APBS  1.5
mgparm.h
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1 
64 #ifndef _MGPARM_H_
65 #define _MGPARM_H_
66 
67 /* Generic header files */
68 #include "maloc/maloc.h"
69 
70 #include "generic/vhal.h"
71 #include "generic/vstring.h"
72 
83 };
84 
90 
99 };
100 
114 struct sMGparm {
115 
117  int parsed;
119  /* *** GENERIC PARAMETERS *** */
120  int dime[3];
121  int setdime;
123  int setchgm;
127  /* *** TYPE 0 PARAMETERS (SEQUENTIAL MANUAL) *** */
128  int nlev;
130  int setnlev;
131  double etol;
132  int setetol;
133  double grid[3];
134  int setgrid;
135  double glen[3];
136  int setglen;
138  double center[3];
146  int centmol;
149  int setgcent;
151  /* ******** TYPE 1 & 2 PARAMETERS (SEQUENTIAL & PARALLEL AUTO-FOCUS) *** */
152  double cglen[3];
153  int setcglen;
154  double fglen[3];
155  int setfglen;
157  double ccenter[3];
158  int ccentmol;
161  int setcgcent;
163  double fcenter[3];
164  int fcentmol;
167  int setfgcent;
170  /* ********* TYPE 2 PARAMETERS (PARALLEL AUTO-FOCUS) ******** */
171  double partDisjCenter[3];
173  double partDisjLength[3];
178  int pdime[3];
179  int setpdime;
180  int proc_rank;
181  int setrank;
182  int proc_size;
183  int setsize;
184  double ofrac;
185  int setofrac;
186  int async;
187  int setasync;
192  int method;
193  int setmethod;
195  int useAqua;
197 };
198 
203 typedef struct sMGparm MGparm;
204 
211 VEXTERNC int MGparm_getNx(MGparm *thee);
212 
219 VEXTERNC int MGparm_getNy(MGparm *thee);
220 
227 VEXTERNC int MGparm_getNz(MGparm *thee);
228 
235 VEXTERNC double MGparm_getHx(MGparm *thee);
236 
243 VEXTERNC double MGparm_getHy(MGparm *thee);
244 
251 VEXTERNC double MGparm_getHz(MGparm *thee);
252 
259 VEXTERNC void MGparm_setCenterX(MGparm *thee, double x);
260 
267 VEXTERNC void MGparm_setCenterY(MGparm *thee, double y);
268 
275 VEXTERNC void MGparm_setCenterZ(MGparm *thee, double z);
276 
283 VEXTERNC double MGparm_getCenterX(MGparm *thee);
284 
291 VEXTERNC double MGparm_getCenterY(MGparm *thee);
292 
299 VEXTERNC double MGparm_getCenterZ(MGparm *thee);
300 
308 
316 VEXTERNC Vrc_Codes MGparm_ctor2(MGparm *thee, MGparm_CalcType type);
317 
323 VEXTERNC void MGparm_dtor(MGparm **thee);
324 
330 VEXTERNC void MGparm_dtor2(MGparm *thee);
331 
338 VEXTERNC Vrc_Codes MGparm_check(MGparm *thee);
339 
346 VEXTERNC void MGparm_copy(MGparm *thee, MGparm *parm);
347 
357 VEXTERNC Vrc_Codes MGparm_parseToken(MGparm *thee, char tok[VMAX_BUFSIZE],
358  Vio *sock);
359 
360 #endif
361 
enum eVchrg_Src Vchrg_Src
Declaration of the Vchrg_Src type as the Vchrg_Meth enum.
Definition: vhal.h:262
VEXTERNC Vrc_Codes MGparm_parseToken(MGparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse an MG keyword from an input file.
Definition: mgparm.c:919
VEXTERNC double MGparm_getHz(MGparm *thee)
Get grid spacing in z direction (Å)
Definition: mgparm.c:109
eMGparm_CalcType
Calculation type.
Definition: mgparm.h:77
VEXTERNC double MGparm_getCenterY(MGparm *thee)
Get center y-coordinate.
Definition: mgparm.c:81
VEXTERNC double MGparm_getCenterZ(MGparm *thee)
Get center z-coordinate.
Definition: mgparm.c:85
MGparm_CentMeth cmeth
Definition: mgparm.h:137
int setasync
Definition: mgparm.h:187
int setnonlintype
Definition: mgparm.h:190
int setsize
Definition: mgparm.h:183
VEXTERNC void MGparm_dtor2(MGparm *thee)
FORTRAN stub for object destructor.
Definition: mgparm.c:183
VEXTERNC void MGparm_dtor(MGparm **thee)
Object destructor.
Definition: mgparm.c:175
VEXTERNC int MGparm_getNz(MGparm *thee)
Get number of grid points in z direction.
