Changes in src/Parser/MpqcParser.cpp [bd2390:73916f]

File:

• src/Parser/MpqcParser.cpp (modified) (2 diffs)

src/Parser/MpqcParser.cpp

@@ -53 +53 @@
 }
 
-void MpqcParser::save(ostream *file)
+/**
+ * Saves the \a atoms into as a MPQC file.
+ *
+ * \param file where to save the state
+ * \param atoms atoms to store
+ */
+void MpqcParser::save(ostream *file, const std::vector<atom *> &atoms)
 {
   DoLog(0) && (Log() << Verbose(0) << "Saving changes to MPQC ." << std::endl);
 
   if (HessianPresent)
-    saveHessian(file);
+    saveHessian(file, atoms);
   else
-    saveSimple(file);
+    saveSimple(file, atoms);
 }
 
 /** Saves all atoms and data into a MPQC config file without hessian.
  * \param *file output stream
+ * \param atoms atoms to store
  */
-void MpqcParser::saveSimple(ostream *file)
+void MpqcParser::saveSimple(ostream *file, const std::vector<atom *> &atoms)
 {
   Vector center;
@@ -112 +119 @@
 /** Saves all atoms and data into a MPQC config file with hessian.
  * \param *file output stream
+ * \param atoms atoms to store
  */
-void MpqcParser::saveHessian(ostream *file)
+void MpqcParser::saveHessian(ostream *file, const std::vector<atom *> &atoms)
 {
   Vector center;