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valist.h

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00001 
00049 #ifndef _VALIST_H_
00050 #define _VALIST_H_
00051 
00052 /* Generic headers */
00053 #include "maloc/maloc.h"
00054 #include "apbs/vhal.h"
00055 
00056 /* Headers specific to this file */
00057 #include "apbs/vatom.h"
00058 #include "apbs/vparam.h"
00059 
00065 struct sValist { 
00066 
00067   int number;         
00068   double center[3];   
00069   double mincrd[3];   
00070   double maxcrd[3];   
00071   double maxrad;      
00072   double charge;      
00073   Vatom *atoms;       
00074   Vmem *vmem;         
00076 };
00077 
00082 typedef struct sValist Valist;
00083 
00084 #if !defined(VINLINE_VATOM)
00085 
00092     Vatom* Valist_getAtomList(Valist *thee);
00093 
00100     double Valist_getCenterX(Valist *thee);
00101 
00108     double Valist_getCenterY(Valist *thee);
00109 
00116     double Valist_getCenterZ(Valist *thee);
00117 
00118 
00125     int    Valist_getNumberAtoms(Valist *thee);
00126 
00134     Vatom* Valist_getAtom(Valist *thee, int i);
00135 
00142     int    Valist_memChk(Valist *thee);
00143 
00144 #else /* if defined(VINLINE_VATOM) */
00145 #   define Valist_getAtomList(thee) ((thee)->atoms)
00146 #   define Valist_getNumberAtoms(thee) ((thee)->number)
00147 #   define Valist_getAtom(thee, i) (&((thee)->atoms[i]))
00148 #   define Valist_memChk(thee) (Vmem_bytes((thee)->vmem))
00149 #   define Valist_getCenterX(thee) ((thee)->center[0])
00150 #   define Valist_getCenterY(thee) ((thee)->center[1])
00151 #   define Valist_getCenterZ(thee) ((thee)->center[2])
00152 #endif /* if !defined(VINLINE_VATOM) */
00153 
00154 /* 
00155 // Class Valist: Non-Inlineable methods (valist.c)
00157 
00163 Valist* Valist_ctor();
00164 
00171 int     Valist_ctor2(Valist *thee);
00172 
00178 void    Valist_dtor(Valist **thee);
00179 
00185 void    Valist_dtor2(Valist *thee);
00186 
00203 int Valist_readPQR(Valist *thee, const char *iodev, 
00204   const char *iofmt, const char *thost, const char *fname);
00205 
00223 int Valist_readPDB(Valist *thee, Vparam *param, const char *iodev,
00224   const char *iofmt, const char *thost, const char *fname);
00225 
00247 void    Valist_buildMesh(Valist *thee, double size, const char *iodev,
00248                    const char *iofmt, const char *thost, const char *fname);
00249 
00250 #endif /* ifndef _VALIST_H_ */
00251 

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