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src/generic/apbs/apolparm.h

00001 
00055 #ifndef _APOLPARM_H_
00056 #define _APOLPARM_H_
00057 
00058 /* Generic header files */
00059 #include "maloc/maloc.h"
00060 #include "apbs/vhal.h"
00061 #include "apbs/vstring.h"
00062 #include "apbs/vparam.h"
00063 
00068 enum eAPOLparm_calcEnergy {
00069     ACE_NO=0, 
00070     ACE_TOTAL=1, 
00071     ACE_COMPS=2 
00072 };
00073 
00078 typedef enum eAPOLparm_calcEnergy APOLparm_calcEnergy;
00079 
00084 enum eAPOLparm_calcForce {
00085     ACF_NO=0, 
00086     ACF_TOTAL=1, 
00087     ACF_COMPS=2 
00088 };
00089 
00094 typedef enum eAPOLparm_calcForce APOLparm_calcForce;
00095 
00100 enum eAPOLparm_doCalc {
00101     ACD_NO=0, 
00102     ACD_YES=1, 
00103  ACD_ERROR=2 
00104 };
00105 
00110 typedef enum eAPOLparm_doCalc APOLparm_doCalc;
00111 
00112 
00118 struct sAPOLparm {
00119    
00120  int parsed;  
00122  double grid[3];  
00123  int setgrid;  
00125  int molid;  
00126     int setmolid;  
00128  double bconc; 
00129     int setbconc; 
00131  double sdens; 
00132     int setsdens; 
00134  double dpos; 
00135     int setdpos; 
00137  double press; 
00138  int setpress; 
00140  Vsurf_Meth srfm;  
00141     int setsrfm;  
00143     double srad;  
00144     int setsrad;  
00146  double swin;  
00147     int setswin;  
00149  double temp;  
00150     int settemp;  
00152     double gamma;  
00154     int setgamma;  
00156  APOLparm_calcEnergy calcenergy;  
00157     int setcalcenergy;  
00159     APOLparm_calcForce calcforce;  
00160     int setcalcforce;  
00162  double watsigma;  
00163  double watepsilon;  
00164  double sasa; 
00165  double sav;   
00166  double wcaEnergy; 
00167  double totForce[3]; 
00169  int setwat; 
00171 };
00172 
00177 typedef struct sAPOLparm APOLparm;
00178 
00179 /* ///////////////////////////////////////////////////////////////////////////
00180 // Class NOsh: Non-inlineable methods (nosh.c)
00182 
00188 VEXTERNC APOLparm* APOLparm_ctor();
00189 
00196 VEXTERNC Vrc_Codes APOLparm_ctor2(APOLparm *thee);
00197 
00203 VEXTERNC void APOLparm_dtor(APOLparm **thee);
00204 
00210 VEXTERNC void APOLparm_dtor2(APOLparm *thee);
00211 
00219 VEXTERNC Vrc_Codes APOLparm_check(APOLparm *thee);
00220 
00227 VEXTERNC void APOLparm_copy(APOLparm *thee, APOLparm *source);
00228 
00239 VEXTERNC Vrc_Codes APOLparm_parseToken(APOLparm *thee, char tok[VMAX_BUFSIZE], 
00240   Vio *sock);
00241 
00242 #endif 
00243 

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