source: ThirdParty/mpqc_open/src/bin/mpqc/mpqc.h@ 91c409

#ifndef _mpqc_h
#define _mpqc_h

#ifdef HAVE_CONFIG_H
#include <scconfig.h>
#endif

#include <iosfwd>
#include <string>

#include <util/group/message.h>
#include <util/options/GetLongOpt.h>

namespace detail {

  /** Temporary structure for storing information from command-line
   *
   * This structure has been introduced to gather the various calls to GetLongOpts
   * at one (initial) place and to abstract it from the source of command-lines.
   * This temporary object can be set by other means, too. I.e. we become
   * independent of usage in command-line programs.
   */
  struct OptionValues {
    const char *keyvalue; // option "k"
    const char *debug; // option ""
    int limit; // option "l"
    const char *check; // option "c"
    const char *simple_input; // option "i"
    std::string executablename;

  #ifdef HAVE_CHEMISTRY_CCA
    string cca_load;  // option "cca-path"
    string cc_path; // option "cca-load"
  #endif
  };

  int try_main(int argc, char *argv[]);

  void clean_up(void);

} /* namespace detail */

namespace mpqc {

  /** This is just a helper structure to combine all variables that get
   * initialized in init()
   */
  struct InitValues {
    InitValues();

    const char *input;
    const char *object_input;
    const char *generic_input;
    const char *output;
    std::ostream *outstream;
    char *in_char_array;
    detail::OptionValues &values;
    sc::GetLongOpt options;
    sc::Ref< sc::MessageGrp> grp;
    int verbose;
  };

  /** Initializes all variables inside InitValues struct and prepares code
   * for calculation.
   *
   * \param _initvalues struct holding state of variables to initialize
   * \param argc argument count
   * \param argv argument variables array
   */
  void init(InitValues &_initvalues, int argc, char *argv[]);

  /** Parses command-line options, sets files and initializes message group
   *
   * \param _initvalues struct holding state of variables to initialize
   * \param argc argument count
   * \param argv argument variables array
   */
  void parseOptions(InitValues &_initvalues, int argc, char *argv[]);

  /** Performs the main work to calculate the ground state energies, gradients, etc.
   *
   * @param _initvalues struct with all state variables
   * @param argc argument count
   * @param argv argument array
   * @param data void ptr to extract structure
   */
  void mainFunction(
      InitValues &_initvalues,
      int argc,
      char **argv,
      void *data
      );

  /** Cleans up variables in initialized variables struct.
   *
   */
  void cleanup(InitValues &_initvalues);

} /* namespace mpqc */

#endif