Changeset 5887ed for molecuilder

Timestamp:

Sep 5, 2008, 5:09:39 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

f9cd68

Parents:

dfc1c7

Message:

SaveConfig() now also stores an MPQC input file.

MoleculeListClass::OutputConfigForListOfFragments() did this already, but it was missing for SaveConfig(). We do the same regarding filenames and output, only we call config::SaveMPQC().

File:

• molecuilder/src/builder.cpp (modified) (2 diffs)

molecuilder/src/builder.cpp

@@ -686 +686 @@
       output.open(DEFAULTCONFIG, ios::trunc);
     }
+  cout << Verbose(0) << "Saving of config file ";
   if (configuration->Save(&output, periode, mol))
-    cout << Verbose(0) << "Saving of config file successful." << endl;
+    cout << "successful." << endl;
   else
-    cout << Verbose(0) << "Saving of config file failed." << endl;
+    cout << "failed." << endl;
   output.close();
   output.clear();
+  
   // and save to xyz file
   if (ConfigFileName != NULL) {
@@ -703 +705 @@
     output.open(filename, ios::trunc);
   } 
+  cout << Verbose(0) << "Saving of XYZ file ";
   if (mol->MDSteps <= 1) {
     if (mol->OutputXYZ(&output))
-      cout << Verbose(0) << "Saving of XYZ file successful." << endl;
+      cout << "successful." << endl;
     else
-      cout << Verbose(0) << "Saving of XYZ file failed." << endl;
+      cout << "failed." << endl;
   } else {
     if (mol->OutputTrajectoriesXYZ(&output))
-      cout << Verbose(0) << "Saving of XYZ file successful." << endl;
+      cout << "successful." << endl;
     else
-      cout << Verbose(0) << "Saving of XYZ file failed." << endl;
+      cout << "failed." << endl;
   }
+  output.close();
+  output.clear();
+  
+  // and save as MPQC configuration
+  if (ConfigFileName != NULL) {
+    strcpy(filename, ConfigFileName);
+    strcat(filename, ".in");
+    output.open(filename, ios::trunc);
+  }
+  if (output == NULL) {
+    strcpy(filename,"main_pcp_linux");
+    strcat(filename, ".in");
+    output.open(filename, ios::trunc);
+  } 
+  cout << Verbose(0) << "Saving as mpqc input ";
+  if (configuration->SaveMPQC(&output, mol))
+    cout << "done." << endl;
+  else
+    cout << "failed." << endl;
   output.close();
   output.clear();