Changes in / [a98603:cc2ee5]


Ignore:
Location:
src
Files:
3 edited

Legend:

Unmodified
Added
Removed

  • src/analyzer.cpp

    ra98603 rcc2ee5  
    2929  ForceMatrix Shielding;
    3030  ForceMatrix ShieldingPAS;
    31   ForceMatrix Chi;
    32   ForceMatrix ChiPAS;
    3331  EnergyMatrix Time;
    3432  EnergyMatrix EnergyFragments;
    … …  
    3735  ForceMatrix ShieldingFragments;
    3836  ForceMatrix ShieldingPASFragments;
    39   ForceMatrix ChiFragments;
    40   ForceMatrix ChiPASFragments;
    4137  KeySetsContainer KeySet;
    4238  ofstream output;
    … …  
    9490    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
    9591    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
    96     if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
    97     if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
    9892  }
    9993
    … …  
    115109    if(!ShieldingFragments.ParseIndices(argv[1])) return 1;
    116110    if(!ShieldingPASFragments.ParseIndices(argv[1])) return 1;
    117     if(!Chi.ParseIndices(argv[1])) return 1;
    118     if(!ChiPAS.ParseIndices(argv[1])) return 1;
    119     if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
    120     if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
    121     if(!ChiFragments.ParseIndices(argv[1])) return 1;
    122     if(!ChiPASFragments.ParseIndices(argv[1])) return 1;
    123111  }
    124112
    … …  
    134122    if (!ShieldingFragments.ParseFragmentMatrix(argv[1], dir, ShieldingFragmentSuffix, 1, 0)) return 1;
    135123    if (!ShieldingPASFragments.ParseFragmentMatrix(argv[1], dir, ShieldingPASFragmentSuffix, 1, 0)) return 1;
    136     if (!ChiFragments.ParseFragmentMatrix(argv[1], dir, ChiFragmentSuffix, 1, 0)) return 1;
    137     if (!ChiPASFragments.ParseFragmentMatrix(argv[1], dir, ChiPASFragmentSuffix, 1, 0)) return 1;
    138124  }
    139125
    … …  
    173159      for(int k=0;k<ShieldingPAS.ColumnCounter;k++)
    174160        output << scientific << ShieldingPAS.Matrix[ ShieldingPAS.MatrixCounter ][j][k] << "\t";
    175       output << endl;
    176     }
    177     output << endl;
    178 
    179     output << endl << "Total Chis" << endl << "===============" << endl << Chi.Header[Hessian.MatrixCounter] << endl;
    180     for(int j=0;j<Chi.RowCounter[Chi.MatrixCounter];j++) {
    181       for(int k=0;k<Chi.ColumnCounter[Chi.MatrixCounter];k++)
    182         output << scientific << Chi.Matrix[ Chi.MatrixCounter ][j][k] << "\t";
    183       output << endl;
    184     }
    185     output << endl;
    186  
    187     output << endl << "Total Chis PAS" << endl << "===============" << endl << ChiPAS.Header[ChiPAS.MatrixCounter] << endl;
    188     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
    189       for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
    190         output << scientific << ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t";
    191161      output << endl;
    192162    }
    … …  
    258228      output << endl;
    259229    }
    260     output.close();
    261     if (!CreateDataDeltaForcesOrderPerAtom(ChiPAS, ChiPASFragments, KeySet, argv[3], "DeltaChisPAS-Order", "Plot of error between approximated Chis and full Chis versus the Bond Order", datum)) return 1;
    262     if (!CreateDataForcesOrderPerAtom(ChiPASFragments, KeySet, argv[3], "ChisPAS-Order", "Plot of approximated Chis versus the Bond Order", datum)) return 1;
    263     if (!AppendOutputFile(output, argv[3], "ChisPAS-Order.dat" )) return false;
    264     output << endl << "# Full" << endl;
    265     for(int j=0;j<ChiPAS.RowCounter[ChiPAS.MatrixCounter];j++) {
    266       output << j << "\t";
    267       for(int k=0;k<ChiPAS.ColumnCounter[ChiPAS.MatrixCounter];k++)
    268         output << scientific <<  ChiPAS.Matrix[ ChiPAS.MatrixCounter ][j][k] << "\t"; //*(((k>1) && (k<6))? 1.e6 : 1.) << "\t";
    269       output << endl;
    270     }
    271     output.close();
    272   }
     230  }
     231  output.close();
    273232
    274233 
    … …  
    445404    }
    446405    output << "'ShieldingsPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
    447     output.close(); 
    448     output2.close(); 
    449 
    450     if(!OpenOutputFile(output, argv[3], "ChisPAS-Order.pyx")) return 1;
    451     if(!OpenOutputFile(output2, argv[3], "DeltaChisPAS-Order.pyx")) return 1;
    452     CreatePlotHeader(output, "ChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
    453     CreatePlotHeader(output2, "DeltaChisPAS-Order", 1, "top right", NULL, NULL,  1, 5, "nuclei index", "iso chemical Chi value [ppm]");
    454     output << "set boxwidth " << step << endl;
    455     output << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
    456     output2 << "plot [0:" << ChiPAS.RowCounter[ChiPAS.MatrixCounter]+10 << "]\\" << endl;
    457     for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
    458       output << "'ChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1+" << step*(double)BondOrder << "):7 with boxes, \\" << endl;
    459       output2 << "'DeltaChisPAS-Order.dat' index " << BondOrder << " title 'Order " << BondOrder+1 << "' using ($1):7 with linespoints";
    460       if (BondOrder-1 != KeySet.Order)
    461         output2 << ", \\" << endl;
    462     }
    463     output << "'ChisPAS-Order.dat' index " << KeySet.Order << " title 'Full' using ($1+" << step*(double)KeySet.Order << "):7 with boxes" << endl;
    464406    output.close(); 
    465407    output2.close(); 

