APBS 3.0.0
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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
84
90
100
114struct sMGparm {
115
117 int parsed;
119 /* *** GENERIC PARAMETERS *** */
120 int dime[3];
127 /* *** TYPE 0 PARAMETERS (SEQUENTIAL MANUAL) *** */
128 int nlev;
131 double etol;
133 double grid[3];
135 double glen[3];
138 double center[3];
151 /* ******** TYPE 1 & 2 PARAMETERS (SEQUENTIAL & PARALLEL AUTO-FOCUS) *** */
152 double cglen[3];
154 double fglen[3];
157 double ccenter[3];
163 double fcenter[3];
170 /* ********* TYPE 2 PARAMETERS (PARALLEL AUTO-FOCUS) ******** */
171 double partDisjCenter[3];
173 double partDisjLength[3];
178 int pdime[3];
184 double ofrac;
186 int async;
192 int method;
197};
198
203typedef struct sMGparm MGparm;
204
211VEXTERNC int MGparm_getNx(MGparm *thee);
212
219VEXTERNC int MGparm_getNy(MGparm *thee);
220
227VEXTERNC int MGparm_getNz(MGparm *thee);
228
235VEXTERNC double MGparm_getHx(MGparm *thee);
236
243VEXTERNC double MGparm_getHy(MGparm *thee);
244
251VEXTERNC double MGparm_getHz(MGparm *thee);
252
259VEXTERNC void MGparm_setCenterX(MGparm *thee, double x);
260
267VEXTERNC void MGparm_setCenterY(MGparm *thee, double y);
268
275VEXTERNC void MGparm_setCenterZ(MGparm *thee, double z);
276
283VEXTERNC double MGparm_getCenterX(MGparm *thee);
284
291VEXTERNC double MGparm_getCenterY(MGparm *thee);
292
299VEXTERNC double MGparm_getCenterZ(MGparm *thee);
300
308
316VEXTERNC Vrc_Codes MGparm_ctor2(MGparm *thee, MGparm_CalcType type);
317
323VEXTERNC void MGparm_dtor(MGparm **thee);
324
330VEXTERNC void MGparm_dtor2(MGparm *thee);
331
338VEXTERNC Vrc_Codes MGparm_check(MGparm *thee);
339
346VEXTERNC void MGparm_copy(MGparm *thee, MGparm *parm);
347
357VEXTERNC Vrc_Codes MGparm_parseToken(MGparm *thee, char tok[VMAX_BUFSIZE],
358 Vio *sock);
359
360#endif
361
VEXTERNC void MGparm_dtor(MGparm **thee)
Object destructor.
Definition mgparm.c:175
VEXTERNC void MGparm_copy(MGparm *thee, MGparm *parm)
Copy MGparm object into thee.
Definition mgparm.c:341
VEXTERNC void MGparm_dtor2(MGparm *thee)
FORTRAN stub for object destructor.
Definition mgparm.c:183
VEXTERNC int MGparm_getNx(MGparm *thee)
Get number of grid points in x direction.
Definition mgparm.c:89
VEXTERNC Vrc_Codes MGparm_ctor2(MGparm *thee, MGparm_CalcType type)
FORTRAN stub to construct MGparm object.
Definition mgparm.c:125
enum eMGparm_CentMeth MGparm_CentMeth
Declare MGparm_CentMeth type.
Definition mgparm.h:105
eMGparm_CentMeth
Centering method.
Definition mgparm.h:95
VEXTERNC double MGparm_getCenterZ(MGparm *thee)
Get center z-coordinate.
Definition mgparm.c:85
VEXTERNC int MGparm_getNz(MGparm *thee)
Get number of grid points in z direction.
Definition mgparm.c:97
VEXTERNC double MGparm_getHx(MGparm *thee)
Get grid spacing in x direction (Å)
Definition mgparm.c:101
VEXTERNC double MGparm_getCenterY(MGparm *thee)
Get center y-coordinate.
Definition mgparm.c:81
VEXTERNC void MGparm_setCenterY(MGparm *thee, double y)
Set center y-coordinate.
Definition mgparm.c:69
VEXTERNC Vrc_Codes MGparm_check(MGparm *thee)
Consistency check for parameter values stored in object.
