Data Structures | |
| struct | sMGparm |
| Parameter structure for MG-specific variables from input files. More... | |
Files | |
| file | mgparm.h |
| Contains declarations for class MGparm. | |
| file | mgparm.c |
| Class MGparm methods. | |
Typedefs | |
| typedef enum eMGparm_CalcType | MGparm_CalcType |
| Declare MGparm_CalcType type. | |
| typedef enum eMGparm_CentMeth | MGparm_CentMeth |
| Declare MGparm_CentMeth type. | |
| typedef struct sMGparm | MGparm |
| Declaration of the MGparm class as the MGparm structure. | |
Enumerations | |
| enum | eMGparm_CalcType { MCT_MANUAL = 0, MCT_AUTO = 1, MCT_PARALLEL = 2, MCT_DUMMY = 3, MCT_NONE = 4 } |
| Calculation type. More... | |
| enum | eMGparm_CentMeth { MCM_POINT = 0, MCM_MOLECULE = 1, MCM_FOCUS = 2 } |
| Centering method. More... | |
Functions | |
| Vrc_Codes | APOLparm_parseToken (APOLparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse an MG keyword from an input file. | |
| Vrc_Codes | FEMparm_parseToken (FEMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse an MG keyword from an input file. | |
| int | MGparm_getNx (MGparm *thee) |
| Get number of grid points in x direction. | |
| int | MGparm_getNy (MGparm *thee) |
| Get number of grid points in y direction. | |
| int | MGparm_getNz (MGparm *thee) |
| Get number of grid points in z direction. | |
| double | MGparm_getHx (MGparm *thee) |
| Get grid spacing in x direction (Å). | |
| double | MGparm_getHy (MGparm *thee) |
| Get grid spacing in y direction (Å). | |
| double | MGparm_getHz (MGparm *thee) |
| Get grid spacing in z direction (Å). | |
| void | MGparm_setCenterX (MGparm *thee, double x) |
| Set center x-coordinate. | |
| void | MGparm_setCenterY (MGparm *thee, double y) |
| Set center y-coordinate. | |
| void | MGparm_setCenterZ (MGparm *thee, double z) |
| Set center z-coordinate. | |
| double | MGparm_getCenterX (MGparm *thee) |
| Get center x-coordinate. | |
| double | MGparm_getCenterY (MGparm *thee) |
| Get center y-coordinate. | |
| double | MGparm_getCenterZ (MGparm *thee) |
| Get center z-coordinate. | |
| MGparm * | MGparm_ctor (MGparm_CalcType type) |
| Construct MGparm object. | |
| Vrc_Codes | MGparm_ctor2 (MGparm *thee, MGparm_CalcType type) |
| FORTRAN stub to construct MGparm object. | |
| void | MGparm_dtor (MGparm **thee) |
| Object destructor. | |
| void | MGparm_dtor2 (MGparm *thee) |
| FORTRAN stub for object destructor. | |
| Vrc_Codes | MGparm_check (MGparm *thee) |
| Consistency check for parameter values stored in object. | |
| void | MGparm_copy (MGparm *thee, MGparm *parm) |
| Copy MGparm object into thee. | |
| Vrc_Codes | MGparm_parseToken (MGparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse an MG keyword from an input file. | |
| enum eMGparm_CalcType |
| enum eMGparm_CentMeth |
| Vrc_Codes APOLparm_parseToken | ( | APOLparm * | thee, | |
| char | tok[VMAX_BUFSIZE], | |||
| Vio * | sock | |||
| ) |
Parse an MG keyword from an input file.
| thee | MGparm object | |
| tok | Token to parse | |
| sock | Stream for more tokens |
References VRC_FAILURE, and Vstring_strcasecmp().

| Vrc_Codes FEMparm_parseToken | ( | FEMparm * | thee, | |
| char | tok[VMAX_BUFSIZE], | |||
| Vio * | sock | |||
| ) |
Parse an MG keyword from an input file.
| thee | MGparm object | |
| tok | Token to parse | |
| sock | Stream for more tokens |
References VRC_FAILURE, and Vstring_strcasecmp().

