Changes in src/Parser/MpqcParser.cpp [952f38:97b825]

File:

• src/Parser/MpqcParser.cpp (modified) (5 diffs)

src/Parser/MpqcParser.cpp

@@ -12 +12 @@
 #include "element.hpp"
 #include "Helpers/Log.hpp"
+#include "Helpers/Verbose.hpp"
+#include "LinearAlgebra/Vector.hpp"
 #include "periodentafel.hpp"
-#include "LinearAlgebra/Vector.hpp"
-#include "Helpers/Verbose.hpp"
 #include "World.hpp"
 
@@ -22 +22 @@
  */
 MpqcParser::MpqcParser() : HessianPresent(false)
-{
-
-}
+{}
 
 /** Destructor of MpqcParser.
  *
  */
-MpqcParser::~MpqcParser() {
-
-}
+MpqcParser::~MpqcParser()
+{}
 
 /** Load an MPQC config file into the World.
@@ -43 +40 @@
 void MpqcParser::save(ostream *file)
 {
+  DoLog(0) && (Log() << Verbose(0) << "Saving changes to MPQC ." << std::endl);
+
   if (HessianPresent)
     saveHessian(file);
@@ -60 +59 @@
   // calculate center
   for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
-    center += (*runner)->x;
+    center += (*runner)->getPosition();
   center.Scale(1./allatoms.size());
 
@@ -108 +107 @@
   // calculate center
   for (vector<atom *>::iterator runner = allatoms.begin();runner != allatoms.end(); ++runner)
-    center += (*runner)->x;
+    center += (*runner)->getPosition();
   center.Scale(1./allatoms.size());