Data Structures |
| struct | sNOsh_calc |
| | Calculation class for use when parsing fixed format input files. More...
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| struct | sNOsh |
| | Class for parsing fixed format input files. More...
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Files |
| file | nosh.h |
| | Contains declarations for class NOsh.
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| file | nosh.c |
| | Class NOsh methods.
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Defines |
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#define | NOSH_MAXMOL 20 |
| | Maximum number of molecules in a run.
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#define | NOSH_MAXCALC 20 |
| | Maximum number of calculations in a run.
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#define | NOSH_MAXPRINT 20 |
| | Maximum number of PRINT statements in a run.
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#define | NOSH_MAXPOP 20 |
| | Maximum number of operations in a PRINT statement.
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Typedefs |
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typedef enum eNOsh_MolFormat | NOsh_MolFormat |
| | Declare NOsh_MolFormat type.
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typedef enum eNOsh_CalcType | NOsh_CalcType |
| | Declare NOsh_CalcType type.
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typedef enum eNOsh_ParmFormat | NOsh_ParmFormat |
| | Declare NOsh_ParmFormat type.
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typedef enum eNOsh_PrintType | NOsh_PrintType |
| | Declare NOsh_PrintType type.
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typedef struct sNOsh | NOsh |
| | Declaration of the NOsh class as the NOsh structure.
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typedef struct sNOsh_calc | NOsh_calc |
| | Declaration of the NOsh_calc class as the NOsh_calc structure.
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Enumerations |
| enum | eNOsh_MolFormat { NMF_PQR = 0,
NMF_PDB = 1,
NMF_XML = 2
} |
| | Molecule file format types.
More...
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| enum | eNOsh_CalcType { NCT_MG = 0,
NCT_FEM = 1,
NCT_APOL = 2
} |
| | NOsh calculation types.
More...
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| enum | eNOsh_ParmFormat { NPF_FLAT = 0,
NPF_XML = 1
} |
| | Parameter file format types.
More...
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| enum | eNOsh_PrintType {
NPT_ENERGY = 0,
NPT_FORCE = 1,
NPT_ELECENERGY,
NPT_ELECFORCE,
NPT_APOLENERGY,
NPT_APOLFORCE
} |
| | NOsh print types.
More...
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Functions |
| VEXTERNC char * | NOsh_getMolpath (NOsh *thee, int imol) |
| | Returns path to specified molecule.
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| VEXTERNC char * | NOsh_getDielXpath (NOsh *thee, int imap) |
| | Returns path to specified x-shifted dielectric map.
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| VEXTERNC char * | NOsh_getDielYpath (NOsh *thee, int imap) |
| | Returns path to specified y-shifted dielectric map.
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| VEXTERNC char * | NOsh_getDielZpath (NOsh *thee, int imap) |
| | Returns path to specified z-shifted dielectric map.
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| VEXTERNC char * | NOsh_getKappapath (NOsh *thee, int imap) |
| | Returns path to specified kappa map.
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| VEXTERNC char * | NOsh_getPotpath (NOsh *thee, int imap) |
| | Returns path to specified potential map.
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| VEXTERNC char * | NOsh_getChargepath (NOsh *thee, int imap) |
| | Returns path to specified charge distribution map.
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| VEXTERNC NOsh_calc * | NOsh_getCalc (NOsh *thee, int icalc) |
| | Returns specified calculation object.
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| VEXTERNC int | NOsh_getDielfmt (NOsh *thee, int imap) |
| | Returns format of specified dielectric map.
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| VEXTERNC int | NOsh_getKappafmt (NOsh *thee, int imap) |
| | Returns format of specified kappa map.
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| VEXTERNC int | NOsh_getPotfmt (NOsh *thee, int imap) |
| | Returns format of specified potential map.
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| VEXTERNC int | NOsh_getChargefmt (NOsh *thee, int imap) |
| | Returns format of specified charge map.
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| VEXTERNC NOsh_PrintType | NOsh_printWhat (NOsh *thee, int iprint) |
| | Return an integer ID of the observable to print (.
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| VEXTERNC char * | NOsh_elecname (NOsh *thee, int ielec) |
| | Return an integer mapping of an ELEC statement to a calculation ID (.
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| VEXTERNC int | NOsh_elec2calc (NOsh *thee, int icalc) |
| | Return the name of an elec statement.
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| VEXTERNC int | NOsh_apol2calc (NOsh *thee, int icalc) |
| | Return the name of an apol statement.
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| VEXTERNC int | NOsh_printNarg (NOsh *thee, int iprint) |
| | Return number of arguments to PRINT statement (.
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| VEXTERNC int | NOsh_printOp (NOsh *thee, int iprint, int iarg) |
| | Return integer ID for specified operation (.
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| VEXTERNC int | NOsh_printCalc (NOsh *thee, int iprint, int iarg) |
| | Return calculation ID for specified PRINT statement (.
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| VEXTERNC NOsh * | NOsh_ctor (int rank, int size) |
| | Construct NOsh.
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| VEXTERNC NOsh_calc * | NOsh_calc_ctor (NOsh_CalcType calcType) |
| | Construct NOsh_calc.
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| VEXTERNC int | NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source) |
| | Copy NOsh_calc object into thee.
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| VEXTERNC void | NOsh_calc_dtor (NOsh_calc **thee) |
| | Object destructor.
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| VEXTERNC int | NOsh_ctor2 (NOsh *thee, int rank, int size) |
| | FORTRAN stub to construct NOsh.
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| VEXTERNC void | NOsh_dtor (NOsh **thee) |
| | Object destructor.
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| VEXTERNC void | NOsh_dtor2 (NOsh *thee) |
| | FORTRAN stub for object destructor.
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| VEXTERNC int | NOsh_parseInput (NOsh *thee, Vio *sock) |
| | Parse an input file from a socket.
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| VEXTERNC int | NOsh_parseInputFile (NOsh *thee, char *filename) |
| | Parse an input file only from a file.
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| VEXTERNC int | NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
| | Setup the series of electrostatics calculations.
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| VEXTERNC int | NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
| | Setup the series of non-polar calculations.
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Class for parsing for fixed format input files.