apolparm.h

 
 
#ifndef _APOLPARM_H_
#define _APOLPARM_H_
 
/* Generic header files */
#include "apbscfg.h"
 
#include "maloc/maloc.h"
 
#include "generic/vhal.h"
#include "generic/vstring.h"
#include "generic/vparam.h"

enum eAPOLparm_calcEnergy {
    ACE_NO=0, 
    ACE_TOTAL=1, 
    ACE_COMPS=2 
};

typedef enum eAPOLparm_calcEnergy APOLparm_calcEnergy;

enum eAPOLparm_calcForce {
    ACF_NO=0, 
    ACF_TOTAL=1, 
    ACF_COMPS=2 
};

typedef enum eAPOLparm_calcForce APOLparm_calcForce;

enum eAPOLparm_doCalc {
    ACD_NO=0, 
    ACD_YES=1, 
    ACD_ERROR=2 
};

typedef enum eAPOLparm_doCalc APOLparm_doCalc;
 

struct sAPOLparm {
 
    int parsed;  
 
    double grid[3];  
    int setgrid;  
 
    int molid;  
    int setmolid;  
 
    double bconc; 
    int setbconc; 
 
    double sdens; 
    int setsdens; 
 
    double dpos; 
    int setdpos; 
 
    double press; 
    int setpress; 
 
    Vsurf_Meth srfm;  
    int setsrfm;  
 
    double srad;  
    int setsrad;  
 
    double swin;  
    int setswin;  
 
    double temp;  
    int settemp;  
 
    double gamma;  
    int setgamma;  
 
    APOLparm_calcEnergy calcenergy;  
    int setcalcenergy;  
 
    APOLparm_calcForce calcforce;  
    int setcalcforce;  
 
    double watsigma;  
    double watepsilon;  
    double sasa; 
    double sav;   
    double wcaEnergy; 
    double totForce[3]; 
 
    int setwat; 
};

typedef struct sAPOLparm APOLparm;
 
/* ///////////////////////////////////////////////////////////////////////////
// Class NOsh: Non-inlineable methods (nosh.c)

VEXTERNC APOLparm* APOLparm_ctor();

VEXTERNC Vrc_Codes APOLparm_ctor2(APOLparm *thee);

VEXTERNC void APOLparm_dtor(APOLparm **thee);

VEXTERNC void APOLparm_dtor2(APOLparm *thee);

VEXTERNC Vrc_Codes APOLparm_check(APOLparm *thee);

VEXTERNC void APOLparm_copy(APOLparm *thee, APOLparm *source);

VEXTERNC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE],
  Vio *sock);
 
#endif