| Vrc_Codes MGparm_check | ( | MGparm * | thee | ) |
Consistency check for parameter values stored in object.
| thee | MGparm object |
References sMGparm::dime, MCT_AUTO, MCT_DUMMY, MCT_MANUAL, MCT_PARALLEL, sMGparm::nlev, sMGparm::parsed, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, sMGparm::useAqua, VMGNLEV, VRC_FAILURE, and VRC_SUCCESS.
Copy MGparm object into thee.
| thee | MGparm object (target for copy) | |
| parm | MGparm object (source for copy) |
References sMGparm::async, sMGparm::ccenter, sMGparm::ccentmol, sMGparm::ccmeth, sMGparm::center, sMGparm::centmol, sMGparm::cglen, sMGparm::chgm, sMGparm::chgs, sMGparm::cmeth, sMGparm::dime, sMGparm::fcenter, sMGparm::fcentmol, sMGparm::fcmeth, sMGparm::fglen, sMGparm::glen, sMGparm::grid, sMGparm::method, sMGparm::nlev, sMGparm::nonlintype, sMGparm::ofrac, sMGparm::parsed, sMGparm::partDisjCenter, sMGparm::partDisjLength, sMGparm::partDisjOwnSide, sMGparm::pdime, sMGparm::proc_rank, sMGparm::proc_size, sMGparm::setasync, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setnlev, sMGparm::setnonlintype, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, and sMGparm::useAqua.
Referenced by NOsh_calc_copy().
| MGparm* MGparm_ctor | ( | MGparm_CalcType | type | ) |
Construct MGparm object.
| type | Type of MG calculation |
References MGparm_ctor2(), and VRC_SUCCESS.
Referenced by NOsh_calc_ctor().

| Vrc_Codes MGparm_ctor2 | ( | MGparm * | thee, | |
| MGparm_CalcType | type | |||
| ) |
FORTRAN stub to construct MGparm object.
| thee | Space for MGparm object | |
| type | Type of MG calculation |
References sMGparm::chgs, sMGparm::dime, sMGparm::nlev, sMGparm::parsed, sMGparm::partDisjOwnSide, sMGparm::pdime, sMGparm::setasync, sMGparm::setcgcent, sMGparm::setcglen, sMGparm::setchgm, sMGparm::setdime, sMGparm::setfgcent, sMGparm::setfglen, sMGparm::setgcent, sMGparm::setglen, sMGparm::setgrid, sMGparm::setnlev, sMGparm::setofrac, sMGparm::setpdime, sMGparm::setrank, sMGparm::setsize, sMGparm::setUseAqua, sMGparm::type, sMGparm::useAqua, VCM_CHARGE, VMGNLEV, VRC_FAILURE, and VRC_SUCCESS.
Referenced by MGparm_ctor().
| void MGparm_dtor | ( | MGparm ** | thee | ) |
Object destructor.
| thee | Pointer to memory location of MGparm object |
References MGparm_dtor2().
Referenced by NOsh_calc_dtor().

| void MGparm_dtor2 | ( | MGparm * | thee | ) |
FORTRAN stub for object destructor.
| thee | Pointer to MGparm object |
Referenced by MGparm_dtor().
| double MGparm_getCenterX | ( | MGparm * | thee | ) |
Get center x-coordinate.
| thee | MGparm object |
References sMGparm::center.
| double MGparm_getCenterY | ( | MGparm * | thee | ) |
Get center y-coordinate.
| thee | MGparm object |
References sMGparm::center.
| double MGparm_getCenterZ | ( | MGparm * | thee | ) |
Get center z-coordinate.
| thee | MGparm object |
References sMGparm::center.
| double MGparm_getHx | ( | MGparm * | thee | ) |
Get grid spacing in x direction (Å).
| thee | MGparm object |
References sMGparm::grid.
| double MGparm_getHy | ( | MGparm * | thee | ) |
Get grid spacing in y direction (Å).
| thee | MGparm object |
References sMGparm::grid.
| double MGparm_getHz | ( | MGparm * | thee | ) |
Get grid spacing in z direction (Å).
| thee | MGparm object |
References sMGparm::grid.
| int MGparm_getNx | ( | MGparm * | thee | ) |
Get number of grid points in x direction.
| thee | MGparm object |
References sMGparm::dime.
| int MGparm_getNy | ( | MGparm * | thee | ) |
Get number of grid points in y direction.
| thee | MGparm object |
References sMGparm::dime.
| int MGparm_getNz | ( | MGparm * | thee | ) |
Get number of grid points in z direction.
| thee | MGparm object |
References sMGparm::dime.
| Vrc_Codes MGparm_parseToken | ( | MGparm * | thee, | |
| char | tok[VMAX_BUFSIZE], | |||
| Vio * | sock | |||
| ) |
Parse an MG keyword from an input file.
| thee | MGparm object | |
| tok | Token to parse | |
| sock | Stream for more tokens |
References VRC_FAILURE, and Vstring_strcasecmp().

| void MGparm_setCenterX | ( | MGparm * | thee, | |
| double | x | |||
| ) |
| void MGparm_setCenterY | ( | MGparm * | thee, | |
| double | y | |||
| ) |
| void MGparm_setCenterZ | ( | MGparm * | thee, | |
| double | z | |||
| ) |
1.5.7.1