Changes in src/Parser/MpqcParser_Parameters.hpp [c1db05:7f570c]

File:

• src/Parser/MpqcParser_Parameters.hpp (modified) (4 diffs)

src/Parser/MpqcParser_Parameters.hpp

@@ -14 +14 @@
 #endif
 
-#include <iosfwd>
 #include <list>
-#include <typeinfo>
+#include <map>
 #include <vector>
 
 #include "CodePatterns/Clone.hpp"
 #include "CodePatterns/Log.hpp"
-#include "CodePatterns/Verbose.hpp"
-
-#include <boost/any.hpp>
 
 #include "Parser/FormatParser_Parameters.hpp"
+
+#include "Parser/Parameters/ContinuousParameter.hpp"
+
+// specialization for bool (we want "yes/no" not "1/0")
+template <> const std::string ContinuousValue<bool>::get() const;
+template <> void ContinuousValue<bool>::set(const std::string _value);
 
 class MpqcParser;
@@ -42 +44 @@
   MpqcParser_Parameters();
 
-  /** Copy Constructor of MpqcParser_Parameters.
-   *
-   * @param state ref to instance to copy
-   */
-  MpqcParser_Parameters(const MpqcParser_Parameters & state);
-
   /** Destructor of MpqcParser_Parameters.
    *
    */
   virtual ~MpqcParser_Parameters();
+
+  /** Enumeration of all known Parameters to allow placing them in vectors, maps.
+   *
+   */
+  enum Parameters {
+    hessianParam,    //!< HessianParam, whether hessian should be calculated or not
+    savestateParam,  //!< savestateParam, whether intermediate/final states (wave function) should be stored
+    do_gradientParam,//!< do_gradientParam, whether a gradient should be calculated
+    maxiterParam,    //!< maxiterParam, number of maximum iterations for CG
+    memoryParam,     //!< memoryParam, maximum amount of memory to use
+    stdapproxParam,  //!< stdapproxParam, standard approximation in MBPT2 R12
+    nfzcParam,       //!< nfzcParam, nfzc parameter in MBPT2 R12
+    basisParam,      //!< basisParam, basis set to use
+    aux_basisParam,  //!< aux_basisParam, auxiliary baseis set to use in MBPT2 R12
+    integrationParam,//!< integrationParam, integration method to use in MBPT2 R12
+    theoryParam,     //!< theoryParam, level of theory to use
+    unknownParam};   //!< unknownParam, designates an unknown parameter
 
   /** Enumeration of all known theories.
@@ -72 +85 @@
   };
 
-  /** Enumeration of all known Parameters to allow placing them in vectors, maps.
-   *
-   */
-  enum Parameters {
-    hessianParam,    //!< HessianParam, whether hessian should be calculated or not
-    savestateParam,  //!< savestateParam, whether intermediate/final states (wave function) should be stored
-    do_gradientParam,//!< do_gradientParam, whether a gradient should be calculated
-    maxiterParam,    //!< maxiterParam, number of maximum iterations for CG
-    memoryParam,     //!< memoryParam, maximum amount of memory to use
-    stdapproxParam,  //!< stdapproxParam, standard approximation in MBPT2 R12
-    nfzcParam,       //!< nfzcParam, nfzc parameter in MBPT2 R12
-    basisParam,      //!< basisParam, basis set to use
-    aux_basisParam,  //!< aux_basisParam, auxiliary baseis set to use in MBPT2 R12
-    integrationParam,//!< integrationParam, integration method to use in MBPT2 R12
-    theoryParam,     //!< theoryParam, level of theory to use
-    unknownParam};   //!< unknownParam, designates an unknown parameter
+  // enum to string getters
+  const std::string getParameter(const enum Parameters param) const;
+  void setParameter(const enum Parameters param, const std::string &);
+  const std::string &getParameterName(const enum Parameters param) const;
+  const std::string &getTheoryName(const enum Theory theory) const;
+  const std::string &getIntegrationMethodName(const enum IntegrationMethod integration) const;
+
+private:
+
+
+  //!> vector with all available theories in same order as enum Theory.
+  std::vector<std::string> ValidTheories;
+
+  //!> vector with all available integration methods in same order as enum IntegrationMethod.
+  std::vector<std::string> ValidIntegrationMethods;
 
   bool checkWorldElementsAgainstCurrentBasis() const;
 
