Changes in src/Parser/MpqcParser.cpp [d74077:e97a44]

File:

• src/Parser/MpqcParser.cpp (modified) (4 diffs)

src/Parser/MpqcParser.cpp

@@ -11 +11 @@
 #include "config.hpp"
 #include "element.hpp"
-#include "log.hpp"
+#include "Helpers/Log.hpp"
+#include "Helpers/Verbose.hpp"
+#include "LinearAlgebra/Vector.hpp"
 #include "periodentafel.hpp"
-#include "vector.hpp"
-#include "verbose.hpp"
 #include "World.hpp"
 
@@ -43 +43 @@
 void MpqcParser::save(ostream *file)
 {
+  DoLog(0) && (Log() << Verbose(0) << "Saving changes to MPQC ." << std::endl);
+
   if (HessianPresent)
     saveHessian(file);
@@ -60 +62 @@
   // calculate center
   for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
-    center += (*runner)->getPosition();
+    center += (*runner)->x;
   center.Scale(1./allatoms.size());
 
@@ -108 +110 @@
   // calculate center
   for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
-    center += (*runner)->getPosition();
+    center += (*runner)->x;
   center.Scale(1./allatoms.size());