APBS 3.0.0
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vopot.h
Go to the documentation of this file.
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
91
96typedef struct sVopot Vopot;
97
109
121VEXTERNC int Vopot_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl);
122
131VEXTERNC int Vopot_pot(Vopot *thee, double x[3], double *pot);
132
138VEXTERNC void Vopot_dtor(Vopot **thee);
139
145VEXTERNC void Vopot_dtor2(Vopot *thee);
146
160VEXTERNC int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double
161 *curv);
162
171VEXTERNC int Vopot_gradient(Vopot *thee, double pt[3], double grad[3] );
172
173
174#endif
enum eVbcfl Vbcfl
Declare Vbcfl type.
Definition vhal.h:223
VEXTERNC void Vopot_dtor2(Vopot *thee)
FORTRAN stub object destructor.
Definition vopot.c:107
VEXTERNC int Vopot_gradient(Vopot *thee, double pt[3], double grad[3])
Get first derivative values at a point.
Definition vopot.c:300
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_ctor2(Vopot *thee, Vmgrid *mgrid, Vpbe *pbe, Vbcfl bcfl)
Initialize Vopot object with values obtained from Vpmg_readDX (for example)
Definition vopot.c:80
VEXTERNC void Vopot_dtor(Vopot **thee)
Object destructor.
Definition vopot.c:94
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 int Vopot_curvature(Vopot *thee, double pt[3], int cflag, double *curv)
Get second derivative values at a point.
Definition vopot.c:214
Contains declarations for class PBEparm.
Multiresoltion oracle for Cartesian mesh data.
Definition vmgrid.h:84
Electrostatic potential oracle for Cartesian mesh data.
Definition vopot.h:83
Vbcfl bcfl
Definition vopot.h:88
Vpbe * pbe
Definition vopot.h:87
Vmgrid * mgrid
Definition vopot.h:85
Contains public data members for Vpbe class/module.
Definition vpbe.h:84
Contains declarations for class Valist.
Contains declarations for class Vatom.
Contains generic macro definitions for APBS.
Multiresolution oracle for Cartesian mesh data.
Contains declarations for class Vpbe.
Contains a collection of useful constants and conversion factors.