Changes in / [71e7c7:631dcb]

Location:

src

Files:

• analyzer.cpp (modified) (2 diffs)
• joiner.cpp (modified) (3 diffs)

src/analyzer.cpp

@@ -222 +222 @@
     output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
-      for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
+      for(int k=0;k<ChiPAS.ColumnCounter[Chi.MatrixCounter];k++)
         output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
       output << endl;
@@ -523 +523 @@
     output.close();  
     output2.close();  
-
-    if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
-    if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
-    CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
-    output << "set boxwidth " << step << endl;
-    output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
-    for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
-      output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
-      output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
-      if (BondOrder-1 != KeySet.Order)
-        output2 << ", \\" << endl;
-    }
-    output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
-    output.close();  
-    output2.close();  
   }
 

src/joiner.cpp

@@ -34 +34 @@
   ForceMatrix ShieldingFragments;
   ForceMatrix ShieldingPASFragments;
-  ForceMatrix Chi;
-  ForceMatrix ChiPAS;
-  ForceMatrix ChiFragments;
-  ForceMatrix ChiPASFragments;
+  EnergyMatrix Chi;
+  EnergyMatrix ChiPAS;
+  EnergyMatrix ChiFragments;
+  EnergyMatrix ChiPASFragments;
   KeySetsContainer KeySet;  
   stringstream prefix;
@@ -104 +104 @@
     if(!Shielding.ParseIndices(argv[1])) return 1;
     if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
-    if(!Chi.ParseIndices(argv[1])) return 1;
-    if(!ChiPAS.ParseIndices(argv[1])) return 1;
+    //if(!Chi.ParseIndices()) return 1;
+    //if(!ChiPAS.ParseIndices()) return 1;
   }
 
@@ -167 +167 @@
       if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
       if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
-      if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!Chi.SumSubEnergy(ChiFragments, NULL, KeySet, BondOrder, 1.)) return 1;
       if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
-      if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
+      if (!ChiPAS.SumSubEnergy(ChiPASFragments, NULL,KeySet, BondOrder, 1.)) return 1;
     }