pbeparm.h

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#ifndef _PBEPARM_H_
#define _PBEPARM_H_

/* Generic headers */
#include "maloc/maloc.h"

/* Headers specific to this file */
#include "apbs/vhal.h"

#define PBEPARM_MAXWRITE 10

enum ePBEparm_calcEnergy {
    PCE_NO=0, 
    PCE_TOTAL=1, 
    PCE_COMPS=2 
};

typedef enum ePBEparm_calcEnergy PBEparm_calcEnergy;

enum ePBEparm_calcForce {
    PCF_NO=0, 
    PCF_TOTAL=1, 
    PCF_COMPS=2 
};

typedef enum ePBEparm_calcForce PBEparm_calcForce;

struct sPBEparm {

    int molid;  
    int setmolid;  
    int useDielMap;  
    int dielMapID;  
    int useKappaMap;  
    int kappaMapID;  
    int useChargeMap;  
    int chargeMapID;  
    Vhal_PBEType pbetype;  
    int setpbetype;  
    Vbcfl bcfl;  
    int setbcfl;  
    int nion;  
    int setnion;  
    double ionq[MAXION];  
    double ionc[MAXION];  
    double ionr[MAXION];  
    int setion[MAXION];  
    double pdie;  
    int setpdie;  
    double sdens; 
    int setsdens; 
    double sdie;  
    int setsdie;  
    Vsurf_Meth srfm;  
    int setsrfm;  
    double srad;  
    int setsrad;  
    double swin;  
    int setswin;  
    double temp;  
    int settemp;  
    double gamma;  
    int setgamma;  
    PBEparm_calcEnergy calcenergy;  
    int setcalcenergy;  
    PBEparm_calcForce calcforce;  
    int setcalcforce;  
    int numwrite;  
    char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN]; 
    Vdata_Type writetype[PBEPARM_MAXWRITE];  
    Vdata_Format writefmt[PBEPARM_MAXWRITE];  
    int writemat;  
    int setwritemat;  
    char writematstem[VMAX_ARGLEN];  
    int writematflag;  
    int parsed;  
};

typedef struct sPBEparm PBEparm;

/* ///////////////////////////////////////////////////////////////////////////
// Class NOsh: Non-inlineable methods (mcsh.c)

double PBEparm_getIonCharge(
        PBEparm *thee, 
        int iion  
        );

double PBEparm_getIonConc(
        PBEparm *thee, 
        int iion 
        );

double PBEparm_getIonRadius(
        PBEparm *thee, 
        int iion 
        );


PBEparm* PBEparm_ctor();

int PBEparm_ctor2(
        PBEparm *thee 
        );

void PBEparm_dtor(
        PBEparm **thee 
        );

void PBEparm_dtor2(
        PBEparm *thee 
        );

int PBEparm_check(
        PBEparm *thee 
        );

void PBEparm_copy(
        PBEparm *thee, 
        PBEparm *parm 
        );

int PBEparm_parseToken(
        PBEparm *thee, 
        char tok[VMAX_BUFSIZE], 
        Vio *sock 
        );


#endif 

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