--- trunk/OOPSE/libmdtools/ZConstraint.cpp	2003/08/22 20:04:39	711
+++ trunk/OOPSE/libmdtools/ZConstraint.cpp	2003/10/28 16:03:37	829
@@ -1,9 +1,9 @@
 #include "Integrator.hpp"
 #include "simError.h"
-#include <cmath>
+#include <math.h>
 template<typename T> ZConstraint<T>::ZConstraint(SimInfo* theInfo, ForceFields* the_ff) 
-                                    : T(theInfo, the_ff), fz(NULL), curZPos(NULL),
-                                 indexOfZConsMols(NULL), forcePolicy(NULL), curZconsTime(0)
+                                    : T(theInfo, the_ff), indexOfZConsMols(NULL), fz(NULL), curZPos(NULL),
+				      fzOut(NULL), curZconsTime(0), forcePolicy(NULL)
 {
 
   //get properties from SimInfo
@@ -27,16 +27,16 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
   double halfOfLargestBox = max(info->boxL[0], max(info->boxL[1], info->boxL[2])) /2;
   zForceConst = Kb * info->target_temp /(halfOfLargestBox * halfOfLargestBox);
 
-  //creat force substraction policy
+  //creat force Subtraction policy
   data = info->getProperty(ZCONSFORCEPOLICY_ID);
   if(!data){
     sprintf( painCave.errMsg,
-               "ZConstraint Warning: User does not set force substraction policy, "
-               "average force substraction policy is used\n");
+               "ZConstraint Warning: User does not set force Subtraction policy, "
+               "PolicyByMass is used\n");
     painCave.isFatal = 0;
     simError();      
 
-    forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this);
+    forcePolicy = (ForceSubtractionPolicy*) new PolicyByMass(this);
   }
   else{
     policy = dynamic_cast<StringData*>(data);
@@ -44,23 +44,24 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
     if(!policy){
       sprintf( painCave.errMsg,
                  "ZConstraint Error: Convertion from GenericData to StringData failure, "
-                 "average force substraction policy is used\n");
+                 "PolicyByMass is used\n");
       painCave.isFatal = 0;
       simError();      
 
-      forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this);
+      forcePolicy = (ForceSubtractionPolicy*) new PolicyByMass(this);
     }
     else{
       if(policy->getData() == "BYNUMBER")
-        forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this);
+        forcePolicy = (ForceSubtractionPolicy*) new PolicyByNumber(this);
       else if(policy->getData() == "BYMASS")
-        forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this);
+        forcePolicy = (ForceSubtractionPolicy*) new PolicyByMass(this);
       else{
         sprintf( painCave.errMsg,
-                  "ZConstraint Warning: unknown force substraction policy, "
-                  "average force substraction policy is used\n");
+                  "ZConstraint Warning: unknown force Subtraction policy, "
+                  "PolicyByMass is used\n");
         painCave.isFatal = 0;
         simError();      
+        forcePolicy = (ForceSubtractionPolicy*) new PolicyByMass(this);
       }   
     }
   }
@@ -212,7 +213,7 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
 
       //if user does not specify the zpos for the zconstraint molecule
       //its initial z coordinate  will be used as default
-      for(int i = 0; i < parameters->size(); i++){
+      for(int i = 0; i < (int)(parameters->size()); i++){
 
         if(!(*parameters)[i].havingZPos){
 #ifndef IS_MPI
@@ -226,7 +227,7 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
             //query which processor current zconstraint molecule belongs to
           int *MolToProcMap;
           int whichNode;
-    double initZPos;
+	  
           MolToProcMap = mpiSim->getMolToProcMap();
           whichNode = MolToProcMap[(*parameters)[i].zconsIndex];
         
@@ -249,7 +250,7 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
           (*parameters)[i].zPos = COM[whichDirection];
 
           sprintf( painCave.errMsg,
-                     "ZConstraint warningr: Does not specify zpos for z-constraint molecule "
+                     "ZConstraint warning: Does not specify zpos for z-constraint molecule "
                      "initial z coornidate will be used \n");
            painCave.isFatal = 0;
            simError();  
@@ -276,10 +277,10 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
       massOfZConsMols.push_back(molecules[i].getTotalMass());  
 
       zPos.push_back((*parameters)[searchResult].zPos);
-      cout << "index: "<< (*parameters)[searchResult].zconsIndex 
-             <<"\tzPos = " << (*parameters)[searchResult].zPos << endl; 
-      kz.push_back((*parameters)[searchResult]. kRatio * zForceConst);
+//       cout << "index: "<< (*parameters)[searchResult].zconsIndex 
+//              <<"\tzPos = " << (*parameters)[searchResult].zPos << endl; 
       
