APBS 3.0.0
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vclist.h
Go to the documentation of this file.
1
62#ifndef _VCLIST_H_
63#define _VCLIST_H_
64
65#include "apbscfg.h"
66
67#include "maloc/maloc.h"
68#if defined(HAVE_MC_H)
69#include "mc/mc.h"
70#endif
71
72#include "generic/vhal.h"
73#include "generic/valist.h"
74#include "generic/vatom.h"
75#include "generic/vunit.h"
76
88
95
103 int natoms;
104};
105
110typedef struct sVclistCell VclistCell;
111
131
136typedef struct sVclist Vclist;
137
138#if !defined(VINLINE_VCLIST)
139
145 VEXTERNC unsigned long int Vclist_memChk(
146 Vclist *thee
147 );
148
156 VEXTERNC double Vclist_maxRadius(
157 Vclist *thee
158 );
159
160#else /* if defined(VINLINE_VCLIST) */
161
162# define Vclist_memChk(thee) (Vmem_bytes((thee)->vmem))
163# define Vclist_maxRadius(thee) ((thee)->max_radius)
164
165#endif /* if !defined(VINLINE_VCLIST) */
166
167/* ///////////////////////////////////////////////////////////////////////////
168// Class Vclist: Non-Inlineable methods (vclist.c)
170
175VEXTERNC Vclist* Vclist_ctor(
176 Valist *alist, /**< Molecule for cell list queries */
177 double max_radius,
178 int npts[VAPBS_DIM],
181 double lower_corner[VAPBS_DIM],
184 double upper_corner[VAPBS_DIM]
187 );
188
193VEXTERNC Vrc_Codes Vclist_ctor2(
194 Vclist *thee,
195 Valist *alist,
196 double max_radius,
197 int npts[VAPBS_DIM],
200 double lower_corner[VAPBS_DIM],
203 double upper_corner[VAPBS_DIM]
206 );
207
212VEXTERNC void Vclist_dtor(
213 Vclist **thee
214 );
215
220VEXTERNC void Vclist_dtor2(
221 Vclist *thee
222 );
223
231VEXTERNC VclistCell* Vclist_getCell(
232 Vclist *thee,
233 double position[VAPBS_DIM]
234 );
235
243 int natoms
244 );
245
252VEXTERNC Vrc_Codes VclistCell_ctor2(
253 VclistCell *thee,
254 int natoms
255 );
256
261VEXTERNC void VclistCell_dtor(
262 VclistCell **thee
263 );
264
269VEXTERNC void VclistCell_dtor2(
270 VclistCell *thee
271 );
272
273#endif /* ifndef _VCLIST_H_ */
enum eVclist_DomainMode Vclist_DomainMode
Declaration of Vclist_DomainMode enumeration type.
Definition vclist.h:94
VEXTERNC void Vclist_dtor(Vclist **thee)
Destroy object.
Definition vclist.c:397
eVclist_DomainMode
Atom cell list domain setup mode.
Definition vclist.h:82
VEXTERNC unsigned long int Vclist_memChk(Vclist *thee)
Get number of bytes in this object and its members.
Definition vclist.c:63
VEXTERNC VclistCell * Vclist_getCell(Vclist *thee, double position[VAPBS_DIM])
Return cell corresponding to specified position or return VNULL.
Definition vclist.c:423
VEXTERNC void Vclist_dtor2(Vclist *thee)
FORTRAN stub to destroy object.
Definition vclist.c:408
VEXTERNC Vrc_Codes VclistCell_ctor2(VclistCell *thee, int natoms)
Construct a cell list object.
Definition vclist.c:464
VEXTERNC void VclistCell_dtor(VclistCell **thee)
Destroy object.
Definition vclist.c:486
VEXTERNC Vrc_Codes Vclist_ctor2(Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])
FORTRAN stub to construct the cell list object.
Definition vclist.c:343
VEXTERNC double Vclist_maxRadius(Vclist *thee)
Get the max probe radius value (in A) the cell list was constructed with.
Definition vclist.c:68
VEXTERNC void VclistCell_dtor2(VclistCell *thee)
FORTRAN stub to destroy object.
Definition vclist.c:497
VEXTERNC VclistCell * VclistCell_ctor(int natoms)
Allocate and construct a cell list cell object.
Definition vclist.c:452
@ CLIST_AUTO_DOMAIN
Definition vclist.h:83
@ CLIST_MANUAL_DOMAIN
Definition vclist.h:85
#define VAPBS_DIM
Our dimension.
Definition vhal.h:402
Container class for list of atom objects.
Definition valist.h:78
Contains public data members for Vatom class/module.
Definition vatom.h:84
Atom cell list cell.
Definition vclist.h:101
Vatom ** atoms
Definition vclist.h:102
int natoms
Definition vclist.h:103
Atom cell list.
Definition vclist.h:117
int npts[VAPBS_DIM]
Definition vclist.h:122
double upper_corner[VAPBS_DIM]
Definition vclist.h:127
double lower_corner[VAPBS_DIM]
Definition vclist.h:126
int n
Definition vclist.h:123
VclistCell * cells
Definition vclist.h:125
double spacs[VAPBS_DIM]
Definition vclist.h:128
Vmem * vmem
Definition vclist.h:119
Valist * alist
Definition vclist.h:120
Vclist_DomainMode mode
Definition vclist.h:121
double max_radius
Definition vclist.h:124
Contains declarations for class Valist.
Contains declarations for class Vatom.
Contains generic macro definitions for APBS.
Contains a collection of useful constants and conversion factors.