-  /** Sets the desired level of solving theory to use.
-   *
-   * \param _theory shorthand of the theory
-   */
-  void setTheory(enum Theory _theory);
-
-  /** Sets the desired level of solving integration to use.
-   *
-   * \param _integration shorthand of the integration
-   */
-  void setIntegration(enum IntegrationMethod _integration);
-
-  /** Getter for integration method in params.
-   *
-   * @return enumeration index of IntegrationMethod.
-   */
-  enum IntegrationMethod getIntegration() const;
-
-  /** Getter for current Theory in params.
-   *
-   * @return enumeration index of Theory
-   */
-  enum Theory getTheory() const;
-
-  /** Getter for a parameter in params as a string.
-   *
-   * @param _param enumeration index of desired Parameter
-   * @return string value
-   */
-  std::string getString(enum Parameters _param) const;
-
-  /** Getter for integer value of desired Parameter in params.
-   *
-   * Only if type in params matches int!
-   *
-   * @param _param enumeration index in Parameter
-   * @return integer value of parameter
-   */
-  int getInt(enum Parameters _param) const;
-
-  /** Getter for double value of desired Parameter in params.
-   *
-   * Only if type in params matches double!
-   *
-   * @param _param enumeration index in Parameter
-   * @return double value of parameter
-   */
-  double getDouble(enum Parameters _param) const;
-
-  /** Getter for bool value of desired Parameter in params.
-   *
-   * Only if type in params matches bool!
-   *
-   * @param _param enumeration index in Parameter
-   * @return bool value of parameter
-   */
-  bool getBool(enum Parameters _param) const;
-
-  /** Setter for a desired value of its type is known.
-   *
-   * We check whether given type matches present type in params.
-   *
-   * @param _param enumeration index of Parameter
-   * @param _desired desired value to set to
-   * @return true - type match, value set, false - type mismatch
-   */
-  template <class T> bool setter(enum Parameters _param, T _desired) {
-    if (typeid(T) == params[_param].type()) {
-      params[_param] = _desired;
-      return true;
-    } else
-      return false;
-  }
-
-  /** Sets a desired value in the params from a string.
-   *
-   * This is due to strict typing of C++ very ugly and boost::any does not make
-   * it any better because it offers to functions to use values directly from
-   * stringstream. Probably, because value is unknown to is as well and hence
-   * the author could not implement it beautifully, so he dropped it altogether.
-   * Grrr ....
-   *
-   * @param _param param to set
-   * @param _desired stringstream containing value as next argument
-   * @return true - type ok, false - unknown type in params.
-   */
-  bool setter(enum Parameters _param, std::stringstream& _desired);
-
-  /** Grants access to ParamLookup.
-   *
-   *  Does not check for unknown parameter.
-   *
-   * @param _name name of parameter
-   * @return enumeration index of Parameters
-   */
-  enum Parameters getParam(std::string _name) const;
-
-  /** Checker whether parameter with name is known.
-   *
-   * @param _name
-   * @return true - parameter known, false - parameter unknown
-   */
-  bool haveParam(std::string _name) const;
-
-  /** Creates a clone of the class.
-   *
-   * @return
-   */
-  FormatParser_Parameters* clone() const;
-
-  /** Applies a before returned undo state.
-   *
-   * @param undo state to set
-   */
-  void makeClone(const FormatParser_Parameters & _state);
-
-  /** Set the internal parameters to the one's from the given \a state.
-   *
-   * @param state set of parameters
-   */
-  void copyParameters(const MpqcParser_Parameters & state);
-
-private:
   /** Global initialization in cstor.
    *
@@ -224 +113 @@
   void initBasis();
 
-  /** Initializes params.
-   * Sets the type and the associated enumeration index.
-   */
-  void initParameters();
+  //!> vector with all parameter names in same order as enum Parameters
+  std::vector<std::string> ParamNames;
 
-  /** Internal function used by initParameters() to add parameters to params.
-   *
-   * @param _enum enumeration index to set
-   * @param _p (default) value to set with certain type
-   */
-  template <class T> void appendParameter(enum Parameters _enum, T _p) {
-    boost::any _p_value = _p;
-    params[_enum] = _p_value;
-  }
+  //!> typedef for the list of all available basis sets
+  typedef std::map<std::string, std::list<std::string> > BasisMapType;
 
-  // all internal typedefs for lists below
-  typedef std::map<std::string, std::list<std::string> > BasisMapType;
-  typedef std::map<enum Theory, std::string> TheoryNamesType;
-  typedef std::map<std::string, enum Theory> TheoryLookupType;
-  typedef std::map<enum IntegrationMethod, std::string> IntegrationNamesType;
-  typedef std::map<std::string, enum IntegrationMethod> IntegrationLookupType;
-  typedef std::map<enum Parameters, std::string> ParamNamesType;
-  typedef std::map<std::string, enum Parameters> ParamLookupType;
-  typedef std::map<enum Parameters, boost::any> parameterlist;
-
-  //!> boost::any container for all the parameters
-  parameterlist params;
-
-  // maps from names to enumerations
-
-  //!> contains basis and all elements the basis knows about
+  //!> list of all basis along with their present element parametrization
   BasisMapType BasisList;
-  //!> contains the name of a theory as string
-  TheoryNamesType TheoryNames;
-  //!> contains a lookup from theory name to enumeration index
-  TheoryLookupType TheoryLookup;
-  //!> contains the name of an integration method as string
-  IntegrationNamesType IntegrationNames;
-  //!> contains a lookup from integration method name to enumeration index
-  IntegrationLookupType IntegrationLookup;
-  //!> contains the name of a parameter
-  ParamNamesType ParamNames;
-  //!> contains a lookup from parameter name to enumeration index
-  ParamLookupType ParamLookup;
 };
 
-/** Output operator for the contents of MpqcParser_Parameters::params.
- *
- * @param ost output stream
- * @param params reference to MpqcParser_Parameters containing params.
- * @return reference to output stream for concatenation
- */
-std::ostream & operator << (std::ostream& ost, const MpqcParser_Parameters &params);
-
-/** Input operator for a list of parameters to place into \a params.
- *
- * @param ist input stream
- * @param params parameters to parse into
- * @return input stream for concatenation
- */
-std::istream & operator >> (std::istream& ist, MpqcParser_Parameters &params);
-
 #endif /* MPQCPARSER_PARAMETERS_HPP_ */