Changeset fa2d7d

Timestamp:

Oct 17, 2008, 1:22:38 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

f5d7e1

Parents:

f89a9e

Message:

Analyzer now writes usable plot and data files for shielding comparison (both relative (Delta...) and absolute).

We were able to use the ForceMatrix functions in a very straight-forward and simple manner (excellent programming if I may so :)

Location:

molecuilder/src

Files:

• analyzer.cpp (modified) (1 diff)
• datacreator.cpp (modified) (1 diff)

molecuilder/src/analyzer.cpp

@@ -390 +390 @@
   if (periode != NULL) { // also look for PAS values
     if(!OpenOutputFile(output, argv[3], "ShieldingsPAS-Order.pyx")) return 1;
+    if(!OpenOutputFile(output2, argv[3], "DeltaShieldingsPAS-Order.pyx")) return 1;
     CreatePlotHeader(output, "ShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
+    CreatePlotHeader(output2, "DeltaShieldingsPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical shielding value [ppm]");
     double step=0.8/KeySet.Order;
     output << "set boxwidth " << step << endl;
     output << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
+    output2 << "plot [0:" << ShieldingPAS.RowCounter[ShieldingPAS.MatrixCounter]+10 << "]\\" << endl;
     for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
       output << "'ShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
+      output2 << "'DeltaShieldingsPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
+      if (BondOrder-1 != KeySet.Order)
+        output2 << ", \\" << endl;
     }
     output << "'ShieldingsPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
     output.close();  
+    output2.close();  
   }
 

molecuilder/src/datacreator.cpp

@@ -204 +204 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.);
     // errors per atom
-    output << "#Order\t" << BondOrder+1 << endl;
+    output << endl << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";