APBS  1.4.1
vparam.h
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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];
117  int nAtomData;
120 };
121 
128 
135 struct Vparam {
136 
137  Vmem *vmem;
138  int nResData;
141 };
142 
147 typedef 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 
177 VEXTERNC Vparam_AtomData* Vparam_AtomData_ctor();
178 
184 VEXTERNC int Vparam_AtomData_ctor2(Vparam_AtomData *thee);
185 
190 VEXTERNC void Vparam_AtomData_dtor(Vparam_AtomData **thee);
191 
196 VEXTERNC void Vparam_AtomData_dtor2(Vparam_AtomData *thee);
197 
205 VEXTERNC void Vparam_AtomData_copyTo(Vparam_AtomData *thee,
206  Vparam_AtomData *dest);
207 
215 VEXTERNC void Vparam_ResData_copyTo(Vparam_ResData *thee,
216  Vparam_ResData *dest);
217 
225 VEXTERNC void Vparam_AtomData_copyFrom(Vparam_AtomData *thee,
226  Vparam_AtomData *src);
227 
233 VEXTERNC Vparam_ResData* Vparam_ResData_ctor(Vmem *mem);
234 
241 VEXTERNC int Vparam_ResData_ctor2(Vparam_ResData *thee, Vmem *mem);
242 
247 VEXTERNC void Vparam_ResData_dtor(Vparam_ResData **thee);
248 
253 VEXTERNC void Vparam_ResData_dtor2(Vparam_ResData *thee);
254 
259 VEXTERNC Vparam* Vparam_ctor();
260 
266 VEXTERNC int Vparam_ctor2(Vparam *thee);
267 
272 VEXTERNC void Vparam_dtor(Vparam **thee);
273 
278 VEXTERNC void Vparam_dtor2(Vparam *thee);
279 
290 VEXTERNC Vparam_ResData* Vparam_getResData(Vparam *thee,
291  char resName[VMAX_ARGLEN]);
292 
304 VEXTERNC Vparam_AtomData* Vparam_getAtomData(Vparam *thee,
305  char resName[VMAX_ARGLEN], char atomName[VMAX_ARGLEN]);
306 
335 VEXTERNC int Vparam_readFlatFile(Vparam *thee, const char *iodev,
336  const char *iofmt, const char *thost, const char *fname);
337 
348 VEXTERNC int Vparam_readXMLFile(Vparam *thee, const char *iodev,
349  const char *iofmt, const char *thost, const char *fname);
350 
351 #endif /* ifndef _VPARAM_H_ */
Vmem * vmem
Definition: vparam.h:115
Vmem * vmem
Definition: vparam.h:137
double epsilon
Definition: vparam.h:97
ResData sub-class; stores residue data.
Definition: vparam.h:114
Vparam_ResData * resData
Definition: vparam.h:140
AtomData sub-class; stores atom data.
Definition: vparam.h:92
Contains a collection of useful constants and conversion factors.
int nResData
Definition: vparam.h:138
char resName[VMAX_ARGLEN]
Definition: vparam.h:94
Vparam_AtomData * atomData
Definition: vparam.h:119
char atomName[VMAX_ARGLEN]
Definition: vparam.h:93
Contains declarations for class Vstring.
Reads and assigns charge/radii parameters.
Definition: vparam.h:135
double charge
Definition: vparam.h:95
Contains generic macro definitions for APBS.
int nAtomData
Definition: vparam.h:117
double radius
Definition: vparam.h:96