hacompmod.h

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#ifndef HACOMPMOD_H
#define HACOMPMOD_H

#include "haconst.h"
#include "hastl.h"
#include "hastring.h"

class HaMolSet;
class AtomCollection;

const int COMP_MOD_ELECTROST   = 0x0001; 
const int COMP_MOD_ET_COUPL  = 0x0002; 
const int COMP_MOD_QCHEM     = 0x0003; 
const int COMP_MOD_GAUSSIAN  = 0x0004; 
const int COMP_MOD_DALTON    = 0x0005; 
const int COMP_MOD_INTERMOL  = 0x0006; 
const int COMP_MOD_MOLMECH   = 0x0007; 
const int COMP_MOD_SCATTER   = 0x0008; 
const int COMP_MOD_STM       = 0x0009; 
const int COMP_MOD_NUCL_ACID = 0x0010; 


class HaCompMod
{
public:
        HaCompMod(const int new_mtype, HaMolSet* new_phost_mset = NULL); 
        virtual ~HaCompMod();

        static HaCompMod* CreateCompMod( const int mtype, HaMolSet* new_phost_mset = NULL); 

        bool SetMolHost(HaMolSet* new_phost_mset) { phost_mset = new_phost_mset; return true; }
        HaMolSet* GetMolSet() { return phost_mset; }             
        const HaMolSet* GetMolSet() const { return phost_mset; } 

        const int GetType() { return mtype; } 

        virtual void SetDebugLevel(int new_debug_level);

        virtual int OnDelAtoms(AtomCollection& del_atoms); 
        
        int debug_level;
        
protected:
        HaMolSet* phost_mset; 
        const int mtype;      
        
};





#endif // end if !defined(HAMOLMECH_H) 

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