat_kinetic;
+  double thermostat_potential;
+  double barostat_kinetic;
+  double barostat_potential;
   
-  for( i=0; i<nAtoms; i++ ){
+  Energy = tStats->getTotalE();
 
-    atoms[i]->getVel( vel );
-    atoms[i]->getFrc( frc );
+  thermostat_kinetic = fkBT* tt2 * chi * chi / 
+    (2.0 * eConvert);
 
-    mass = atoms[i]->getMass();
+  thermostat_potential = fkBT* integralOfChidt / eConvert;
 
-    // velocity half step
-    for (j=0; j < 3; j++) 
-      vel[j] += dt2 * ((frc[j] / mass ) * eConvert - vel[j]*(chi+eta));
-    
-    atoms[i]->setVel( vel );
 
-    if( atoms[i]->isDirectional() ){
-
-      dAtom = (DirectionalAtom *)atoms[i];
-
-      // get and convert the torque to body frame      
-
-      dAtom->getTrq( Tb );
-      dAtom->lab2Body( Tb );
-
-      // get the angular momentum, and propagate a half step
-
-      dAtom->getJ( ji );
-
-      for (j=0; j < 3; j++) 
-        ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi);     
-
-      dAtom->setJ( ji );
-    }
-  }
-}
-
-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. 
+  barostat_kinetic = 3.0 * NkBT * tb2 * eta * eta / 
+    (2.0 * eConvert);
   
-  if (!have_target_temp) {
-    sprintf( painCave.errMsg,
-             "NPTi error: You can't use the NPTi integrator\n"
-             "   without a targetTemp!\n"
-             );
-    painCave.isFatal = 1;
-    simError();
-    return -1;
-  }
+  barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / 
+    eConvert;
 
-  if (!have_target_pressure) {
-    sprintf( painCave.errMsg,
-             "NPTi error: You can't use the NPTi integrator\n"
-             "   without a targetPressure!\n"
-             );
-    painCave.isFatal = 1;
-    simError();
-    return -1;
-  }
+  conservedQuantity = Energy + thermostat_kinetic + thermostat_potential +
+    barostat_kinetic + barostat_potential;
   
-  // We must set tauThermostat.
-   
-  if (!have_tau_thermostat) {
-    sprintf( painCave.errMsg,
-             "NPTi error: If you use the NPTi\n"
-             "   integrator, you must set tauThermostat.\n");
-    painCave.isFatal = 1;
-    simError();
-    return -1;
-  }    
+//   cout.width(8);
+//   cout.precision(8);
 
-  // We must set tauBarostat.
-   
-  if (!have_tau_barostat) {
-    sprintf( painCave.errMsg,
-             "NPTi error: If you use the NPTi\n"
-             "   integrator, you must set tauBarostat.\n");
-    painCave.isFatal = 1;
-    simError();
-    return -1;
-  }    
-
-  // We need NkBT a lot, so just set it here:
-
-  NkBT = (double)info->ndf * kB * targetTemp;
-
-  return 1;
+//   cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << 
+//       "\t" << thermostat_potential << "\t" << barostat_kinetic << 
+//       "\t" << barostat_potential << "\t" << conservedQuantity << endl;
+  return conservedQuantity; 
 }