Changeset d8bb59 for pcp/src

Timestamp:

Apr 21, 2008, 3:30:10 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

e24bbb

Parents:

1da479

Message:

InitOutputFiles(): ReciSpread and TemperatureFiles added

ReciSpread and TemperatureFiles are initialised with NULL, opened and header is written

Location:

pcp/src

Files:

• output.c (modified) (4 diffs)
• output.h (modified) (1 diff)

pcp/src/output.c

@@ -1160 +1160 @@
   F->MinimisationFile = NULL;
   F->SpreadFile = NULL;
+  F->ReciSpreadFile = NULL;
+  F->TemperatureFile = NULL;
   // process 0 ?
   F->MeOutVis = ((P->Par.my_color_comm_ST == 0 && P->Par.my_color_comm_ST_Psi == 0 && F->DoOutVis) ? 1 : 0);
@@ -1170 +1172 @@
   if (F->ForcesFile == NULL) fprintf(stderr,"Error opening ForcesFile\n");
   // write header of forces file
-  fprintf(F->ForcesFile, "%s\t%s\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\n",
+  fprintf(F->ForcesFile, "%s\t%s\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t\t%s\t%s\t%s\t%s\t\t%s\t\t%s\n",
           "Type", "No",
           "Pos0", "Pos1", "Pos2",
@@ -1176 +1178 @@
           "Local0", "Local1", "Local2",
           "NLocal0", "NLocal1", "NLocal2", 
+    "Magnetic0", "Magnetic1", "Magnetic2", 
           "Ewald0", "Ewald1", "Ewald2");
   OpenFile(P, &F->EnergyFile, suffixenergyall, "w",P->Call.out[ReadOut]);
@@ -1210 +1213 @@
   // write header of minimsation file
   fprintf(F->MinimisationFile, "%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s\n","Step", "Psi", "PsiStep", "TE", "ATE", "delta", "dEdt0", "ddEdtt0");
+
+  OpenFile(P, &F->TemperatureFile, suffixtempall, "w",P->Call.out[ReadOut]);
+  if (F->TemperatureFile == NULL) fprintf(stderr,"Error opening TemperatureFile\n");
 }
 

pcp/src/output.h

@@ -38 +38 @@
 static const char suffixminall[] = ".minimisation.csv";  //!< Suffix for minimisation file
 static const char suffixspreadall[] = ".spread.csv";  //!< Suffix for explicit hamiltonian coefficients (in Kohn-Sham-base) file
+static const char suffixtempall[] = ".temperature.csv";  //!< Suffix for temperature file
 
 /* Konvention: Rueckgabe 0 einer Funktion, bedeutet keinen Fehler (entsprechend exitcode 0) */