+      kz.push_back((*parameters)[searchResult]. kRatio * zForceConst);
       molecules[i].getCOM(COM);
     }
     else
@@ -303,7 +304,7 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
   }
 
   //determine the states of z-constraint molecules
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
     indexOfZConsMols[i] = zconsMols[i]->getGlobalIndex();
 
     zconsMols[i]->getCOM(COM);
@@ -319,7 +320,7 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
   double totalMassOfUncons_local;
   totalMassOfUncons_local = 0;
   
-  for(int i = 0; i < unconsMols.size(); i++)
+  for(int i = 0; i < (int)(unconsMols.size()); i++)
     totalMassOfUncons_local += unconsMols[i]->getTotalMass();
     
 #ifndef IS_MPI
@@ -329,11 +330,10 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
                       MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);  
 #endif
 
-
   //get total number of unconstrained atoms
   int nUnconsAtoms_local;
   nUnconsAtoms_local = 0;
-  for(int i = 0; i < unconsMols.size(); i++)
+  for(int i = 0; i < (int)(unconsMols.size()); i++)
     nUnconsAtoms_local += unconsMols[i]->getNAtoms();
     
 #ifndef IS_MPI
@@ -343,16 +343,6 @@ template<typename T> ZConstraint<T>::ZConstraint(SimIn
                       MPI_INT,MPI_SUM, MPI_COMM_WORLD);  
 #endif  
 
-  // creat zconsWriter  
-  fzOut = new ZConsWriter(zconsOutput.c_str(), parameters);   
-  
-  if(!fzOut){
-    sprintf( painCave.errMsg,
-             "Memory allocation failure in class Zconstraint\n");
-    painCave.isFatal = 1;
-    simError();
-  }
-
   forcePolicy->update();
 }
 
@@ -404,7 +394,6 @@ template<typename T> void ZConstraint<T>::update()
       zconsMols.push_back(&molecules[i]);      
       zPos.push_back((*parameters)[index].zPos);
       kz.push_back((*parameters)[index].kRatio * zForceConst);
-      
       massOfZConsMols.push_back(molecules[i].getTotalMass());  
        
       molecules[i].getCOM(COM);
@@ -419,7 +408,7 @@ template<typename T> void ZConstraint<T>::update()
   }
 
   //determine the states of z-constraint molecules
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
      zconsMols[i]->getCOM(COM);
       if (fabs(zPos[i] - COM[whichDirection]) < zconsTol)
       states.push_back(zcsFixed);
@@ -451,7 +440,7 @@ template<typename T> void ZConstraint<T>::update()
       simError();
     }
         
-    for(int i = 0; i < zconsMols.size(); i++){
+    for(int i = 0; i < (int)(zconsMols.size()); i++){
       indexOfZConsMols[i] = zconsMols[i]->getGlobalIndex();
     }
 
@@ -505,7 +494,17 @@ template<typename T> void ZConstraint<T>::integrate(){
 }
 
 template<typename T> void ZConstraint<T>::integrate(){
+
+  // creat zconsWriter  
+  fzOut = new ZConsWriter(zconsOutput.c_str(), parameters);   
   
+  if(!fzOut){
+    sprintf( painCave.errMsg,
+             "Memory allocation failure in class Zconstraint\n");
+    painCave.isFatal = 1;
+    simError();
+  }
+  
   //zero out the velocities of center of mass of unconstrained molecules 
   //and the velocities of center of mass of every single z-constrained molecueles
   zeroOutVel();
@@ -531,33 +530,8 @@ template<typename T> void ZConstraint<T>::calcForce(in
 
   T::calcForce(calcPot, calcStress);
 
