Changeset f89a9e for molecuilder/src/moleculelist.cpp

Timestamp:

Oct 17, 2008, 1:20:42 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

fa2d7d

Parents:

534899

Message:

config::Save() and config::SaveMPQC() now take string for filename, instead of opened ofstream.

This was necessary, as config::SaveMPQC() now writes to files: One with hessian calc enabled, the other not. As it is a pendant of config::Save(), this file was changed accordingly. Both are called from builder.cpp (ParseFromParamters() and main()) and moleculelist.cpp (MoleculeListClass::OutputConfigForListOfFragments()), hence these were changed,too.

File:

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

molecuilder/src/moleculelist.cpp

@@ -450 +450 @@
     // and save as config
     sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
-    outputFragment.open(FragmentName, ios::out);
     *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter-1 << " as config ...";
-    if ((intermediateResult = configuration->Save(&outputFragment, ListOfMolecules[i]->elemente, ListOfMolecules[i])))
+    if ((intermediateResult = configuration->Save(FragmentName, ListOfMolecules[i]->elemente, ListOfMolecules[i])))
       *out << " done." << endl;
     else
       *out << " failed." << endl;
+    result = result && intermediateResult;
 
     // restore old config
     configuration->SetDefaultPath(PathBackup);
 
-    result = result && intermediateResult;
-    outputFragment.close();
-    outputFragment.clear();
 
     // and save as mpqc input file
-    sprintf(FragmentName, "%s/%s%s.in", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
-    outputFragment.open(FragmentName, ios::out);
+    sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
     *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter-1 << " as mpqc input ...";
-    if ((intermediateResult = configuration->SaveMPQC(&outputFragment, ListOfMolecules[i])))
+    if ((intermediateResult = configuration->SaveMPQC(FragmentName, ListOfMolecules[i])))
       *out << " done." << endl;
     else
@@ -474 +470 @@
        
     result = result && intermediateResult;
-    outputFragment.close();
-    outputFragment.clear();
+    //outputFragment.close();
+    //outputFragment.clear();
     delete(FragmentNumber);
     //Free((void **)&FragmentNumber, "MoleculeListClass::OutputConfigForListOfFragments: *FragmentNumber");