APBS  1.4.1
pbeparm.h
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1 
62 #ifndef _PBEPARM_H_
63 #define _PBEPARM_H_
64 
65 #include "apbscfg.h"
66 
67 #include "maloc/maloc.h"
68 
69 #include "generic/vhal.h"
70 #include "generic/vstring.h"
71 
75 #define PBEPARM_MAXWRITE 20
76 
82  PCE_NO=0,
85 };
86 
92 
98  PCF_NO=0,
101 };
102 
108 
117 struct sPBEparm {
118 
119  int molid;
120  int setmolid;
123  int dielMapID;
127  int usePotMap;
129  int potMapID;
137  int setbcfl;
138  int nion;
139  int setnion;
140  double ionq[MAXION];
141  double ionc[MAXION];
142  double ionr[MAXION];
143  int setion[MAXION];
144  double pdie;
145  int setpdie;
146  double sdens;
147  int setsdens;
148  double sdie;
149  int setsdie;
151  int setsrfm;
152  double srad;
153  int setsrad;
154  double swin;
155  int setswin;
156  double temp;
157  int settemp;
159  double smsize;
160  int setsmsize;
162  double smvolume;
170  /*----------------------------------------------------------------*/
171  /* Added by Michael Grabe */
172  /*----------------------------------------------------------------*/
173 
174  double zmem;
175  int setzmem;
176  double Lmem;
177  int setLmem;
178  double mdie;
179  int setmdie;
180  double memv;
181  int setmemv;
183  /*----------------------------------------------------------------*/
184 
185  int numwrite;
186  char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN];
191  int writemat;
195  char writematstem[VMAX_ARGLEN];
201  int parsed;
203 };
204 
209 typedef struct sPBEparm PBEparm;
210 
211 /* ///////////////////////////////////////////////////////////////////////////
212 // Class NOsh: Non-inlineable methods (mcsh.c)
214 
220 VEXTERNC double PBEparm_getIonCharge(
221  PBEparm *thee,
222  int iion
223  );
224 
230 VEXTERNC double PBEparm_getIonConc(
231  PBEparm *thee,
232  int iion
233  );
234 
240 VEXTERNC double PBEparm_getIonRadius(
241  PBEparm *thee,
242  int iion
243  );
244 
245 
251 VEXTERNC PBEparm* PBEparm_ctor();
252 
258 VEXTERNC int PBEparm_ctor2(
259  PBEparm *thee
260  );
261 
266 VEXTERNC void PBEparm_dtor(
267  PBEparm **thee
268  );
269 
274 VEXTERNC void PBEparm_dtor2(
275  PBEparm *thee
276  );
277 
283 VEXTERNC int PBEparm_check(
284  PBEparm *thee
285  );
286 
291 VEXTERNC void PBEparm_copy(
292  PBEparm *thee,
293  PBEparm *parm
294  );
295 
302 VEXTERNC int PBEparm_parseToken(
303  PBEparm *thee,
304  char tok[VMAX_BUFSIZE],
305  Vio *sock
306  );
307 
308 
309 #endif
310 
int setcalcenergy
Definition: pbeparm.h:166
enum eVdata_Format Vdata_Format
Declaration of the Vdata_Format type as the Vdata_Format enum.
Definition: vhal.h:324
int potMapID
Definition: pbeparm.h:129
enum eVsurf_Meth Vsurf_Meth
Declaration of the Vsurf_Meth type as the Vsurf_Meth enum.
Definition: vhal.h:135
int useKappaMap
Definition: pbeparm.h:124
int chargeMapID
Definition: pbeparm.h:133
#define PBEPARM_MAXWRITE
Number of things that can be written out in a single calculation.
