00001
00072 #ifndef _VOPOT_H_
00073 #define _VOPOT_H_
00074
00075
00076 #include "maloc/maloc.h"
00077 #include "apbs/vhal.h"
00078
00079
00080 #include "apbs/vatom.h"
00081 #include "apbs/valist.h"
00082 #include "apbs/vmgrid.h"
00083 #include "apbs/vunit.h"
00084 #include "apbs/vpbe.h"
00085 #include "apbs/pbeparm.h"
00086
00092 struct sVopot {
00093
00094 Vmgrid *mgrid;
00096 Vpbe *pbe;
00097 Vbcfl bcfl;
00099 };
00100
00105 typedef struct sVopot Vopot;
00106
00117 Vopot* Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00118
00130 int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00131
00140 int Vopot_pot(Vopot *thee, double x[3], double *pot);
00141
00147 void Vopot_dtor(Vopot **thee);
00148
00154 void Vopot_dtor2(Vopot *thee);
00155
00169 int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
00170 *curv);
00171
00180 int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );
00181
00182
00183 #endif
00184