Files | |
| file | mgparm.c |
| Class MGparm methods. | |
| file | mgparm.h |
| Contains declarations for class MGparm. | |
Data Structures | |
| struct | sMGparm |
| Parameter structure for MG-specific variables from input files. More... | |
Typedefs | |
| typedef enum eMGparm_CalcType | MGparm_CalcType |
| Declare MGparm_CalcType type. | |
| typedef enum eMGparm_CentMeth | MGparm_CentMeth |
| Declare MGparm_CentMeth type. | |
| typedef 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. | |
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Calculation type.
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Centering method.
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Parse an MG keyword from an input file.
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Parse an MG keyword from an input file.
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Consistency check for parameter values stored in object.
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Copy MGparm object into thee.
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Construct MGparm object.
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FORTRAN stub to construct MGparm object.
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Object destructor.
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FORTRAN stub for object destructor.
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Get center x-coordinate.
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Get center y-coordinate.
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Get center z-coordinate.
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Get grid spacing in x direction (Å).
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Get grid spacing in y direction (Å).
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Get grid spacing in z direction (Å).
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Get number of grid points in x direction.
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Get number of grid points in y direction.
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Get number of grid points in z direction.
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Parse an MG keyword from an input file.
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Here is the call graph for this function:

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Set center x-coordinate.
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Set center y-coordinate.
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Set center z-coordinate.
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1.3.4