-  if (checkZConsState()){
-    
-#ifdef IS_MPI
-    if(worldRank == 0){
-#endif
-      std::cerr << "\n"
-		<< "*******************************************\n"
-		<< " about to call zeroOutVel()\n"
-		<< "*******************************************\n"
-		<< "\n";
-#ifdef IS_MPI
-    }
-#endif
-    zeroOutVel();
-
-#ifdef IS_MPI
-    if(worldRank == 0){
-#endif
-      std::cerr << "\n"
-		<< "*******************************************\n"
-		<< " finished zeroOutVel()\n"
-		<< "*******************************************\n"
-		<< "\n";
-#ifdef IS_MPI
-    }
-#endif
-    
+  if (checkZConsState()){    
+    zeroOutVel();    
     forcePolicy->update();
   }  
   
@@ -566,10 +540,10 @@ template<typename T> void ZConstraint<T>::calcForce(in
 #ifdef IS_MPI
   if(worldRank == 0){
 #endif
-    cout << "---------------------------------------------------------------------" <<endl;
-    cout << "current time: " << info->getTime() << endl;
-    cout << "center of mass at z: " << zsys << endl;     
-    cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl;
+     //cout << "---------------------------------------------------------------------" <<endl;
+     //cout << "current time: " << info->getTime() << endl;
+     //cout << "center of mass at z: " << zsys << endl;     
+     //cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl;
 
 #ifdef IS_MPI
   }
@@ -578,14 +552,14 @@ template<typename T> void ZConstraint<T>::calcForce(in
   //do zconstraint force; 
   if (haveFixedZMols())
     this->doZconstraintForce();
-     
+
   //use harmonical poteintial to move the molecules to the specified positions
   if (haveMovingZMols())
     this->doHarmonic();
 
   //write out forces and current positions of z-constraint molecules
   if(info->getTime() >= curZconsTime){    
-   for(int i = 0; i < zconsMols.size(); i++){
+   for(int i = 0; i < (int)(zconsMols.size()); i++){
       zconsMols[i]->getCOM(COM);
     curZPos[i] = COM[whichDirection];
 
@@ -608,11 +582,10 @@ template<typename T> void ZConstraint<T>::calcForce(in
 #ifdef IS_MPI
   if(worldRank == 0){
 #endif
-    cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl;
+     //cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl;
 #ifdef IS_MPI
   }
 #endif
-
 }
 
 
@@ -681,12 +654,12 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
 
   //zero out the velocities of center of mass of fixed z-constrained molecules
   
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
 
     if (states[i] == zcsFixed){ 
 
      zconsMols[i]->getCOMvel(COMvel);      
-    //cout << "before resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl;
+     //cout << "before resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl;
 
       fixedZAtoms = zconsMols[i]->getMyAtoms(); 
     
@@ -708,7 +681,7 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
 #ifdef IS_MPI
   if(worldRank == 0){
 #endif
-    cout << "before resetting the COMVel of sytem is " << zSysCOMVel << endl;  
+     //cout << "before resetting the COMVel of sytem is " << zSysCOMVel << endl;  
 #ifdef IS_MPI
   }
 #endif
@@ -722,12 +695,12 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
   MVzOfMovingMols_local = 0;
   totalMassOfMovingZMols_local = 0;
 
-  for(int i =0; i < unconsMols.size(); i++){
+  for(int i =0; i < (int)(unconsMols.size()); i++){
     unconsMols[i]->getCOMvel(COMvel);
     MVzOfMovingMols_local += massOfUnconsMols[i] * COMvel[whichDirection];      
   } 
 
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
     if (states[i] == zcsMoving){
       zconsMols[i]->getCOMvel(COMvel);
       MVzOfMovingMols_local += massOfZConsMols[i] * COMvel[whichDirection];   
@@ -749,7 +722,7 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
 
   //modify the velocites of unconstrained molecules  
   Atom** unconsAtoms;
-  for(int i = 0; i < unconsMols.size(); i++){
+  for(int i = 0; i < (int)(unconsMols.size()); i++){
   
     unconsAtoms = unconsMols[i]->getMyAtoms();
     for(int j = 0; j < unconsMols[i]->getNAtoms();j++){
@@ -762,7 +735,7 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
 
   //modify the velocities of moving z-constrained molecuels
   Atom** movingZAtoms;
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
 
     if (states[i] ==zcsMoving){
    
@@ -782,7 +755,7 @@ template<typename T> void ZConstraint<T>::zeroOutVel()
 #ifdef IS_MPI
   if(worldRank == 0){
 #endif
-    cout << "after resetting the COMVel of moving molecules is " << zSysCOMVel << endl;  
+     //cout << "after resetting the COMVel of moving molecules is " << zSysCOMVel << endl;  
 #ifdef IS_MPI
   }
 #endif
@@ -798,20 +771,20 @@ template<typename T> void ZConstraint<T>::doZconstrain
   Atom** zconsAtoms;
   double totalFZ; 
   double totalFZ_local;
-  double COMvel[3];   
   double COM[3];
   double force[3];
 
