Changeset ff74f7 for molecuilder/src/moleculelist.cpp

Timestamp:

Aug 29, 2008, 10:39:17 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

830971

Parents:

2c536c

Message:

config::SaveMPQC() included in headers and used in OutputConfigForListOfFragments() and cleaned up the path&filename creation

File:

• molecuilder/src/moleculelist.cpp (modified) (4 diffs)

molecuilder/src/moleculelist.cpp

@@ -419 +419 @@
     outputFragment.clear();
 
+    // list atoms in fragment for debugging
     *out << Verbose(2) << "Contained atoms: ";
     Walker = ListOfMolecules[i]->start;
@@ -426 +427 @@
     }
     *out << endl;
-    // prepare output of config file
-    sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
-    outputFragment.open(FragmentName, ios::out);
-    //strcpy(PathBackup, configuration->configpath);
-    sprintf(FragmentName, "%s/%s%s/", PathBackup, FRAGMENTPREFIX, FragmentNumber);
     
     // center on edge
@@ -448 +444 @@
     
     // change path in config
+    //strcpy(PathBackup, configuration->configpath);
+    sprintf(FragmentName, "%s/%s%s/", PathBackup, FRAGMENTPREFIX, FragmentNumber);
     configuration->SetDefaultPath(FragmentName);
+    
+    // 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])))
@@ -454 +456 @@
     else
       *out << " failed." << endl;
+
     // 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);
+    *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter-1 << " as mpqc input ...";
+    if ((intermediateResult = configuration->SaveMPQC(&outputFragment, ListOfMolecules[i])))
+      *out << " done." << endl;
+    else
+      *out << " failed." << endl;
+       
     result = result && intermediateResult;
     outputFragment.close();