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vopot.h

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00001 
00072 #ifndef _VOPOT_H_
00073 #define _VOPOT_H_
00074 
00075 /* Generic headers */
00076 #include "maloc/maloc.h"
00077 #include "apbs/vhal.h"
00078 
00079 /* Specific headers */
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 

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