harlemapp.h

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#if !defined(HARLEMAPP_H)
#define HARLEMAPP_H

#include "hastring.h"
#include "command.h"

class HaMolView;
class HaMolSet;
class HaAtom;

class ComputerAccount
{
public:
      HaString acc_id;            
      HaString login_str;         
          HaString interm_acc_ID;     
};


class HarlemApp 
{
public:
        HarlemApp();
        virtual ~HarlemApp();
 
#if defined(PYTHON_COMMAND)
        int Python_AppInit();  
#endif

        int ProcessOptions();
        int  InitFirst();
        void InitializeCommand();
        int ExecuteCommand(); 
        int RasMolCmd(const char* cmd); 
        int ExecRasMolScript(const char* file_name); 
        int ExecuteScriptFromFile(const char* script_fname);  
        int ExecuteScriptInString(const char* script_str);    

        static long RunExternalProgram(RunMode rmode, HaString prog_name, StrVec& prog_args,
                                                          StrVec& prog_output, int get_prog_output = 0); 
        static int CheckProcIsActive(long proc_id); 
        static int KillProc(long proc_id);     
        static int SwitchThread();             
        static int SleepThread(int ms_delay);  

        vector<ComputerAccount> comp_accounts; 

        ComputerAccount* GetAccountByID(const char* acc_id);
        int ShowAccountsLoad(); 
        int ExecuteRemoteCmd(ComputerAccount* pacc, const char* cmd, StrVec& prog_output, int get_prog_output); 

        virtual void Exit() {}

        void LoadInitFile();

        void StartWait(); 
        void EndWait();   

        HaMolSet* GetMolSetByName(const char* name); 
        void AddMolSet(HaMolSet* pmset); 
        void DeleteMolSet(HaMolSet* pmset); 
        HaAtom* GetAtomByRef(const char* at_ref); 

        void calc_polar_gcontr();
        void save_grp_oper_mat();
        void calc_polar_contr_f();
        void read_polar_contr();
        void calc_beta_contr_2idx();
        void read_beta_contr_2idx();
        void calc_polar_contr_2idx();
        void read_polar_contr_2idx();
        void test_oper_1();
        void test_oper_2();
        void test_qcmod_1();
        void dump_mol_info();
        void dump_gauss_bcommon();
        void dump_overlap();
    void dump_overlap2();
        void test_min_1();
        void test_graph_1();

        int Interactive;

        int prog_argc;
    HaString prog_args[100]; 

    HaString finp_name;
        HaString script_name;
        HaString script_str;

        CmdParser cmd_pr; 
        int only_rasmol_command; 

        int FileFormat;

        static char* harlem_home_dir; 
        static char* script_dir;      
        static char* basis_dir;       
        static char* word_editor;     
        static char* manual_main_page;  
        static char* html_browser;      

protected:

        list<HaMolSet*> molset_list;
        
};



//{{AFX_INSERT_LOCATION}}
// Microsoft Developer Studio will insert additional declarations immediately before the previous line.


#if defined(HARLEMAPP_CPP)
HarlemApp* pApp; 
int        script_status;
#else
extern HarlemApp* pApp; 
extern int        script_status; 
#endif

#endif // !defined(HARLEM_APP_MFC_H)

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