Definition mgparm.c:185
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_getCenterX(MGparm *thee)
Get center x-coordinate.
Definition mgparm.c:77
VEXTERNC void MGparm_setCenterZ(MGparm *thee, double z)
Set center z-coordinate.
Definition mgparm.c:73
VEXTERNC void MGparm_setCenterX(MGparm *thee, double x)
Set center x-coordinate.
Definition mgparm.c:65
VEXTERNC MGparm * MGparm_ctor(MGparm_CalcType type)
Construct MGparm object.
Definition mgparm.c:114
VEXTERNC double MGparm_getHy(MGparm *thee)
Get grid spacing in y direction (Å)
Definition mgparm.c:105
enum eMGparm_CalcType MGparm_CalcType
Declare MGparm_CalcType type.
Definition mgparm.h:89
VEXTERNC int MGparm_getNy(MGparm *thee)
Get number of grid points in y direction.
Definition mgparm.c:93
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
@ MCM_FOCUS
Definition mgparm.h:98
@ MCM_MOLECULE
Definition mgparm.h:97
@ MCM_POINT
Definition mgparm.h:96
@ MCT_PARALLEL
Definition mgparm.h:80
@ MCT_AUTO
Definition mgparm.h:79
@ MCT_MANUAL
Definition mgparm.h:78
@ MCT_NONE
Definition mgparm.h:82
@ MCT_DUMMY
Definition mgparm.h:81
enum eVchrg_Src Vchrg_Src
Declaration of the Vchrg_Src type as the Vchrg_Meth enum.
Definition vhal.h:262
enum eVchrg_Meth Vchrg_Meth
Declaration of the Vchrg_Meth type as the Vchrg_Meth enum.
Definition vhal.h:244
Parameter structure for MG-specific variables from input files.
Definition mgparm.h:114
int setcgcent
Definition mgparm.h:161
int partDisjOwnSide[6]
Definition mgparm.h:175
int setUseAqua
Definition mgparm.h:196
int proc_rank
Definition mgparm.h:180
Vchrg_Src chgs
Definition mgparm.h:124
double glen[3]
Definition mgparm.h:135
int setnonlintype
Definition mgparm.h:190
double partDisjLength[3]
Definition mgparm.h:173
int parsed
Definition mgparm.h:117
double grid[3]
Definition mgparm.h:133
int setmethod
Definition mgparm.h:193
int setcglen
Definition mgparm.h:153
int proc_size
Definition mgparm.h:182
int async
Definition mgparm.h:186
int setpdime
Definition mgparm.h:179
int setfgcent
Definition mgparm.h:167
double fglen[3]
Definition mgparm.h:154
int setrank
Definition mgparm.h:181
int setofrac
Definition mgparm.h:185
MGparm_CalcType type
Definition mgparm.h:116
int setnlev
Definition mgparm.h:130
double etol
Definition mgparm.h:131
int setdime
Definition mgparm.h:121
int fcentmol
Definition mgparm.h:164
int setgrid
Definition mgparm.h:134
int setfglen
Definition mgparm.h:155
double cglen[3]
Definition mgparm.h:152
int useAqua
Definition mgparm.h:195
int nonlintype
Definition mgparm.h:189
Vchrg_Meth chgm
Definition mgparm.h:122
double center[3]
Definition mgparm.h:138
int ccentmol
Definition mgparm.h:158
int dime[3]
Definition mgparm.h:120
MGparm_CentMeth ccmeth
Definition mgparm.h:156
double fcenter[3]
Definition mgparm.h:163
int setchgm
Definition mgparm.h:123
MGparm_CentMeth fcmeth
Definition mgparm.h:162
int centmol
Definition mgparm.h:146
int setgcent
Definition mgparm.h:149
MGparm_CentMeth cmeth
Definition mgparm.h:137
int setglen
Definition mgparm.h:136
int method
Definition mgparm.h:192
double ccenter[3]
Definition mgparm.h:157
double partDisjCenter[3]
Definition mgparm.h:171
double ofrac
Definition mgparm.h:184
int nlev
Definition mgparm.h:128
int pdime[3]
Definition mgparm.h:178
int setetol
Definition mgparm.h:132
int setsize
Definition mgparm.h:183
int setasync
Definition mgparm.h:187
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.