Data Structures |
| struct | sPBEparm |
| | Parameter structure for PBE variables from input files. More...
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Files |
| file | pbeparm.h |
| | Contains declarations for class PBEparm.
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| file | pbeparm.c |
| | Class PBEparm methods.
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Defines |
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#define | PBEPARM_MAXWRITE 20 |
| | Number of things that can be written out in a single calculation.
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Typedefs |
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typedef enum ePBEparm_calcEnergy | PBEparm_calcEnergy |
| | Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.
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typedef enum ePBEparm_calcForce | PBEparm_calcForce |
| | Define ePBEparm_calcForce enumeration as PBEparm_calcForce.
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typedef struct sPBEparm | PBEparm |
| | Declaration of the PBEparm class as the PBEparm structure.
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Enumerations |
| enum | ePBEparm_calcEnergy { PCE_NO = 0,
PCE_TOTAL = 1,
PCE_COMPS = 2
} |
| | Define energy calculation enumeration.
More...
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| enum | ePBEparm_calcForce { PCF_NO = 0,
PCF_TOTAL = 1,
PCF_COMPS = 2
} |
| | Define force calculation enumeration.
More...
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Functions |
| VEXTERNC double | PBEparm_getIonCharge (PBEparm *thee, int iion) |
| | Get charge (e) of specified ion species.
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| VEXTERNC double | PBEparm_getIonConc (PBEparm *thee, int iion) |
| | Get concentration (M) of specified ion species.
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| VEXTERNC double | PBEparm_getIonRadius (PBEparm *thee, int iion) |
| | Get radius (A) of specified ion species.
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| VEXTERNC PBEparm * | PBEparm_ctor () |
| | Construct PBEparm object.
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| VEXTERNC int | PBEparm_ctor2 (PBEparm *thee) |
| | FORTRAN stub to construct PBEparm object.
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| VEXTERNC void | PBEparm_dtor (PBEparm **thee) |
| | Object destructor.
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| VEXTERNC void | PBEparm_dtor2 (PBEparm *thee) |
| | FORTRAN stub for object destructor.
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| VEXTERNC int | PBEparm_check (PBEparm *thee) |
| | Consistency check for parameter values stored in object.
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| VEXTERNC void | PBEparm_copy (PBEparm *thee, PBEparm *parm) |
| | Copy PBEparm object into thee.
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| VEXTERNC int | PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| | Parse a keyword from an input file.
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Parameter structure for PBE variables independent of solver.