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apolparm.h

00001 
00061 #ifndef _APOLPARM_H_
00062 #define _APOLPARM_H_
00063 
00064 /* Generic header files */
00065 #include "maloc/maloc.h"
00066 #include "apbs/vhal.h"
00067 #include "apbs/vstring.h"
00068 #include "apbs/vparam.h"
00069 
00074 enum eAPOLparm_calcEnergy {
00075     ACE_NO=0, 
00076     ACE_TOTAL=1, 
00077     ACE_COMPS=2 
00078 };
00079 
00084 typedef enum eAPOLparm_calcEnergy APOLparm_calcEnergy;
00085 
00090 enum eAPOLparm_calcForce {
00091     ACF_NO=0, 
00092     ACF_TOTAL=1, 
00093     ACF_COMPS=2 
00094 };
00095 
00100 typedef enum eAPOLparm_calcForce APOLparm_calcForce;
00101 
00106 enum eAPOLparm_doCalc {
00107     ACD_NO=0, 
00108     ACD_YES=1, 
00109         ACD_ERROR=2 
00110 };
00111 
00116 typedef enum eAPOLparm_doCalc APOLparm_doCalc;
00117 
00118 
00124 struct sAPOLparm {
00125    
00126         int parsed;  
00128         double grid[3];  
00129         int setgrid;  
00131         int molid;  
00132     int setmolid;  
00134         double bconc; 
00135     int setbconc; 
00137         double sdens; 
00138     int setsdens; 
00140         double dpos; 
00141     int setdpos; 
00143         double press; 
00144         int setpress; 
00146         Vsurf_Meth srfm;  
00147     int setsrfm;  
00149     double srad;  
00150     int setsrad;  
00152         double swin;  
00153     int setswin;  
00155         double temp;  
00156     int settemp;  
00158     double gamma;  
00160     int setgamma;  
00162         APOLparm_calcEnergy calcenergy;  
00163     int setcalcenergy;  
00165     APOLparm_calcForce calcforce;  
00166     int setcalcforce;  
00168         double watsigma;  
00169         double watepsilon;  
00170         double sasa; 
00171         double sav;   
00172         double wcaEnergy; 
00173         double totForce[3]; 
00175         int setwat; 
00177 };
00178 
00183 typedef struct sAPOLparm APOLparm;
00184 
00185 /* ///////////////////////////////////////////////////////////////////////////
00186 // Class NOsh: Non-inlineable methods (nosh.c)
00188 
00194 APOLparm* APOLparm_ctor();
00195 
00202 Vrc_Codes APOLparm_ctor2(APOLparm *thee);
00203 
00209 void APOLparm_dtor(APOLparm **thee);
00210 
00216 void APOLparm_dtor2(APOLparm *thee);
00217 
00225 Vrc_Codes APOLparm_check(APOLparm *thee);
00226 
00233 void APOLparm_copy(APOLparm *thee, APOLparm *source);
00234 
00245 Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE], 
00246   Vio *sock);
00247 
00248 #endif 
00249 
00250 

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