-
-
   //constrain the molecules which do not reach the specified positions  
     
   //Zero Out the force of z-contrained molecules    
   totalFZ_local = 0;
 
   //calculate the total z-contrained force of fixed z-contrained molecules
+  
+  //cout << "before zero out z-constraint force on fixed z-constraint molecuels "
+  //       << "total force is " << calcTotalForce() << endl;
 
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
     
     if (states[i] == zcsFixed){
       
@@ -825,10 +798,11 @@ template<typename T> void ZConstraint<T>::doZconstrain
       } 
       totalFZ_local += fz[i];
 
-//       cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i] 
-//              <<"\tcurrent zpos: " << COM[whichDirection] 
-//              << "\tcurrent fz: " <<fz[i] << endl;
+      //cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i] 
+      //      <<"\tcurrent zpos: " << COM[whichDirection] 
+      //      << "\tcurrent fz: " <<fz[i] << endl;
 
+
     }
     
   } 
@@ -846,7 +820,7 @@ template<typename T> void ZConstraint<T>::doZconstrain
   force[1]= 0;
   force[2]= 0;
 
-  for(int i = 0; i < zconsMols.size(); i++){
+  for(int i = 0; i < (int)(zconsMols.size()); i++){
 
     if (states[i] == zcsFixed){  
   
@@ -854,8 +828,8 @@ template<typename T> void ZConstraint<T>::doZconstrain
       zconsAtoms = zconsMols[i]->getMyAtoms();  
     
       for(int j =0; j < nAtomOfCurZConsMol; j++) {
-      force[whichDirection] = -fz[i]/ nAtomOfCurZConsMol;
-        //force[whichDirection] = - forcePolicy->getZFOfFixedZMols(zconsMols[i], zconsAtoms[j], fz[i]);
+        //force[whichDirection] = -fz[i]/ nAtomOfCurZConsMol;
+        force[whichDirection] = - forcePolicy->getZFOfFixedZMols(zconsMols[i], zconsAtoms[j], fz[i]);
         zconsAtoms[j]->addFrc(force);
       }
     
@@ -863,58 +837,42 @@ template<typename T> void ZConstraint<T>::doZconstrain
   
   } 
 
-//   cout << "after zero out z-constraint force on fixed z-constraint molecuels "
-//        << "total force is " << calcTotalForce() << endl;
+  //cout << "after zero out z-constraint force on fixed z-constraint molecuels "
+  //      << "total force is " << calcTotalForce() << endl;
+   
 
-  //calculate the number of atoms of moving z-constrained molecules
-  int nMovingZAtoms_local;
-  int nMovingZAtoms;
-  
-  nMovingZAtoms_local = 0;
-  for(int i = 0; i < zconsMols.size(); i++)
-    if(states[i] == zcsMoving)
-     nMovingZAtoms_local += zconsMols[i]->getNAtoms();
-  
-#ifdef IS_MPI
-  MPI_Allreduce(&nMovingZAtoms_local, &nMovingZAtoms, 1, 
-                      MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
-#else
-  nMovingZAtoms = nMovingZAtoms_local;
-#endif
-
   force[0]= 0;
   force[1]= 0;
   force[2]= 0;
 
   //modify the forces of unconstrained molecules
-  for(int i = 0; i < unconsMols.size(); i++){
+  for(int i = 0; i < (int)(unconsMols.size()); i++){
      
      Atom** unconsAtoms = unconsMols[i]->getMyAtoms();
      
      for(int j = 0; j < unconsMols[i]->getNAtoms(); j++){          
-       force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms);
-       //force[whichDirection] = forcePolicy->getZFOfMovingMols(unconsAtoms[j],totalFZ);
+       //force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms);
+       force[whichDirection] = forcePolicy->getZFOfMovingMols(unconsAtoms[j],totalFZ);
        unconsAtoms[j]->addFrc(force);
      }
      
