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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