  • src/joiner.cpp

    ra98603 rcc2ee5  
    2828  ForceMatrix ShieldingFragments;
    2929  ForceMatrix ShieldingPASFragments;
    30   EnergyMatrix Chi;
    31   EnergyMatrix ChiPAS;
    32   EnergyMatrix ChiFragments;
    33   EnergyMatrix ChiPASFragments;
    3430  KeySetsContainer KeySet; 
    3531  stringstream prefix;
    … …  
    7066    if (!Shielding.ParseFragmentMatrix(argv[1], dir, ShieldingSuffix, 1, 0)) return 1;
    7167    if (!ShieldingPAS.ParseFragmentMatrix(argv[1], dir, ShieldingPASSuffix, 1, 0)) return 1;
    72     if (!Chi.ParseFragmentMatrix(argv[1], dir, ChiSuffix, 1, 0)) return 1;
    73     if (!ChiPAS.ParseFragmentMatrix(argv[1], dir, ChiPASSuffix, 1, 0)) return 1;
    7468  }
    7569
    … …  
    8579    if(!Shielding.ParseIndices(argv[1])) return 1;
    8680    if(!ShieldingPAS.ParseIndices(argv[1])) return 1;
    87     if(!Chi.ParseIndices(argv[1])) return 1;
    88     if(!ChiPAS.ParseIndices(argv[1])) return 1;
    8981  }
    9082
    9183  // ---------- Parse the KeySets into an array ---------------
    9284  if (!KeySet.ParseKeySets(argv[1], Force.RowCounter, Force.MatrixCounter)) return 1;
     85
    9386  if (!KeySet.ParseManyBodyTerms()) return 1;
    94 
    9587  if (!EnergyFragments.AllocateMatrix(Energy.Header, Energy.MatrixCounter, Energy.RowCounter, Energy.ColumnCounter)) return 1;
    9688  if (Hcorrected)  HcorrectionFragments.AllocateMatrix(Hcorrection.Header, Hcorrection.MatrixCounter, Hcorrection.RowCounter, Hcorrection.ColumnCounter);
    … …  
    9991    if (!ShieldingFragments.AllocateMatrix(Shielding.Header, Shielding.MatrixCounter, Shielding.RowCounter, Shielding.ColumnCounter)) return 1;
    10092    if (!ShieldingPASFragments.AllocateMatrix(ShieldingPAS.Header, ShieldingPAS.MatrixCounter, ShieldingPAS.RowCounter, ShieldingPAS.ColumnCounter)) return 1;
    101     if (!ChiFragments.AllocateMatrix(Chi.Header, Chi.MatrixCounter, Chi.RowCounter, Chi.ColumnCounter)) return 1;
    102     if (!ChiPASFragments.AllocateMatrix(ChiPAS.Header, ChiPAS.MatrixCounter, ChiPAS.RowCounter, ChiPAS.ColumnCounter)) return 1;
    10393  }
    10494 
    … …  
    10999    if(!Shielding.SetLastMatrix(0., 2)) return 1;
    110100    if(!ShieldingPAS.SetLastMatrix(0., 2)) return 1;
    111     if(!Chi.SetLastMatrix(0., 2)) return 1;
    112     if(!ChiPAS.SetLastMatrix(0., 2)) return 1;
    113101  }
    114102
    … …  
    131119    if (!Force.SumSubForces(ForceFragments, KeySet, BondOrder, 1.)) return 1;
    132120    if (periode != NULL) { // also look for PAS values
    133       cout << "Summing shieldings and susceptibilities of order " << BondOrder+1 << " ..." << endl;
     121      cout << "Summing shieldings of order " << BondOrder+1 << " ..." << endl;
