APBS  1.5
vopot.h
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1 
62 #ifndef _VOPOT_H_
63 #define _VOPOT_H_
64 
65 #include "apbscfg.h"
66 
67 #include "maloc/maloc.h"
68 
69 #include "generic/vhal.h"
70 #include "generic/pbeparm.h"
71 #include "generic/vatom.h"
72 #include "generic/valist.h"
73 #include "generic/vunit.h"
74 #include "generic/vpbe.h"
75 #include "generic/pbeparm.h"
76 #include "mg/vmgrid.h"
77 
83 struct sVopot {
84 
87  Vpbe *pbe;
90 };
91 
96 typedef struct sVopot Vopot;
97 
108 VEXTERNC Vopot* Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
109 
121 VEXTERNC int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
122 
131 VEXTERNC int Vopot_pot(Vopot *thee, double x[3], double *pot);
132 
138 VEXTERNC void Vopot_dtor(Vopot **thee);
139 
145 VEXTERNC void Vopot_dtor2(Vopot *thee);
146 
160 VEXTERNC int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
161  *curv);
162 
171 VEXTERNC int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );
172 
173 
174 #endif
Contains declarations for class Valist.
Contains public data members for Vpbe class/module.
Definition: vpbe.h:84
VEXTERNC int Vopot_gradient(Vopot *thee, double pt[3], double grad[3])
Get first derivative values at a point.
Definition: vopot.c:300
Contains declarations for class Vpbe.
Vmgrid * mgrid
Definition: vopot.h:85
Contains a collection of useful constants and conversion factors.
enum eVbcfl Vbcfl
Declare Vbcfl type.
Definition: vhal.h:223
Multiresoltion oracle for Cartesian mesh data.
Definition: vmgrid.h:84
Electrostatic potential oracle for Cartesian mesh data.
Definition: vopot.h:83
Contains declarations for class Vatom.
Vbcfl bcfl
Definition: vopot.h:88
Vpbe * pbe
Definition: vopot.h:87
Multiresolution oracle for Cartesian mesh data.
VEXTERNC int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
Initialize Vopot object with values obtained from Vpmg_readDX (for example)
Definition: vopot.c:80
Contains generic macro definitions for APBS.
Contains declarations for class PBEparm.
VEXTERNC int Vopot_pot(Vopot *thee, double x[3], double *pot)
Get potential value (from mesh or approximation) at a point.
Definition: vopot.c:114
VEXTERNC void Vopot_dtor2(Vopot *thee)
FORTRAN stub object destructor.
Definition: vopot.c:107
VEXTERNC Vopot * Vopot_ctor(Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
Construct Vopot object with values obtained from Vpmg_readDX (for example)
Definition: vopot.c:65
VEXTERNC int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double *curv)
Get second derivative values at a point.
Definition: vopot.c:214
VEXTERNC void Vopot_dtor(Vopot **thee)
Object destructor.
Definition: vopot.c:94