APBS: vmgrid.h Source File

00001 
00060 #ifndef _VMGRID_H_
00061 #define _VMGRID_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/vgrid.h"
00069 
00073 #define VMGRIDMAX 20
00074 
00075 
00081 struct sVmgrid {
00082 
00083     int ngrids;                
00084     Vgrid *grids[VMGRIDMAX];   
00089 };
00090 
00095 typedef struct sVmgrid Vmgrid;
00096 
00102 Vmgrid*  Vmgrid_ctor();
00103 
00110 int Vmgrid_ctor2(Vmgrid *thee);
00111 
00120 int Vmgrid_value(Vmgrid *thee, double x[3], double *value);
00121 
00127 void Vmgrid_dtor(Vmgrid **thee);
00128 
00134 void Vmgrid_dtor2(Vmgrid *thee);
00135 
00148 int Vmgrid_addGrid(Vmgrid *thee, Vgrid *grid);
00149 
00150 
00164 int Vmgrid_curvature(Vmgrid *thee, double pt[3], int cflag, 
00165   double *curv);
00166 
00175 int Vmgrid_gradient(Vmgrid *thee, double pt[3], double grad[3] );
00176 
00184 Vgrid* Vmgrid_getGridByNum(Vmgrid *thee, int num);
00185 
00193 Vgrid* Vmgrid_getGridByPoint(Vmgrid *thee, double pt[3]);
00194 
00195 #endif
00196 
00197