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apolparm.h

00001 
00073 #ifndef _APOLPARM_H_
00074 #define _APOLPARM_H_
00075 
00076 /* Generic header files */
00077 #include "maloc/maloc.h"
00078 #include "apbs/vhal.h"
00079 #include "apbs/vstring.h"
00080 #include "apbs/vparam.h"
00081 
00086 enum eAPOLparm_calcEnergy {
00087     ACE_NO=0, 
00088     ACE_TOTAL=1, 
00089     ACE_COMPS=2 
00090 };
00091 
00096 typedef enum eAPOLparm_calcEnergy APOLparm_calcEnergy;
00097 
00102 enum eAPOLparm_calcForce {
00103     ACF_NO=0, 
00104     ACF_TOTAL=1, 
00105     ACF_COMPS=2 
00106 };
00107 
00112 typedef enum eAPOLparm_calcForce APOLparm_calcForce;
00113 
00118 enum eAPOLparm_doCalc {
00119     ACD_NO=0, 
00120     ACD_YES=1, 
00121         ACD_ERROR=2 
00122 };
00123 
00128 typedef enum eAPOLparm_doCalc APOLparm_doCalc;
00129 
00130 
00136 struct sAPOLparm {
00137    
00138         int parsed;  
00140         double grid[3];  
00141         int setgrid;  
00143         int molid;  
00144     int setmolid;  
00146         double bconc; 
00147     int setbconc; 
00149         double sdens; 
00150     int setsdens; 
00152         double dpos; 
00153     int setdpos; 
00155         double press; 
00156         int setpress; 
00158         Vsurf_Meth srfm;  
00159     int setsrfm;  
00161     double srad;  
00162     int setsrad;  
00164         double swin;  
00165     int setswin;  
00167         double temp;  
00168     int settemp;  
00170     double gamma;  
00172     int setgamma;  
00174         APOLparm_calcEnergy calcenergy;  
00175     int setcalcenergy;  
00177     APOLparm_calcForce calcforce;  
00178     int setcalcforce;  
00180         double watsigma;  
00181         double watepsilon;  
00182         double sasa; 
00183         double sav;   
00184         double wcaEnergy; 
00185         double totForce[3]; 
00186 };
00187 
00192 typedef struct sAPOLparm APOLparm;
00193 
00194 /* ///////////////////////////////////////////////////////////////////////////
00195 // Class NOsh: Non-inlineable methods (nosh.c)
00197 
00203 APOLparm* APOLparm_ctor();
00204 
00211 int APOLparm_ctor2(APOLparm *thee);
00212 
00218 void APOLparm_dtor(APOLparm **thee);
00219 
00225 void APOLparm_dtor2(APOLparm *thee);
00226 
00234 int APOLparm_check(APOLparm *thee);
00235 
00242 void APOLparm_copy(APOLparm *thee, APOLparm *source);
00243 
00254 Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE], 
00255   Vio *sock);
00256 
00257 #endif 
00258 
00259 

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