   }      
 
  //modify the forces of moving z-constrained molecules
-  for(int i = 0; i < zconsMols.size(); i++) {
+  for(int i = 0; i < (int)(zconsMols.size()); i++) {
     if (states[i] == zcsMoving){
     
       Atom** movingZAtoms = zconsMols[i]->getMyAtoms();     
 
       for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){
-        force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms);
-        //force[whichDirection] = forcePolicy->getZFOfMovingMols(movingZAtoms[j],totalFZ);
+        //force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms);
+        force[whichDirection] = forcePolicy->getZFOfMovingMols(movingZAtoms[j],totalFZ);
         movingZAtoms[j]->addFrc(force);
       }
     }
   }
-
-  //cout << "after substracting z-constraint force from moving molecuels "
-  //      << "total force is " << calcTotalForce()  << endl;
+//  cout << "after substracting z-constraint force from moving molecuels "
+//        << "total force is " << calcTotalForce()  << endl;
 
 }
 
@@ -938,17 +896,17 @@ template<typename T> void ZConstraint<T>::doHarmonic()
 
   totalFZ_local = 0;
 
-  for(int i = 0; i < zconsMols.size(); i++) {
+  for(int i = 0; i < (int)(zconsMols.size()); i++) {
 
     if (states[i] == zcsMoving){
       zconsMols[i]->getCOM(COM);
-      cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] 
-	   << "\tcurrent zpos: " << COM[whichDirection] << endl;
+//       cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] 
+// 	   << "\tcurrent zpos: " << COM[whichDirection] << endl;
+
+      diff = COM[whichDirection] -zPos[i];
     
-    diff = COM[whichDirection] -zPos[i];
-    
       harmonicU = 0.5 * kz[i] * diff * diff;  
-    info->lrPot += harmonicU;
+      info->lrPot += harmonicU;
 
       harmonicF =  - kz[i] * diff;
       totalFZ_local += harmonicF;
@@ -958,8 +916,8 @@ template<typename T> void ZConstraint<T>::doHarmonic()
       Atom** movingZAtoms = zconsMols[i]->getMyAtoms();     
 
        for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){          
-        force[whichDirection] = harmonicF / zconsMols[i]->getNAtoms();
-         //force[whichDirection] = forcePolicy->getHFOfFixedZMols(zconsMols[i], movingZAtoms[j], harmonicF);
+        //force[whichDirection] = harmonicF / zconsMols[i]->getNAtoms();
+        force[whichDirection] = forcePolicy->getHFOfFixedZMols(zconsMols[i], movingZAtoms[j], harmonicF);
          movingZAtoms[j]->addFrc(force);
        }
     }
@@ -972,22 +930,28 @@ template<typename T> void ZConstraint<T>::doHarmonic()
   MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);  
 #endif
 
+  //cout << "before substracting harmonic force from moving molecuels "
+  //      << "total force is " << calcTotalForce()  << endl;
+
   force[0]= 0;
   force[1]= 0;
   force[2]= 0;
 
   //modify the forces of unconstrained molecules
-  for(int i = 0; i < unconsMols.size(); i++){
+  for(int i = 0; i < (int)(unconsMols.size()); i++){
      
      Atom** unconsAtoms = unconsMols[i]->getMyAtoms();
      
      for(int j = 0; j < unconsMols[i]->getNAtoms(); j++){          
-       force[whichDirection] = - totalFZ /totNumOfUnconsAtoms;
-       //force[whichDirection] = - forcePolicy->getHFOfUnconsMols(unconsAtoms[j], totalFZ);
+       //force[whichDirection] = - totalFZ /totNumOfUnconsAtoms;
+       force[whichDirection] = - forcePolicy->getHFOfUnconsMols(unconsAtoms[j], totalFZ);
        unconsAtoms[j]->addFrc(force);     
      }
   }   
 
+  //cout << "after substracting harmonic force from moving molecuels "
+  //      << "total force is " << calcTotalForce()  << endl;
+
 }
 
 /**
@@ -1003,7 +967,7 @@ template<typename T> bool ZConstraint<T>::checkZConsSt
   
   changed_local = 0;
   