Definition: pbeparm.h:75
double Lmem
Definition: pbeparm.h:176
int setmolid
Definition: pbeparm.h:120
int setcalcforce
Definition: pbeparm.h:168
int molid
Definition: pbeparm.h:119
double smvolume
Definition: pbeparm.h:162
int setpdie
Definition: pbeparm.h:145
Vdata_Format writefmt[PBEPARM_MAXWRITE]
Definition: pbeparm.h:189
int setsdens
Definition: pbeparm.h:147
double swin
Definition: pbeparm.h:154
Vhal_PBEType pbetype
Definition: pbeparm.h:134
int setbcfl
Definition: pbeparm.h:137
int nion
Definition: pbeparm.h:138
int setion[MAXION]
Definition: pbeparm.h:143
Definition: pbeparm.h:82
double sdie
Definition: pbeparm.h:148
double temp
Definition: pbeparm.h:156
int writematflag
Definition: pbeparm.h:196
int setmemv
Definition: pbeparm.h:181
double sdens
Definition: pbeparm.h:146
Vsurf_Meth srfm
Definition: pbeparm.h:150
int useChargeMap
Definition: pbeparm.h:131
int setsmvolume
Definition: pbeparm.h:163
enum eVbcfl Vbcfl
Declare Vbcfl type.
Definition: vhal.h:225
Definition: pbeparm.h:98
int setsmsize
Definition: pbeparm.h:160
double ionr[MAXION]
Definition: pbeparm.h:142
double zmem
Definition: pbeparm.h:174
int setmdie
Definition: pbeparm.h:179
enum eVhal_PBEType Vhal_PBEType
Declaration of the Vhal_PBEType type as the Vhal_PBEType enum.
Definition: vhal.h:153
ePBEparm_calcForce
Define force calculation enumeration.
Definition: pbeparm.h:97
int setsrad
Definition: pbeparm.h:153
double mdie
Definition: pbeparm.h:178
int dielMapID
Definition: pbeparm.h:123
int setzmem
Definition: pbeparm.h:175
Contains declarations for class Vstring.
int setpbetype
Definition: pbeparm.h:135
double smsize
Definition: pbeparm.h:159
enum ePBEparm_calcEnergy PBEparm_calcEnergy
Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.
Definition: pbeparm.h:91
PBEparm_calcEnergy calcenergy
Definition: pbeparm.h:165
Contains generic macro definitions for APBS.
int setsdie
Definition: pbeparm.h:149
double ionc[MAXION]
Definition: pbeparm.h:141
Parameter structure for PBE variables from input files.
Definition: pbeparm.h:117
int setswin
Definition: pbeparm.h:155
int settemp
Definition: pbeparm.h:157
PBEparm_calcForce calcforce
Definition: pbeparm.h:167
Vbcfl bcfl
Definition: pbeparm.h:136
double pdie
Definition: pbeparm.h:144
double ionq[MAXION]
Definition: pbeparm.h:140
int useDielMap
Definition: pbeparm.h:121
double memv
Definition: pbeparm.h:180
int setnion
Definition: pbeparm.h:139
enum eVdata_Type Vdata_Type
Declaration of the Vdata_Type type as the Vdata_Type enum.
Definition: vhal.h:304
int kappaMapID
Definition: pbeparm.h:126
char writematstem[VMAX_ARGLEN]
Definition: pbeparm.h:195
double srad
Definition: pbeparm.h:152
enum ePBEparm_calcForce PBEparm_calcForce
Define ePBEparm_calcForce enumeration as PBEparm_calcForce.
Definition: pbeparm.h:107
int writemat
Definition: pbeparm.h:191
Vdata_Type writetype[PBEPARM_MAXWRITE]
Definition: pbeparm.h:188
#define MAXION
The maximum number of ion species that can be involved in a single PBE calculation.
Definition: vhal.h:378
int numwrite
Definition: pbeparm.h:185
int usePotMap
Definition: pbeparm.h:127
char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN]
Definition: pbeparm.h:186
int parsed
Definition: pbeparm.h:201
int setwritemat
Definition: pbeparm.h:194
int setsrfm
Definition: pbeparm.h:151
ePBEparm_calcEnergy
Define energy calculation enumeration.
Definition: pbeparm.h:81
int setLmem
Definition: pbeparm.h:177