Merge pull request #5 from francesco086/multi_component_wf

Multi component wf

Author: Ithanil

debug/main.cpp

@@ -59,9 +59,9 @@ class Gauss: public MCISamplingFunctionInterface
             }
     }
 
-    double getAcceptance()
+    double getAcceptance(const double * protoold, const double * protonew)
     {
-        return exp(-(getProtoNew(0)-getProtoOld(0)));
+        return exp(-(protonew[0]-protoold[0]));
     }
 };
 

doc/user_manual.pdf

@@ -344,7 +344,7 @@ \subsection{MCI sampling function interface} % (fold)
 \begin{verbatim}
 <  MCISamplingFunctionInterface(const int &ndim, const int &nproto);
 <  virtual void samplingFunction(const double *in, double * protovalue) = 0;
-<  virtual double getAcceptance() = 0;
+<  virtual double getAcceptance(const double * protoold, const double * protonew) = 0;
 >  int getNDim();
 >  int getNProto();
 >  double getProtoNew(const int &i);
@@ -378,9 +378,9 @@ \subsection{MCI sampling function interface} % (fold)
          }
       }
 
-      double getAcceptance()
+      double getAcceptance(const double * protoold, const double * protonew)
       {
-         return exp(-( this->getProtoNew(0) - this->getProtoOld(0) ));
+         return exp(-( protonew[0] - protoold[0] ));
       }
 };
 \end{verbatim}

doc/user_manual.tex

@@ -39,8 +39,8 @@ class NormalizedLine: public MCISamplingFunctionInterface{
         protovalue[0] = 0.2 * abs(in[0]);
     }
 
-    double getAcceptance(){
-        return this->getProtoNew(0) / this->getProtoOld(0);
+    double getAcceptance(const double * protoold, const double * protonew){
+        return protonew[0] / protoold[0];
     }
 };
 

examples/ex1/main.cpp

@@ -96,8 +96,8 @@ class NN2Sampling: public MCISamplingFunctionInterface{
         protovalues[0] = v*v;
     }
 
-    double getAcceptance(){
-        return getProtoNew(0)/getProtoOld(0);
+    double getAcceptance(const double * protoold, const double * protonew){
+        return protonew[0]/protoold[0];
     }
 };
 

examples/ex2/main.cpp

@@ -52,9 +52,9 @@ class MyInterfaces: public MCISamplingFunctionInterface, public MCIObservableFun
         protovalues[0] = v*v;
     }
 
-    double getAcceptance(){
-        if (getProtoOld(0) == 0.) return 1.;
-        return getProtoNew(0)/getProtoOld(0);
+    double getAcceptance(const double * protoold, const double * protonew){
+        if (protoold[0] == 0.) return 1.;
+        return protonew[0]/protoold[0];
     }
 
     void callBackFunction(const double * in, const bool flag_observation){

examples/ex3/main.cpp

@@ -13,21 +13,30 @@ class MCISamplingFunctionInterface
 public:
     MCISamplingFunctionInterface(const int &ndim, const int &nproto)
     {
-        _ndim=ndim; _nproto=nproto;
-        _protonew = new double[nproto]; _protoold = new double[nproto];
-        for (int i=0; i<nproto; ++i){ _protonew[i]=0.; }
-        for (int i=0; i<nproto; ++i){ _protoold[i]=0.; }
+        _ndim=ndim;
+        _protonew = 0; _protoold = 0;
+        setNProto(nproto);
     }
     virtual ~MCISamplingFunctionInterface()
     {
         delete[] _protonew; delete[] _protoold;
     }
 
+
+    // Setters
+    void setNProto(const int &nproto){
+        _nproto=nproto;
+        if (_protonew != 0) delete[] _protonew;
+        if (_protoold != 0) delete[] _protoold;
+        _protonew = new double[_nproto]; _protoold = new double[_nproto];
+        for (int i=0; i<_nproto; ++i){ _protonew[i]=0.; }
+        for (int i=0; i<_nproto; ++i){ _protoold[i]=0.; }
+    }
+
+
     // Getters
     int getNDim(){ return _ndim;}
     int getNProto(){ return _nproto;}
-    double getProtoNew(const int &i){ return _protonew[i]; }
-    double getProtoOld(const int &i){ return _protoold[i]; }
 
     // Utilities
     void newToOld()
@@ -40,13 +49,18 @@ class MCISamplingFunctionInterface
         samplingFunction(in, _protonew);
     }
 
+    double getAcceptance(){
+        return getAcceptance(_protoold, _protonew);
+    }
+
+
     // --- METHODS THAT MUST BE IMPLEMENTED
     // Function that MCI uses for the proto-sampling function. Computes _protonew
     virtual void samplingFunction(const double *in, double * protovalues) = 0;
     //                                      ^walker position  ^resulting proto-values
 
     // Acceptance function, that uses the new and old values of the proto sampling function
-    virtual double getAcceptance() = 0;
+    virtual double getAcceptance(const double * protoold, const double * protonew) = 0;
 };