-  for(int i =0; i < zconsMols.size(); i++){
+  for(int i =0; i < (int)(zconsMols.size()); i++){
 
     zconsMols[i]->getCOM(COM);
     diff = fabs(COM[whichDirection] - zPos[i]);  
@@ -1023,8 +987,9 @@ template<typename T> bool ZConstraint<T>::checkZConsSt
 #else
   MPI_Allreduce(&changed_local, &changed, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD);
 #endif
-  
+
   return (changed > 0);
+
 }
 
 template<typename T> bool ZConstraint<T>::haveFixedZMols(){
@@ -1034,7 +999,7 @@ template<typename T> bool ZConstraint<T>::haveFixedZMo
 
   havingFixed_local = 0;
 
-  for(int i = 0; i < zconsMols.size(); i++)
+  for(int i = 0; i < (int)(zconsMols.size()); i++)
     if (states[i] == zcsFixed){
       havingFixed_local = 1;
     break;
@@ -1046,7 +1011,7 @@ template<typename T> bool ZConstraint<T>::haveFixedZMo
   MPI_Allreduce(&havingFixed_local, &havingFixed, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD);
 #endif
 
-  return havingFixed > 0 ? true : false;
+  return (havingFixed > 0);
 }
 
 
@@ -1060,7 +1025,7 @@ template<typename T> bool ZConstraint<T>::haveMovingZM
 
   havingMoving_local = 0;
 
-  for(int i = 0; i < zconsMols.size(); i++)
+  for(int i = 0; i < (int)(zconsMols.size()); i++)
     if (states[i] == zcsMoving){
       havingMoving_local = 1;
     break;
@@ -1072,7 +1037,7 @@ template<typename T> bool ZConstraint<T>::haveMovingZM
   MPI_Allreduce(&havingMoving_local, &havingMoving, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD);
 #endif
 
-  return havingMoving > 0 ? true : false;
+  return (havingMoving > 0);
   
 }
 
@@ -1142,7 +1107,7 @@ template<typename T> double ZConstraint<T>::calcSysCOM
 
   massOfZCons_local = 0;
   
-  for(int i = 0; i < massOfZConsMols.size(); i++){
+  for(int i = 0; i < (int)(massOfZConsMols.size()); i++){
     massOfZCons_local += massOfZConsMols[i];
   }
 #ifndef IS_MPI
@@ -1193,7 +1158,7 @@ template<typename T> void ZConstraint<T>::PolicyByNumb
   int nMovingZAtoms;
   
   nMovingZAtoms_local = 0;
-  for(int i = 0; i < (zconsIntegrator->zconsMols).size(); i++)
+  for(int i = 0; i < (int)((zconsIntegrator->zconsMols).size()); i++)
     if((zconsIntegrator->states)[i] == (zconsIntegrator->zcsMoving))
      nMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getNAtoms();
   
@@ -1203,18 +1168,6 @@ template<typename T> void ZConstraint<T>::PolicyByNumb
   nMovingZAtoms = nMovingZAtoms_local;
 #endif
   totNumOfMovingAtoms = nMovingZAtoms + zconsIntegrator->totNumOfUnconsAtoms;
-
-#ifdef IS_MPI
-  if(worldRank == 0){
-#endif
-    std::cerr << "\n"
-	      << "*******************************************\n"
-	      << " fiished Policy by numbr()\n"
-	      << "*******************************************\n"
-	      << "\n";
-#ifdef IS_MPI
-  }
-#endif
 }
 
 template<typename T>double ZConstraint<T>::PolicyByNumber::getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce){
@@ -1243,7 +1196,7 @@ template<typename T> void ZConstraint<T>::PolicyByMass
   double massOfMovingZAtoms;
   
   massOfMovingZAtoms_local = 0;
-  for(int i = 0; i < (zconsIntegrator->zconsMols).size(); i++)
+  for(int i = 0; i < (int)((zconsIntegrator->zconsMols).size()); i++)
     if((zconsIntegrator->states)[i] == (zconsIntegrator->zcsMoving))
      massOfMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getTotalMass();
   
@@ -1252,7 +1205,7 @@ template<typename T> void ZConstraint<T>::PolicyByMass
 #else
   massOfMovingZAtoms = massOfMovingZAtoms_local;
 #endif
-  totMassOfMovingAtoms = massOfMovingZAtoms_local + zconsIntegrator->totalMassOfUncons;
+  totMassOfMovingAtoms = massOfMovingZAtoms + zconsIntegrator->totalMassOfUncons;
 }
 
 template<typename T> double ZConstraint<T>::PolicyByMass::getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce){