Changeset 09f4dc for molecuilder/src/datacreator.cpp

Timestamp:

Jul 23, 2009, 9:14:18 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3b470f

Parents:

2218dca (diff), 6ce722 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'HessianMatrix'

File:

• molecuilder/src/datacreator.cpp (modified) (36 diffs)

molecuilder/src/datacreator.cpp

@@ -63 +63 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragments.Header << endl;
+  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
     for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) {
       for(int j=Fragments.RowCounter[ KeySet.OrderSet[BondOrder][i] ];j--;)
-        for(int k=Fragments.ColumnCounter;k--;)
+        for(int k=Fragments.ColumnCounter[ KeySet.OrderSet[BondOrder][i] ];k--;)
           Fragments.Matrix[Fragments.MatrixCounter][j][k] += Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
     }
     output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragments.ColumnCounter;l++)
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
       output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
     output << endl;
@@ -96 +96 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragments.Header << endl;
+  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   Fragments.SetLastMatrix(Energy.Matrix[Energy.MatrixCounter],0);
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
     for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) {
       for(int j=Fragments.RowCounter[ KeySet.OrderSet[BondOrder][i] ];j--;)
-        for(int k=Fragments.ColumnCounter;k--;)
+        for(int k=Fragments.ColumnCounter[ KeySet.OrderSet[BondOrder][i] ];k--;)
           Fragments.Matrix[Fragments.MatrixCounter][j][k] -= Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
     }
     output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragments.ColumnCounter;l++)
+    for (int l=0;l<Fragments.ColumnCounter[Energy.MatrixCounter];l++)
       if (fabs(Energy.Matrix[Energy.MatrixCounter][ Energy.RowCounter[Energy.MatrixCounter]-1 ][l]) < MYEPSILON)
         output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter]-1 ][l];
@@ -133 +133 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "# Order\tFrag.No.\t" << Fragments.Header << endl;
+  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   Fragments.SetLastMatrix(0.,0);
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
@@ -139 +139 @@
     output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder];
     CreateForce(Fragments, Fragments.MatrixCounter);
-    for (int l=0;l<Fragments.ColumnCounter;l++)
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
        output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
     output << endl;
@@ -165 +165 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "# Order\tFrag.No.\t" << Fragments.Header << endl;
+  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter],0);
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
@@ -171 +171 @@
     output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder];
     CreateForce(Fragments, Fragments.MatrixCounter);
-    for (int l=0;l<Fragments.ColumnCounter;l++)
+    for (int l=0;l<Fragments.ColumnCounter[Fragments.MatrixCounter];l++)
        output << scientific << "\t" << Fragments.Matrix[Fragments.MatrixCounter][ Fragments.RowCounter[Fragments.MatrixCounter] ][l];
     output << endl;
@@ -198 +198 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header << endl;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0);
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
@@ -207 +207 @@
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter;l++) {
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
         if (((l+1) % 3) == 0) {
           norm = 0.;
@@ -244 +244 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "# AtomNo\t" << Fragments.Header << endl;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
     //cout << "Current order is " << BondOrder << "." << endl;
@@ -252 +252 @@
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
-      for (int l=0;l<Fragments.ColumnCounter;l++)
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
         output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
       output << endl;
@@ -262 +262 @@
 };
 
+
+/** Plot hessian error vs. vs atom vs. order.
+ * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySet KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 
+{
+  stringstream filename;
+  ofstream output;
+  double norm = 0.;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  cout << msg << endl;
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
+  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
+  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+    //cout << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySet, BondOrder, -1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
+        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+      }
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
+/** Plot hessian error vs. vs atom vs. order in the frobenius norm.
+ * \param &Hessian HessianMatrix containing reference values (in MatrixCounter matrix)
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySet KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 
+{
+  stringstream filename;
+  ofstream output;
+  double norm = 0;
+  double tmp;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  cout << msg << endl;
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t";
+  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
+  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+    output << "Order" << BondOrder+1 << "\t";
+  }
+  output << endl;
+  output << Fragments.RowCounter[ Fragments.MatrixCounter ] << "\t";
+  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+    //cout << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySet, BondOrder, -1.);
+    // frobenius norm of errors per atom
+    norm = 0.;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++) {
+        tmp = Fragments.Matrix[Fragments.MatrixCounter][ j ][l];
+        norm += tmp*tmp;
+      }
+    }
+    output << scientific << sqrt(norm)/(Fragments.RowCounter[ Fragments.MatrixCounter ]*Fragments.ColumnCounter[ Fragments.MatrixCounter] ) << "\t";
+  }
+  output << endl;
+  output.close();
+  return true;
+};
+
+/** Plot hessian error vs. vs atom vs. order.
+ * \param &Fragments HessianMatrix class containing matrix values
+ * \param KeySet KeySetContainer class holding bond KeySetContainer::Order
+ * \param *prefix prefix in filename (without ending)
+ * \param *msg message to be place in first line as a comment
+ * \param *datum current date and time
+ * \return true if file was written successfully
+ */
+bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum) 
+{
+  stringstream filename;
+  ofstream output;
+
+  filename << prefix << ".dat";
+  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false; 
+  cout << msg << endl;
+  output << "# " << msg << ", created on " << datum;
+  output << "# AtomNo\t" << Fragments.Header[ Fragments.MatrixCounter ] << endl;
+  Fragments.SetLastMatrix(0., 0);
+  for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
+    //cout << "Current order is " << BondOrder << "." << endl;
+    Fragments.SumSubHessians(Fragments, KeySet, BondOrder, 1.);
+    // errors per atom
+    output << endl << "#Order\t" << BondOrder+1 << endl;
+    for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
+      output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";
+      for (int l=0;l<Fragments.ColumnCounter[ Fragments.MatrixCounter ];l++)
+        output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t";
+      output << endl;
+    }
+    output << endl;
+  }
+  output.close();
+  return true;
+};
+
 /** Plot matrix vs. fragment.
  */
@@ -273 +394 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum << endl;
-  output << "#Order\tFrag.No.\t" << Fragment.Header << endl;
+  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
     for(int i=0;i<KeySet.FragmentsPerOrder[BondOrder];i++) {
       output << BondOrder+1 << "\t" << KeySet.OrderSet[BondOrder][i]+1;
       CreateFragment(Fragment, KeySet.OrderSet[BondOrder][i]);
-      for (int l=0;l<Fragment.ColumnCounter;l++)
+      for (int l=0;l<Fragment.ColumnCounter[ KeySet.OrderSet[BondOrder][i] ];l++)
         output << scientific << "\t" << Fragment.Matrix[ KeySet.OrderSet[BondOrder][i] ][ Fragment.RowCounter[ KeySet.OrderSet[BondOrder][i] ] ][l];
       output << endl;
@@ -297 +418 @@
     for(int i=KeySet.FragmentsPerOrder[BondOrder];i--;) {
       if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) < fabs(Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][1])) {
-        for (int k=Fragments.ColumnCounter;k--;)
+        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
           Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
       }
@@ -314 +435 @@
     int i=0;
     do {  // first get a minimum value unequal to 0
-      for (int k=Fragments.ColumnCounter;k--;)
+      for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
         Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
       i++;
@@ -320 +441 @@
     for(;i<KeySet.FragmentsPerOrder[BondOrder];i++) { // then find lowest
       if (fabs(Fragments.Matrix[ Fragments.MatrixCounter ][j][1]) > fabs(Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][1])) {
-        for (int k=Fragments.ColumnCounter;k--;)
+        for (int k=Fragments.ColumnCounter[ Fragments.MatrixCounter ];k--;)
           Fragments.Matrix[ Fragments.MatrixCounter ][j][k] = Fragments.Matrix[ KeySet.OrderSet[BondOrder][i] ][j][k];
       }
@@ -338 +459 @@
   cout << msg << endl;
   output << "# " << msg << ", created on " << datum;
-  output << "#Order\tFrag.No.\t" << Fragment.Header << endl;
+  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
   // max
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
@@ -344 +465 @@
     CreateFragmentOrder(Fragment, KeySet, BondOrder);
     output << BondOrder+1 << "\t" << KeySet.FragmentsPerOrder[BondOrder];
-    for (int l=0;l<Fragment.ColumnCounter;l++)
+    for (int l=0;l<Fragment.ColumnCounter[ Fragment.MatrixCounter ];l++)
       output << scientific << "\t" << Fragment.Matrix[ Fragment.MatrixCounter ][ Fragment.RowCounter[ Fragment.MatrixCounter ]-1 ][l];
     output << endl;
@@ -358 +479 @@
 void CreateEnergy(class MatrixContainer &Energy, int MatrixNumber)
 {
-  for(int k=0;k<Energy.ColumnCounter;k++)
+  for(int k=0;k<Energy.ColumnCounter[MatrixNumber];k++)
     Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber] ] [k] =  Energy.Matrix[MatrixNumber][ Energy.RowCounter[MatrixNumber]-1 ] [k];
 };
@@ -369 +490 @@
 void CreateMinimumForce(class MatrixContainer &Force, int MatrixNumber)
 {
-  for (int l=Force.ColumnCounter;l--;)
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
     Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=5;l<Force.ColumnCounter;l+=3) {
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
     double stored = 0;
     int k=0;
@@ -404 +525 @@
 {
   int divisor = 0;
-  for (int l=Force.ColumnCounter;l--;)
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
     Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=5;l<Force.ColumnCounter;l+=3) {
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
     double tmp = 0;
     for (int k=Force.RowCounter[MatrixNumber];k--;) {
@@ -428 +549 @@
 void CreateMaximumForce(class MatrixContainer &Force, int MatrixNumber)
 {
-  for (int l=5;l<Force.ColumnCounter;l+=3) {
+  for (int l=5;l<Force.ColumnCounter[MatrixNumber];l+=3) {
     double stored = 0;
     for (int k=Force.RowCounter[MatrixNumber];k--;) {
@@ -460 +581 @@
 void CreateVectorSumForce(class MatrixContainer &Force, int MatrixNumber)
 {
-  for (int l=Force.ColumnCounter;l--;)
+  for (int l=Force.ColumnCounter[MatrixNumber];l--;)
     Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] = 0.;
-  for (int l=0;l<Force.ColumnCounter;l++) {
+  for (int l=0;l<Force.ColumnCounter[MatrixNumber];l++) {
     for (int k=Force.RowCounter[MatrixNumber];k--;)
       Force.Matrix[MatrixNumber][ Force.RowCounter[MatrixNumber] ][l] += Force.Matrix[MatrixNumber][k][l];
@@ -538 +659 @@
 void AbsEnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Energy.Header);
+  stringstream line(Energy.Header[ Energy.MatrixCounter ]);
   string token;
 
   getline(line, token, '\t');
-  for (int i=2; i<= Energy.ColumnCounter;i++) {
+  for (int i=2; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
       token.erase(0,1);
     output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+2 << ")) " << uses;
-    if (i != (Energy.ColumnCounter))
+    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
       output << ", \\";
     output << endl;
@@ -562 +683 @@
 void EnergyPlotLine(ofstream &output, class MatrixContainer &Energy, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Energy.Header);
+  stringstream line(Energy.Header[Energy.MatrixCounter]);
   string token;
 
   getline(line, token, '\t');
-  for (int i=1; i<= Energy.ColumnCounter;i++) {
+  for (int i=1; i<= Energy.ColumnCounter[Energy.MatrixCounter];i++) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
       token.erase(0,1);
     output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":" << i+2 << " " << uses;
-    if (i != (Energy.ColumnCounter))
+    if (i != (Energy.ColumnCounter[Energy.MatrixCounter]))
       output << ", \\";
     output << endl;
@@ -586 +707 @@
 void ForceMagnitudePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Force.Header);
+  stringstream line(Force.Header[Force.MatrixCounter]);
   string token;
 
@@ -594 +715 @@
   getline(line, token, '\t');
   getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter;i+=NDIM) {
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
@@ -600 +721 @@
     token.erase(token.length(), 1);  // kill residual index char (the '0')
     output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses;
-    if (i != (Force.ColumnCounter-1))
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
       output << ", \\";
     output << endl;
@@ -617 +738 @@
 void AbsFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Force.Header);
+  stringstream line(Force.Header[Force.MatrixCounter]);
   string token;
 
@@ -625 +746 @@
   getline(line, token, '\t');
   getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter;i+=NDIM) {
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
@@ -631 +752 @@
     token.erase(token.length(), 1);  // kill residual index char (the '0')
     output << "'" << prefix << ".dat' title '" << token << "' using " << xargument << ":(abs($" << i+1 << ")) " << uses;
-    if (i != (Force.ColumnCounter-1))
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
       output << ", \\";
     output << endl;
@@ -648 +769 @@
 void BoxesForcePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Force.Header);
+  stringstream line(Force.Header[Force.MatrixCounter]);
   char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
   string token;
@@ -657 +778 @@
   getline(line, token, '\t');
   getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter;i+=NDIM) {
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
@@ -663 +784 @@
     token.erase(token.length(), 1);  // kill residual index char (the '0')
     output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):(sqrt($" << i+1 << "*$" << i+1 << "+$" << i+2 << "*$" << i+2 << "+$" << i+3 << "*$" << i+3 << ")) " << uses << " " << fillcolor[(i-7)/3];
-    if (i != (Force.ColumnCounter-1))
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
       output << ", \\";
     output << endl;
@@ -680 +801 @@
 void BoxesFirstForceValuePlotLine(ofstream &output, class MatrixContainer &Force, const char *prefix, const char *xargument, const char *uses)
 {
-  stringstream line(Force.Header);
+  stringstream line(Force.Header[Force.MatrixCounter]);
   char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};
   string token;
@@ -689 +810 @@
   getline(line, token, '\t');
   getline(line, token, '\t');
-  for (int i=7; i< Force.ColumnCounter;i+=NDIM) {
+  for (int i=7; i< Force.ColumnCounter[Force.MatrixCounter];i+=NDIM) {
     getline(line, token, '\t');
     while (token[0] == ' ') // remove leading white spaces
@@ -695 +816 @@
     token.erase(token.length(), 1);  // kill residual index char (the '0')
     output << "'" << prefix << ".dat' title '" << token << "' using ($" << xargument << "+" << fixed << setprecision(1) << (double)((i-7)/3)*0.2 << "):" << i+1 << " " << uses << " " << fillcolor[(i-7)/3];
-    if (i != (Force.ColumnCounter-1))
+    if (i != (Force.ColumnCounter[Force.MatrixCounter]-1))
       output << ", \\";
     output << endl;