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