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src/mg/apbs/vopot.h

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00001 
00054 #ifndef _VOPOT_H_
00055 #define _VOPOT_H_
00056 
00057 /* Generic headers */
00058 #include "maloc/maloc.h"
00059 #include "apbs/vhal.h"
00060 
00061 /* Specific headers */
00062 #include "apbs/vatom.h"
00063 #include "apbs/valist.h"
00064 #include "apbs/vmgrid.h"
00065 #include "apbs/vunit.h"
00066 #include "apbs/vpbe.h"
00067 #include "apbs/pbeparm.h"
00068 
00074 struct sVopot {
00075 
00076     Vmgrid *mgrid;  
00078     Vpbe   *pbe;  
00079     Vbcfl bcfl;  
00081 };
00082 
00087 typedef struct sVopot Vopot;
00088 
00099 VEXTERNC Vopot*  Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00100 
00112 VEXTERNC int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
00113 
00122 VEXTERNC int Vopot_pot(Vopot *thee, double x[3], double *pot);
00123 
00129 VEXTERNC void Vopot_dtor(Vopot **thee);
00130 
00136 VEXTERNC void Vopot_dtor2(Vopot *thee);
00137 
00151 VEXTERNC int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
00152   *curv);
00153 
00162 VEXTERNC int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );
00163 
00164 
00165 #endif

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