Changes in src/Parser/MpqcParser.hpp [963321a:56f73b]

File:

• src/Parser/MpqcParser.hpp (modified) (3 diffs)

src/Parser/MpqcParser.hpp

@@ -16 +16 @@
 
 #include "FormatParser.hpp"
-#include "MpqcParser_Parameters.hpp"
 
 #include <iosfwd>
@@ -25 +24 @@
 class MpqcParser : public FormatParser
 {
-  friend class ParserMpqcUnitTest;
 public:
-
   MpqcParser();
   ~MpqcParser();
@@ -33 +30 @@
   void save(std::ostream* file, const std::vector<atom *> &atoms);
 
-  /** Getter for parameter set.
-   *
-   * @return reference to parameter class
-   */
-  MpqcParser_Parameters & getParams();
+  void setHessian(bool hessian);
 
 private:
-  MpqcParser_Parameters params;
+  // whether output with computing hessian is desired.
+  bool HessianPresent;
+
+  void saveSimple(std::ostream *file, const std::vector<atom *> &atoms);
+  void saveHessian(std::ostream *file, const std::vector<atom *> &atoms);
 };
 
-
 #endif /* MPQCPARSER_HPP_ */