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vopot.h

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00001 
00060 #ifndef _VOPOT_H_
00061 #define _VOPOT_H_
00062 
00063 /* Generic headers */
00064 #include "maloc/maloc.h"
00065 #include "apbs/vhal.h"
00066 
00067 /* Specific headers */
00068 #include "apbs/vatom.h"
00069 #include "apbs/valist.h"
00070 #include "apbs/vmgrid.h"
00071 #include "apbs/vunit.h"
00072 #include "apbs/vpbe.h"
00073 #include "apbs/pbeparm.h"
00074 
00080 struct sVopot {
00081 
00082     Vmgrid *mgrid;  
00084     Vpbe   *pbe;  
00085     Vbcfl bcfl;  
00087 };
00088 
00093 typedef struct sVopot Vopot;
00094 
00105 Vopot*  Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00106 
00118 int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00119 
00128 int Vopot_pot(Vopot *thee, double x[3], double *pot);
00129 
00135 void Vopot_dtor(Vopot **thee);
00136 
00142 void Vopot_dtor2(Vopot *thee);
00143 
00157 int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
00158   *curv);
00159 
00168 int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );
00169 
00170 
00171 #endif
00172 

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