Changeset 2f6ae6

Timestamp:

Apr 25, 2008, 10:31:15 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

941b66

Parents:

201832

Message:

CalculateChemicalShieldingByReciprocalCurrentDensity(): .sigma_all_PAS.csv is written with highest values for all ions (used for BOSSANOVA reconstruction)

The setup of the file is similar to pcp.forces.csv, hence joiner may be used in the same way.

File:

• pcp/src/perturbed.c (modified) (1 diff)

pcp/src/perturbed.c

@@ -3289 +3289 @@
         fprintf(SigmaFile,"%lg\t%lg\t%lg\t%lg\t%lg\t\n", iso, delta_sigma, eta, S, A);
         fclose(SigmaFile);
+        sprintf(suffixsigma, ".sigma_all_PAS.csv");
+        if (Lev0->LevelNo == 0) {
+          if ((it == 0) && (ion == 0)) { // if we are the first ion
+            OpenFile(P, &SigmaFile, suffixsigma, "w", P->Call.out[ReadOut]);
+            fprintf(SigmaFile,"# chemical shielding tensor sigma[00,11,22] Principal Axis System, Ecut %lg, seed %i, config %s, run on %s", Lev0->ECut/4., R->Seed, P->Files.default_path, ctime(&seconds));
+            fprintf(SigmaFile,"# Element\tIonNr.\tSigma_XX\tSigma_YY\tSigma_ZZ\tShielding\tanisotropy\tasymmetry\tS\t\tA\n");
+          } else
+            OpenFile(P, &SigmaFile, suffixsigma, "a", P->Call.out[ReadOut]);
+          fprintf(SigmaFile,"%i\t%i\t", it, ion);  // ion type and ion number
+          for (i=0;i<NDIM;i++)
+            fprintf(SigmaFile,"%lg\t", gsl_vector_get(eval,i));
+          fprintf(SigmaFile,"%lg\t%lg\t%lg\t%lg\t%lg\t\n", iso, delta_sigma, eta, S, A);
+          fclose(SigmaFile);
+        }
       }
     }