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valist.h

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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 

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