00001 00072 #ifndef _VALIST_H_ 00073 #define _VALIST_H_ 00074 00075 /* Generic headers */ 00076 #include "maloc/maloc.h" 00077 #include "apbs/vhal.h" 00078 00079 /* Headers specific to this file */ 00080 #include "apbs/vatom.h" 00081 #include "apbs/vparam.h" 00082 00088 struct sValist { 00089 00090 int number; 00091 double center[3]; 00092 double mincrd[3]; 00093 double maxcrd[3]; 00094 double maxrad; 00095 double charge; 00096 Vatom *atoms; 00097 Vmem *vmem; 00099 }; 00100 00105 typedef struct sValist Valist; 00106 00107 #if !defined(VINLINE_VATOM) 00108 00115 Vatom* Valist_getAtomList( 00116 Valist *thee 00117 ); 00118 00124 double Valist_getCenterX( 00125 Valist *thee 00126 ); 00127 00133 double Valist_getCenterY( 00134 Valist *thee 00135 ); 00136 00142 double Valist_getCenterZ( 00143 Valist *thee 00144 ); 00145 00151 int Valist_getNumberAtoms( 00152 Valist *thee 00153 ); 00154 00160 Vatom* Valist_getAtom( 00161 Valist *thee, 00162 int i 00163 ); 00164 00170 unsigned long int Valist_memChk( 00171 Valist *thee 00172 ); 00173 00174 #else /* if defined(VINLINE_VATOM) */ 00175 # define Valist_getAtomList(thee) ((thee)->atoms) 00176 # define Valist_getNumberAtoms(thee) ((thee)->number) 00177 # define Valist_getAtom(thee, i) (&((thee)->atoms[i])) 00178 # define Valist_memChk(thee) (Vmem_bytes((thee)->vmem)) 00179 # define Valist_getCenterX(thee) ((thee)->center[0]) 00180 # define Valist_getCenterY(thee) ((thee)->center[1]) 00181 # define Valist_getCenterZ(thee) ((thee)->center[2]) 00182 #endif /* if !defined(VINLINE_VATOM) */ 00183 00189 Valist* Valist_ctor(); 00190 00196 int Valist_ctor2( 00197 Valist *thee 00198 ); 00199 00204 void Valist_dtor( 00205 Valist **thee 00206 ); 00207 00212 void Valist_dtor2( 00213 Valist *thee 00214 ); 00215 00227 int Valist_readPQR( 00228 Valist *thee, 00229 Vparam *param, 00230 Vio *sock 00231 ); 00232 00242 int Valist_readPDB( 00243 Valist *thee, 00244 Vparam *param, 00245 Vio *sock 00246 ); 00247 00257 int Valist_readXML( 00258 Valist *thee, 00259 Vparam *param, 00260 Vio *sock 00261 ); 00262 00269 int Valist_getStatistics(Valist *thee); 00270 00271 00272 #endif /* ifndef _VALIST_H_ */ 00273