APBS 3.0.0
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valist.h
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1
62#ifndef _VALIST_H_
63#define _VALIST_H_
64
65#include "apbscfg.h"
66
67#include "maloc/maloc.h"
68
69#include "generic/vhal.h"
70#include "generic/vatom.h"
71#include "generic/vparam.h"
72
78struct sValist {
79
80 int number;
81 double center[3];
82 double mincrd[3];
83 double maxcrd[3];
84 double maxrad;
85 double charge;
87 Vmem *vmem;
89};
90
95typedef struct sValist Valist;
96
97#if !defined(VINLINE_VATOM)
98
105VEXTERNC Vatom* Valist_getAtomList(
106 Valist *thee
107 );
108
114VEXTERNC double Valist_getCenterX(
115 Valist *thee
116 );
117
123VEXTERNC double Valist_getCenterY(
124 Valist *thee
125 );
126
132VEXTERNC double Valist_getCenterZ(
133 Valist *thee
134 );
135
141VEXTERNC int Valist_getNumberAtoms(
142 Valist *thee
143 );
144
150VEXTERNC Vatom* Valist_getAtom(
151 Valist *thee,
152 int i
153 );
154
160VEXTERNC unsigned long int Valist_memChk(
161 Valist *thee
162 );
163
164#else /* if defined(VINLINE_VATOM) */
165# define Valist_getAtomList(thee) ((thee)->atoms)
166# define Valist_getNumberAtoms(thee) ((thee)->number)
167# define Valist_getAtom(thee, i) (&((thee)->atoms[i]))
168# define Valist_memChk(thee) (Vmem_bytes((thee)->vmem))
169# define Valist_getCenterX(thee) ((thee)->center[0])
170# define Valist_getCenterY(thee) ((thee)->center[1])
171# define Valist_getCenterZ(thee) ((thee)->center[2])
172#endif /* if !defined(VINLINE_VATOM) */
173
179VEXTERNC Valist* Valist_ctor();
180
186VEXTERNC Vrc_Codes Valist_ctor2(
187 Valist *thee
188 );
189
194VEXTERNC void Valist_dtor(
195 Valist **thee
196 );
197
202VEXTERNC void Valist_dtor2(
203 Valist *thee
204 );
205
217VEXTERNC Vrc_Codes Valist_readPQR(
218 Valist *thee,
219 Vparam *param,
220 Vio *sock
221 );
222
232VEXTERNC Vrc_Codes Valist_readPDB(
233 Valist *thee,
234 Vparam *param,
235 Vio *sock
236 );
237
247VEXTERNC Vrc_Codes Valist_readXML(
248 Valist *thee,
249 Vparam *param,
250 Vio *sock
251 );
252
259VEXTERNC Vrc_Codes Valist_getStatistics(Valist *thee);
260
261
262#endif /* ifndef _VALIST_H_ */
VEXTERNC Vatom * Valist_getAtom(Valist *thee, int i)
Get pointer to particular atom in list.
Definition valist.c:115
VEXTERNC Vatom * Valist_getAtomList(Valist *thee)
Get actual array of atom objects from the list.
Definition valist.c:95
VEXTERNC double Valist_getCenterZ(Valist *thee)
Get z-coordinate of molecule center.
Definition valist.c:85
VEXTERNC Vrc_Codes Valist_readPQR(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from a PQR file.
Definition valist.c:606
VEXTERNC Valist * Valist_ctor()
Construct the atom list object.
Definition valist.c:138
VEXTERNC Vrc_Codes Valist_ctor2(Valist *thee)
FORTRAN stub to construct the atom list object.
Definition valist.c:155
VEXTERNC void Valist_dtor(Valist **thee)
Destroys atom list object.
Definition valist.c:167
VEXTERNC unsigned long int Valist_memChk(Valist *thee)
Get total memory allocated for this object and its members.
Definition valist.c:129
VEXTERNC Vrc_Codes Valist_readXML(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from an XML file.
Definition valist.c:725
VEXTERNC Vrc_Codes Valist_readPDB(Valist *thee, Vparam *param, Vio *sock)
Fill atom list with information from a PDB file.
Definition valist.c:515
VEXTERNC double Valist_getCenterY(Valist *thee)
Get y-coordinate of molecule center.
Definition valist.c:76
VEXTERNC Vrc_Codes Valist_getStatistics(Valist *thee)
Load up Valist with various statistics.
Definition valist.c:869
VEXTERNC double Valist_getCenterX(Valist *thee)
Get x-coordinate of molecule center.
Definition valist.c:66
VEXTERNC void Valist_dtor2(Valist *thee)
FORTRAN stub to destroy atom list object.
Definition valist.c:176
VEXTERNC int Valist_getNumberAtoms(Valist *thee)
Get number of atoms in the list.
Definition valist.c:105
Reads and assigns charge/radii parameters.
Definition vparam.h:135
Container class for list of atom objects.
Definition valist.h:78
double maxcrd[3]
Definition valist.h:83
double mincrd[3]
Definition valist.h:82
int number
Definition valist.h:80
double maxrad
Definition valist.h:84
double center[3]
Definition valist.h:81
double charge
Definition valist.h:85
Vatom * atoms
Definition valist.h:86
Vmem * vmem
Definition valist.h:87
Contains public data members for Vatom class/module.
Definition vatom.h:84
Contains declarations for class Vatom.
Contains generic macro definitions for APBS.
Contains declarations for class Vparam.