Definition: mgparm.c:97
int setUseAqua
Definition: mgparm.h:196
int setcglen
Definition: mgparm.h:153
double etol
Definition: mgparm.h:131
double cglen[3]
Definition: mgparm.h:152
int proc_size
Definition: mgparm.h:182
int setgrid
Definition: mgparm.h:134
int setnlev
Definition: mgparm.h:130
VEXTERNC void MGparm_setCenterY(MGparm *thee, double y)
Set center y-coordinate.
Definition: mgparm.c:69
VEXTERNC int MGparm_getNy(MGparm *thee)
Get number of grid points in y direction.
Definition: mgparm.c:93
int method
Definition: mgparm.h:192
int setmethod
Definition: mgparm.h:193
double fcenter[3]
Definition: mgparm.h:163
int fcentmol
Definition: mgparm.h:164
double center[3]
Definition: mgparm.h:138
int setfglen
Definition: mgparm.h:155
double fglen[3]
Definition: mgparm.h:154
double glen[3]
Definition: mgparm.h:135
MGparm_CentMeth fcmeth
Definition: mgparm.h:162
VEXTERNC MGparm * MGparm_ctor(MGparm_CalcType type)
Construct MGparm object.
Definition: mgparm.c:114
int parsed
Definition: mgparm.h:117
MGparm_CalcType type
Definition: mgparm.h:116
int setcgcent
Definition: mgparm.h:161
VEXTERNC void MGparm_copy(MGparm *thee, MGparm *parm)
Copy MGparm object into thee.
Definition: mgparm.c:341
VEXTERNC double MGparm_getHy(MGparm *thee)
Get grid spacing in y direction (Å)
Definition: mgparm.c:105
VEXTERNC double MGparm_getHx(MGparm *thee)
Get grid spacing in x direction (Å)
Definition: mgparm.c:101
enum eMGparm_CalcType MGparm_CalcType
Declare MGparm_CalcType type.
Definition: mgparm.h:89
VEXTERNC Vrc_Codes MGparm_ctor2(MGparm *thee, MGparm_CalcType type)
FORTRAN stub to construct MGparm object.
Definition: mgparm.c:125
int setrank
Definition: mgparm.h:181
int setglen
Definition: mgparm.h:136
int setchgm
Definition: mgparm.h:123
int async
Definition: mgparm.h:186
Contains declarations for class Vstring.
double grid[3]
Definition: mgparm.h:133
int nonlintype
Definition: mgparm.h:189
VEXTERNC void MGparm_setCenterX(MGparm *thee, double x)
Set center x-coordinate.
Definition: mgparm.c:65
int setgcent
Definition: mgparm.h:149
enum eMGparm_CentMeth MGparm_CentMeth
Declare MGparm_CentMeth type.
Definition: mgparm.h:105
Contains generic macro definitions for APBS.
VEXTERNC int MGparm_getNx(MGparm *thee)
Get number of grid points in x direction.
Definition: mgparm.c:89
VEXTERNC double MGparm_getCenterX(MGparm *thee)
Get center x-coordinate.
Definition: mgparm.c:77
int setetol
Definition: mgparm.h:132
int pdime[3]
Definition: mgparm.h:178
VEXTERNC Vrc_Codes MGparm_check(MGparm *thee)
Consistency check for parameter values stored in object.
Definition: mgparm.c:185
double partDisjLength[3]
Definition: mgparm.h:173
Parameter structure for MG-specific variables from input files.
Definition: mgparm.h:114
double ofrac
Definition: mgparm.h:184
int dime[3]
Definition: mgparm.h:120
Vchrg_Src chgs
Definition: mgparm.h:124
MGparm_CentMeth ccmeth
Definition: mgparm.h:156
Vchrg_Meth chgm
Definition: mgparm.h:122
int proc_rank
Definition: mgparm.h:180
VEXTERNC void MGparm_setCenterZ(MGparm *thee, double z)
Set center z-coordinate.
Definition: mgparm.c:73
int setofrac
Definition: mgparm.h:185
int partDisjOwnSide[6]
Definition: mgparm.h:175
int centmol
Definition: mgparm.h:146
int setfgcent
Definition: mgparm.h:167
int useAqua
Definition: mgparm.h:195
double partDisjCenter[3]
Definition: mgparm.h:171
int setpdime
Definition: mgparm.h:179
int nlev
Definition: mgparm.h:128
int ccentmol
Definition: mgparm.h:158
enum eVchrg_Meth Vchrg_Meth
Declaration of the Vchrg_Meth type as the Vchrg_Meth enum.
Definition: vhal.h:244
double ccenter[3]
Definition: mgparm.h:157
eMGparm_CentMeth
Centering method.
Definition: mgparm.h:95
int setdime
Definition: mgparm.h:121