APBS 3.0.0
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Class for parsing for fixed format input files. More...
Files | |
file | nosh.c |
Class NOsh methods. | |
file | nosh.h |
Contains declarations for class NOsh. | |
Data Structures | |
struct | sNOsh_calc |
Calculation class for use when parsing fixed format input files. More... | |
struct | sNOsh |
Class for parsing fixed format input files. More... | |
Macros | |
#define | NOSH_MAXMOL 20 |
Maximum number of molecules in a run. | |
#define | NOSH_MAXCALC 20 |
Maximum number of calculations in a run. | |
#define | NOSH_MAXPRINT 20 |
Maximum number of PRINT statements in a run. | |
#define | NOSH_MAXPOP 20 |
Maximum number of operations in a PRINT statement. | |
Typedefs | |
typedef enum eNOsh_MolFormat | NOsh_MolFormat |
Declare NOsh_MolFormat type. | |
typedef enum eNOsh_CalcType | NOsh_CalcType |
Declare NOsh_CalcType type. | |
typedef enum eNOsh_ParmFormat | NOsh_ParmFormat |
Declare NOsh_ParmFormat type. | |
typedef enum eNOsh_PrintType | NOsh_PrintType |
Declare NOsh_PrintType type. | |
typedef struct sNOsh | NOsh |
Declaration of the NOsh class as the NOsh structure. | |
typedef struct sNOsh_calc | NOsh_calc |
Declaration of the NOsh_calc class as the NOsh_calc structure. | |
Enumerations | |
enum | eNOsh_MolFormat { NMF_PQR =0 , NMF_PDB =1 , NMF_XML =2 } |
Molecule file format types. More... | |
enum | eNOsh_CalcType { NCT_MG =0 , NCT_FEM =1 , NCT_APOL =2 , NCT_BEM =3 , NCT_GEOFLOW =4 , NCT_PBAM =5 , NCT_PBSAM =6 } |
NOsh calculation types. More... | |
enum | eNOsh_ParmFormat { NPF_FLAT =0 , NPF_XML =1 } |
Parameter file format types. More... | |
enum | eNOsh_PrintType { NPT_ENERGY =0 , NPT_FORCE =1 , NPT_ELECENERGY , NPT_ELECFORCE , NPT_APOLENERGY , NPT_APOLFORCE } |
NOsh print types. More... | |
Functions | |
VEXTERNC char * | NOsh_getMolpath (NOsh *thee, int imol) |
Returns path to specified molecule. | |
VEXTERNC char * | NOsh_getDielXpath (NOsh *thee, int imap) |
Returns path to specified x-shifted dielectric map. | |
VEXTERNC char * | NOsh_getDielYpath (NOsh *thee, int imap) |
Returns path to specified y-shifted dielectric map. | |
VEXTERNC char * | NOsh_getDielZpath (NOsh *thee, int imap) |
Returns path to specified z-shifted dielectric map. | |
VEXTERNC char * | NOsh_getKappapath (NOsh *thee, int imap) |
Returns path to specified kappa map. | |
VEXTERNC char * | NOsh_getPotpath (NOsh *thee, int imap) |
Returns path to specified potential map. | |
VEXTERNC char * | NOsh_getChargepath (NOsh *thee, int imap) |
Returns path to specified charge distribution map. | |
VEXTERNC NOsh_calc * | NOsh_getCalc (NOsh *thee, int icalc) |
Returns specified calculation object. | |
VEXTERNC int | NOsh_getDielfmt (NOsh *thee, int imap) |
Returns format of specified dielectric map. | |
VEXTERNC int | NOsh_getKappafmt (NOsh *thee, int imap) |
Returns format of specified kappa map. | |
VEXTERNC int | NOsh_getPotfmt (NOsh *thee, int imap) |
Returns format of specified potential map. | |
VEXTERNC int | NOsh_getChargefmt (NOsh *thee, int imap) |
Returns format of specified charge map. | |
VEXTERNC NOsh_PrintType | NOsh_printWhat (NOsh *thee, int iprint) |
Return an integer ID of the observable to print (. | |
VEXTERNC char * | NOsh_elecname (NOsh *thee, int ielec) |
Return an integer mapping of an ELEC statement to a calculation ID (. | |
