APBS 3.0.0
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vparam.h
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1
4
61
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
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
291 char resName[VMAX_ARGLEN]);
292
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_ */
VEXTERNC void Vparam_ResData_dtor(Vparam_ResData **thee)
Destroy object.
Definition vparam.c:160
VEXTERNC Vparam * Vparam_ctor()
Construct the object.
Definition vparam.c:181
VEXTERNC void Vparam_ResData_dtor2(Vparam_ResData *thee)
FORTRAN stub to destroy object.
Definition vparam.c:170
VEXTERNC int Vparam_AtomData_ctor2(Vparam_AtomData *thee)
FORTRAN stub to construct the object.
Definition vparam.c:121
VEXTERNC Vparam_AtomData * Vparam_AtomData_ctor()
Construct the object.
Definition vparam.c:109
VEXTERNC void Vparam_AtomData_copyTo(Vparam_AtomData *thee, Vparam_AtomData *dest)
Copy current atom object to destination.
Definition vparam.c:571
VEXTERNC void Vparam_dtor2(Vparam *thee)
FORTRAN stub to destroy object.
Definition vparam.c:223
VEXTERNC void Vparam_AtomData_dtor(Vparam_AtomData **thee)
Destroy object.
Definition vparam.c:123
VEXTERNC void Vparam_AtomData_copyFrom(Vparam_AtomData *thee, Vparam_AtomData *src)
Copy current atom object from another.
Definition vparam.c:607
VEXTERNC int Vparam_readFlatFile(Vparam *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
Read a flat-file format parameter database.
Definition vparam.c:445
VEXTERNC Vparam_ResData * Vparam_getResData(Vparam *thee, char resName[VMAX_ARGLEN])
Get residue data.
Definition vparam.c:241
VEXTERNC int Vparam_ResData_ctor2(Vparam_ResData *thee, Vmem *mem)
FORTRAN stub to construct the object.
Definition vparam.c:147
VEXTERNC unsigned long int Vparam_memChk(Vparam *thee)
Get number of bytes in this object and its members.
Definition vparam.c:102
VEXTERNC Vparam_ResData * Vparam_ResData_ctor(Vmem *mem)
Construct the object.
Definition vparam.c:135
VEXTERNC void Vparam_dtor(Vparam **thee)
Destroy object.
Definition vparam.c:213
VEXTERNC void Vparam_AtomData_dtor2(Vparam_AtomData *thee)
FORTRAN stub to destroy object.
Definition vparam.c:133
struct sVparam_AtomData Vparam_AtomData
Declaration of the Vparam_AtomData class as the sVparam_AtomData structure.
Definition vparam.h:106
VEXTERNC Vparam_AtomData * Vparam_getAtomData(Vparam *thee, char resName[VMAX_ARGLEN], char atomName[VMAX_ARGLEN])
Get atom data.
Definition vparam.c:267
VEXTERNC int Vparam_ctor2(Vparam *thee)
FORTRAN stub to construct the object.
Definition vparam.c:193
VEXTERNC void Vparam_ResData_copyTo(Vparam_ResData *thee, Vparam_ResData *dest)
Copy current residue object to destination.
Definition vparam.c:585
VEXTERNC int Vparam_readXMLFile(Vparam *thee, const char *iodev, const char *iofmt, const char *thost, const char *fname)
Read an XML format parameter database.
Definition vparam.c:306
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.