electrostmod.h

#ifndef ELECTROSTMOD_H
#define ELECTROSTMOD_H

#include "hastl.h"
#include "vec3d.h"
#include "hastring.h"
#include "hacompmod.h"
#include "hasurface.h"

class HaSurface;
class HaMolSet;
class AtomList;
class HaResidue;
class AltChemState;

const int RDX_SHFT_VS_VAC=0x0001;            
const int RDX_SHFT_VS_SOLV=0x0002;           

const int FILL_CHARGE_PROD_REV_DIST = 0;     

const int FILL_CHARGE_SUM_REV_DIST = 1;      


enum ELPOT_FILE_FORMAT { HLM_F3D_BIN = 0, HLM_F3D_FORM = 1, ELPOT_DELPHI_BIN = 2}; 


class ElectrostMod : public HaCompMod
{
public:
        ElectrostMod(HaMolSet* new_phost_mset = NULL);
        virtual ~ElectrostMod();

        void clear();    

        bool SetStdParam();      
        bool SaveParamFile();    
        bool SaveChargeFile();   
        bool SaveRadiusFile();   
        bool SaveCoordFile();    
        bool RunDelphi(RunMode rmode); 
        bool run(RunMode rmode);  

        bool CalcETReorgEne();    
        bool CalcAltStatePK(AltChemState* alt_res_st, AtomList* active_atoms = NULL); 
        bool CalcRedoxPotShft();  
    double CalcAvgPotOn(PointCollection* ptlist); 

        bool ReadTotEne(double &tot_ene, const char* fname= "DELPHI_RES.OUT"); 

        int LoadElPotFromFile(int format = HLM_F3D_BIN); 
        
        bool BuildPotIsoSurface(); 
        bool CalcIndCharge();  
    bool PlotIndCharge();  
    bool FillChargeMap();  
        bool BuildPotVdwDots();   
        bool ColorMolSurfElPot(); 
 

// Set boundaries of the molecule 

        bool AddBoundaryAtoms(); 
        
    Vec3D min_coord; 
        Vec3D max_coord; 

        bool SetBoundaryAtoms(const double xmin, const double ymin, const double zmin,  
                                                  const double xmax, const double ymax, const double zmax); 

        bool ClearBoundaryAtoms(); 

// Delphi run parameters

        HaString param_file_title;  
        int nx, ny, nz;            
        double perfil;             
        double offset[3];          
        double epsi, epsout;       
        double rionst;             
        double exrad, radprb;      
        int boundary;              
    int iper[3];               
        int nlit;                  
        int nnit;                  
        int iconc, ibios;          
        int isite;                 
        int iatout;                
        HaString toplbl;           
        int isph;                  
        int ipdbwrt;               
    int ifrcwrt;               
        HaString enc;              
        int igraph, ipotent, icon1, icon2;
        int imem;                  
        int phiwrt;                
    int ihs,isen,ish;          

        double elpot_low_val;      
        double elpot_high_val;     
        
        HaString param_file_name;   
        HaString charge_file_name;  
        HaString radius_file_name;  
        HaString coord_file_name;   
        HaString log_file_name;     

        HaString elfield_fname;     

        float pot_isolevel;  
        int dots_number;     

    double tot_ene;  

        HaField3D el_pot_map; 
        list<HaSurface*> Surfaces;

        int fill_charge_mode; 
    
    HaField3D charge_map; 
        HaField3D ind_charge_map; 
        int rdx_shft_mode;   
    double rdx_shift;    

        HaVec_double axx_ene; 

protected:

};


extern "C"
{
        void openpm_(integer* pnx_f, integer* pny_f, integer* pnz_f,
                         freal* pxmin_f, freal* pxmax_f, freal* pymin_f,
                                 freal* ymax_f,  freal* zmin_f,  freal* zmax_f,
                         char* fname, int fnmlen); 

        void loadpm_(integer* pnx_f, integer* pny_f, integer* pnz_f, 
                         freal* fmap);

#if defined(INT_DELPHI)

const int NGCRG_Q = 200000; 

#if defined(ELECTROSTMOD_CPP)


void rdprm2_(logical* iautocon,
                         freal* epsin, freal* epsout,
                                 freal* rionst, freal* exrad, freal* radprb,
                                 int_4* ibctyp, logical* iper, int_4* nlit, int_4* nnit,
                                 logical* iconc, logical* imem, 
                                 int_4* icon1, int_4* icon2);

void setatq_(freal* xn2, freal* rad3, freal* chrgv4, int_4* natom, freal* ptr_gr_cent, freal* pscale);

void getpotm_(int_4* ngrid, freal* potmap, 
                         freal* pxmin,  freal* pymin, freal* pzmin, 
             freal* pxmax,  freal* pymax, freal* pzmax);

void geteneq_(freal* ptot_ene);
    
#endif

void delphi_(freal* x, int_4* mgrid, freal* phi, freal* phi1, freal* phi2, freal* phi3, freal* achrg,
                         int_4* ieps, int_4* ieps_2, int_4* ideb, 
                         freal*  sf1, freal*   sf2, freal* qmap1, freal*  qmap2, freal* debmap1, freal* debmap2,
                         freal* bndx1,freal* bndx2,freal* bndx3,freal* bndx4,freal* bndx,freal* bndy,freal* bndz,
                         freal* db, int_4* ibgrd,int_4* idpos,int_4* ioff,int_4* iepsv); 

typedef struct{
        freal scale;
        freal oldmid[3];
        int_4 igrid;
        int_4 ibc;
        freal gten;
        freal cgbp[2*NGCRG_Q];
        freal gval[NGCRG_Q];
        freal rmmin;
        freal rmmax;
} scaleq_type; 

extern scaleq_type scaleq_;

typedef struct{
        int_4 iphi,iphi1,iphi2,iphi3;
} hadel1_type;

extern hadel1_type hadel1_; 
        

#endif

}


#endif // end if !defined(ELECTROSTMOD_H) 

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