hadalton.h

//  hadalton.h
//
//  Classes 
//  to provide interface to DALTON from HARLEM.
//
//  definitions
//
//  Igor Kurnikov , University of Pittsburgh 
//
//  Created:    July 8 1998
//
#ifndef HADALTON_H
#define HADALTON_H


class HaQCMod;

#include "hastring.h"
#include "hacompmod.h"
#include "hagaussian.h" // for enum RunMode

#if 0 // comment DaltonDXFile for now, don't know how to calculate 
      // record length necessary for using opendx,readx,writedx functions

class DaltonDXFile
//  Class to define Hydrogen Bond object 
{
public:

        int  open(const char* fname, const char* mode);         
        int  read();          
        int  write();
        int  close();

protected:

        integer lugdi;
        integer lrgdi;
        integer nbgdi;

};

#endif

class HaDalton :  public HaCompMod
{
public:

        HaDalton(HaMolSet* new_phost_mset);
        virtual ~HaDalton();

        void Set_std_fnames();
        void Set_std_job_flags();

        bool Set_inp_file_prefix(const char* new_prefix) { return false; }
        bool Set_mol_file_name(const char* mf_name);
        bool Save_mol_file();

        bool Set_param_file_name(const char* pf_name);
        bool Save_param_file();

        bool run(const RunMode rmode);
        
        void Set_rotangle_calc();
        void Set_london_magdip_calc();

        bool test_1();

protected:
    
        HaString mol_file_name;
        HaString param_file_name;
        HaQCMod* phost_qcmod;

// Flags for a job types:
        bool ABALNR_skip;
        
// Fill different sections of input files:

        void Fill_section_general(ofstream& pfile);
        void Fill_section_wave_fun(ofstream& pfile);
        void Fill_subsection_HF_param(ofstream& pfile);
        void Fill_section_properties(ofstream& pfile);
        void Fill_subsection_ABALNR(ofstream& pfile);

};



#endif /* !HADALTON_H */

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