APBS 3.0.0
Loading...
Searching...
No Matches
vparam.h
Go to the documentation of this file.
1
62#ifndef _VPARAM_H_
63#define _VPARAM_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/vunit.h"
74#include "generic/vstring.h"
75
93 char atomName[VMAX_ARGLEN];
94 char resName[VMAX_ARGLEN];
95 double charge;
96 double radius;
97 double epsilon;
99};
100
107
115 Vmem *vmem;
116 char name[VMAX_ARGLEN];
120};
121
128
135struct Vparam {
136
137 Vmem *vmem;
141};
142
147typedef struct Vparam Vparam;
148
149/* ///////////////////////////////////////////////////////////////////////////
150// Class Vparam: Inlineable methods (vparam.c)
152
153#if !defined(VINLINE_VPARAM)
154
161 VEXTERNC unsigned long int Vparam_memChk(Vparam *thee);
162
163#else /* if defined(VINLINE_VPARAM) */
164
165# define Vparam_memChk(thee) (Vmem_bytes((thee)->vmem))
166
167#endif /* if !defined(VINLINE_VPARAM) */
168
169/* ///////////////////////////////////////////////////////////////////////////
170// Class Vparam: Non-Inlineable methods (vparam.c)
172
177VEXTERNC Vparam_AtomData* Vparam_AtomData_ctor();
178
184VEXTERNC int Vparam_AtomData_ctor2(Vparam_AtomData *thee);
185
190VEXTERNC void Vparam_AtomData_dtor(Vparam_AtomData **thee);
191
196VEXTERNC void Vparam_AtomData_dtor2(Vparam_AtomData *thee);
197
205VEXTERNC void Vparam_AtomData_copyTo(Vparam_AtomData *thee,
206 Vparam_AtomData *dest);
207
215VEXTERNC void Vparam_ResData_copyTo(Vparam_ResData *thee,
216 Vparam_ResData *dest);
217
225VEXTERNC void Vparam_AtomData_copyFrom(Vparam_AtomData *thee,
226 Vparam_AtomData *src);
227
233VEXTERNC Vparam_ResData* Vparam_ResData_ctor(Vmem *mem);
234
241VEXTERNC int Vparam_ResData_ctor2(Vparam_ResData *thee, Vmem *mem);
242
247VEXTERNC void Vparam_ResData_dtor(Vparam_ResData **thee);
248
253VEXTERNC void Vparam_ResData_dtor2(Vparam_ResData *thee);
254
259VEXTERNC Vparam* Vparam_ctor();
260
266VEXTERNC int Vparam_ctor2(Vparam *thee);
267
272VEXTERNC void Vparam_dtor(Vparam **thee);
273
278VEXTERNC void Vparam_dtor2(Vparam *thee);
279
290VEXTERNC Vparam_ResData* Vparam_getResData(Vparam *thee,
291 char resName[VMAX_ARGLEN]);
292
304VEXTERNC Vparam_AtomData* Vparam_getAtomData(Vparam *thee,
305 char resName[VMAX_ARGLEN], char atomName[VMAX_ARGLEN]);
306
335VEXTERNC int Vparam_readFlatFile(Vparam *thee, const char *iodev,
336 const char *iofmt, const char *thost, const char *fname);
337
348VEXTERNC int Vparam_readXMLFile(Vparam *thee, const char *iodev,
349 const char *iofmt, const char *thost, const char *fname);
350
351#endif /* ifndef _VPARAM_H_ */
ResData sub-class; stores residue data.
Definition vparam.h:114
char name[VMAX_ARGLEN]
Definition vparam.h:116
Vparam_AtomData * atomData
Definition vparam.h:119
Vmem * vmem
Definition vparam.h:115
Reads and assigns charge/radii parameters.
Definition vparam.h:135
Vparam_ResData * resData
Definition vparam.h:140
int nResData
Definition vparam.h:138
Vmem * vmem
Definition vparam.h:137
AtomData sub-class; stores atom data.
Definition vparam.h:92
char resName[VMAX_ARGLEN]
Definition vparam.h:94
double radius
Definition vparam.h:96
double epsilon
Definition vparam.h:97
char atomName[VMAX_ARGLEN]
Definition vparam.h:93
double charge
Definition vparam.h:95
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.
Contains a collection of useful constants and conversion factors.