    134122      if (!ShieldingFragments.SumSubManyBodyTerms(Shielding, KeySet, BondOrder)) return 1;
    135123      if (!Shielding.SumSubForces(ShieldingFragments, KeySet, BondOrder, 1.)) return 1;
    136124      if (!ShieldingPASFragments.SumSubManyBodyTerms(ShieldingPAS, KeySet, BondOrder)) return 1;
    137125      if (!ShieldingPAS.SumSubForces(ShieldingPASFragments, KeySet, BondOrder, 1.)) return 1;
    138       if (!ChiFragments.SumSubManyBodyTerms(Chi, KeySet, BondOrder)) return 1;
    139       if (!Chi.SumSubForces(ChiFragments, KeySet, BondOrder, 1.)) return 1;
    140       if (!ChiPASFragments.SumSubManyBodyTerms(ChiPAS, KeySet, BondOrder)) return 1;
    141       if (!ChiPAS.SumSubForces(ChiPASFragments, KeySet, BondOrder, 1.)) return 1;
    142126    }
    143127
    … …  
    154138      if (!Shielding.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingSuffix)) return 1;
    155139      if (!ShieldingPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ShieldingPASSuffix)) return 1;
    156       if (!Chi.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiSuffix)) return 1;
    157       if (!ChiPAS.WriteLastMatrix(argv[1], (prefix.str()).c_str(), ChiPASSuffix)) return 1;
    158140    }
    159141  }
    … …  
    178160    prefix << dir << ShieldingPASFragmentSuffix;
    179161    if (!ShieldingPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
    180     prefix.str(" ");
    181     prefix << dir << ChiFragmentSuffix;
    182     if (!ChiFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
    183     prefix.str(" ");
    184     prefix << dir << ChiPASFragmentSuffix;
    185     if (!ChiPASFragments.WriteTotalFragments(argv[1], (prefix.str()).c_str())) return 1;
    186162  }
    187163
    … …  
    193169    if (!Shielding.WriteLastMatrix(argv[1], dir, ShieldingFragmentSuffix)) return 1;
    194170    if (!ShieldingPAS.WriteLastMatrix(argv[1], dir, ShieldingPASFragmentSuffix)) return 1;
    195     if (!Chi.WriteLastMatrix(argv[1], dir, ChiFragmentSuffix)) return 1;
    196     if (!ChiPAS.WriteLastMatrix(argv[1], dir, ChiPASFragmentSuffix)) return 1;
    197171  }
    198172

  • src/parser.hpp

    ra98603 rcc2ee5  
    2525#define ShieldingFragmentSuffix ".sigma_all_fragment.all"
    2626#define ShieldingPASFragmentSuffix ".sigma_all_PAS_fragment.all"
    27 #define ChiSuffix ".chi_all.csv"
    28 #define ChiPASSuffix ".chi_all_PAS.csv"
    29 #define ChiFragmentSuffix ".chi_all_fragment.all"
    30 #define ChiPASFragmentSuffix ".chi_all_PAS_fragment.all"
    3127#define TimeSuffix ".speed"
    3228#define EnergyFragmentSuffix ".energyfragment.all"
Note: See TracChangeset for help on using the changeset viewer.