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valist.h

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00001 
00060 #ifndef _VALIST_H_
00061 #define _VALIST_H_
00062 
00063 /* Generic headers */
00064 #include "maloc/maloc.h"
00065 #include "apbs/vhal.h"
00066 
00067 /* Headers specific to this file */
00068 #include "apbs/vatom.h"
00069 #include "apbs/vparam.h"
00070 
00076 struct sValist { 
00077 
00078   int number;         
00079   double center[3];   
00080   double mincrd[3];   
00081   double maxcrd[3];   
00082   double maxrad;      
00083   double charge;      
00084   Vatom *atoms;       
00085   Vmem *vmem;         
00087 };
00088 
00093 typedef struct sValist Valist;
00094 
00095 #if !defined(VINLINE_VATOM)
00096 
00103 Vatom* Valist_getAtomList(
00104         Valist *thee 
00105         );
00106 
00112 double Valist_getCenterX(
00113         Valist *thee 
00114         );
00115 
00121 double Valist_getCenterY(
00122         Valist *thee 
00123         );
00124 
00130 double Valist_getCenterZ(
00131         Valist *thee 
00132         );
00133 
00139 int Valist_getNumberAtoms(
00140         Valist *thee 
00141         );
00142 
00148 Vatom* Valist_getAtom(
00149         Valist *thee, 
00150         int i 
00151         );
00152 
00158 unsigned long int Valist_memChk(
00159         Valist *thee 
00160         );
00161 
00162 #else /* if defined(VINLINE_VATOM) */
00163 #   define Valist_getAtomList(thee) ((thee)->atoms)
00164 #   define Valist_getNumberAtoms(thee) ((thee)->number)
00165 #   define Valist_getAtom(thee, i) (&((thee)->atoms[i]))
00166 #   define Valist_memChk(thee) (Vmem_bytes((thee)->vmem))
00167 #   define Valist_getCenterX(thee) ((thee)->center[0])
00168 #   define Valist_getCenterY(thee) ((thee)->center[1])
00169 #   define Valist_getCenterZ(thee) ((thee)->center[2])
00170 #endif /* if !defined(VINLINE_VATOM) */
00171 
00177 Valist* Valist_ctor();
00178 
00184 Vrc_Codes Valist_ctor2(
00185         Valist *thee 
00186         );
00187 
00192 void Valist_dtor(
00193         Valist **thee 
00194         );
00195 
00200 void Valist_dtor2(
00201         Valist *thee 
00202         );
00203 
00215 Vrc_Codes Valist_readPQR(
00216         Valist *thee, 
00217                 Vparam *param, 
00218         Vio *sock 
00219         );
00220 
00230 Vrc_Codes Valist_readPDB(
00231         Valist *thee, 
00232         Vparam *param, 
00233         Vio *sock 
00234         );
00235 
00245 Vrc_Codes Valist_readXML(
00246         Valist *thee, 
00247                 Vparam *param, 
00248         Vio *sock 
00249         );
00250 
00257 Vrc_Codes Valist_getStatistics(Valist *thee);
00258 
00259 
00260 #endif /* ifndef _VALIST_H_ */
00261 

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