apbs_driver.h

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00001 
00015 #define NATOMS 150000
00016 
00061 VEXTERNC int apbsdrv_(int *nat, 
00062                       double x[NATOMS], 
00063                       double y[NATOMS], 
00064                       double z[NATOMS], 
00065                       double radius[NATOMS], 
00066                       double charge[NATOMS], 
00067                       double r_param[9], 
00068                       int i_param[25],
00069                       double grid[3],
00070                       int dime[3], 
00071                       int pdime[3], 
00072                       double glen[3], 
00073                       double center[3], 
00074                       double cglen[3],
00075                       double fglen[3], 
00076                       double ccenter[3], 
00077                       double fcenter[3], 
00078                       double *ofrac, 
00079                       int *dbg, 
00080                       double ionq[MAXION], 
00081                       double ionc[MAXION], 
00082                       double ionr[MAXION], 
00083                       double esEnergy[NOSH_MAXCALC],
00084                       double npEnergy[NOSH_MAXCALC],
00085                       double apbsdx[NATOMS], 
00086                       double apbsdy[NATOMS], 
00087                       double apbsdz[NATOMS],
00088                       double apbsqfx[NATOMS], 
00089                       double apbsqfy[NATOMS],
00090                       double apbsqfz[NATOMS],
00091                       double apbsibx[NATOMS], 
00092                       double apbsiby[NATOMS],
00093                       double apbsibz[NATOMS],
00094                       double apbsnpx[NATOMS], 
00095                       double apbsnpy[NATOMS],
00096                       double apbsnpz[NATOMS],
00097                       double apbsdbx[NATOMS], 
00098                       double apbsdby[NATOMS],
00099                       double apbsdbz[NATOMS]);
00100 
00116 VEXTERNC int iforceMG(Vmem *mem, 
00117                       NOsh *nosh, 
00118                       PBEparm *pbeparm,  
00119                       MGparm *mgparm,
00120                       Vpmg *pmg, 
00121                       int *nforce, 
00122                       AtomForce **atomForce, 
00123                       Valist *alist[NOSH_MAXMOL], 
00124                       int debug);
00125 
00131 //VEXTERNC double getElecEnergy(
00132 
00133 double getElecEnergy(
00134         Vcom *com, 
00135         NOsh *nosh, 
00136         double totEnergy[NOSH_MAXCALC], 
00138         int iprint 
00139         );
00140 
00141 
00162 char *setupString(double r_param[9], int i_param[25], double grid[3], 
00163         int dime[3], double ionq[MAXION], double ionc[MAXION],
00164         double ionr[MAXION], double glen[3], double center[3],
00165         double cglen[3], double fglen[3],
00166         double ccenter[3], double fcenter[3], double *ofrac, 
00167         int pdime[3], int debug);