VEXTERNC int | NOsh_elec2calc (NOsh *thee, int icalc) |
Return the name of an elec statement. | |
VEXTERNC int | NOsh_apol2calc (NOsh *thee, int icalc) |
Return the name of an apol statement. | |
VEXTERNC int | NOsh_printNarg (NOsh *thee, int iprint) |
Return number of arguments to PRINT statement (. | |
VEXTERNC int | NOsh_printOp (NOsh *thee, int iprint, int iarg) |
Return integer ID for specified operation (. | |
VEXTERNC int | NOsh_printCalc (NOsh *thee, int iprint, int iarg) |
Return calculation ID for specified PRINT statement (. | |
VEXTERNC NOsh * | NOsh_ctor (int rank, int size) |
Construct NOsh. | |
VEXTERNC NOsh_calc * | NOsh_calc_ctor (NOsh_CalcType calcType) |
Construct NOsh_calc. | |
VEXTERNC int | NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source) |
Copy NOsh_calc object into thee. | |
VEXTERNC void | NOsh_calc_dtor (NOsh_calc **thee) |
Object destructor. | |
VEXTERNC int | NOsh_ctor2 (NOsh *thee, int rank, int size) |
FORTRAN stub to construct NOsh. | |
VEXTERNC void | NOsh_dtor (NOsh **thee) |
Object destructor. | |
VEXTERNC void | NOsh_dtor2 (NOsh *thee) |
FORTRAN stub for object destructor. | |
VEXTERNC int | NOsh_parseInput (NOsh *thee, Vio *sock) |
Parse an input file from a socket. | |
VEXTERNC int | NOsh_parseInputFile (NOsh *thee, char *filename) |
Parse an input file only from a file. | |
VEXTERNC int | NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of electrostatics calculations. | |
VEXTERNC int | NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of non-polar calculations. | |
Class for parsing for fixed format input files.
#define NOSH_MAXCALC 20 |
#define NOSH_MAXPOP 20 |
#define NOSH_MAXPRINT 20 |
typedef struct sNOsh_calc NOsh_calc |
typedef enum eNOsh_CalcType NOsh_CalcType |
typedef enum eNOsh_MolFormat NOsh_MolFormat |
typedef enum eNOsh_ParmFormat NOsh_ParmFormat |
typedef enum eNOsh_PrintType NOsh_PrintType |
enum eNOsh_CalcType |
enum eNOsh_MolFormat |
enum eNOsh_ParmFormat |
enum eNOsh_PrintType |
VEXTERNC int NOsh_apol2calc | ( | NOsh * | thee, |
int | icalc ) |
VEXTERNC NOsh_calc * NOsh_calc_ctor | ( | NOsh_CalcType | calcType | ) |
VEXTERNC void NOsh_calc_dtor | ( | NOsh_calc ** | thee | ) |
VEXTERNC NOsh * NOsh_ctor | ( | int | rank, |
int | size ) |
VEXTERNC int NOsh_ctor2 | ( | NOsh * | thee, |
int | rank, | ||
int | size ) |
VEXTERNC void NOsh_dtor | ( | NOsh ** | thee | ) |
VEXTERNC void NOsh_dtor2 | ( | NOsh * | thee | ) |
VEXTERNC int NOsh_elec2calc | ( | NOsh * | thee, |
int | icalc ) |
VEXTERNC char * NOsh_elecname | ( | NOsh * | thee, |
int | ielec ) |
VEXTERNC int NOsh_getChargefmt | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getChargepath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC int NOsh_getDielfmt | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getDielXpath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getDielYpath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getDielZpath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC int NOsh_getKappafmt | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getKappapath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getMolpath | ( | NOsh * | thee, |
int | imol ) |
VEXTERNC int NOsh_getPotfmt | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC char * NOsh_getPotpath | ( | NOsh * | thee, |
int | imap ) |
VEXTERNC int NOsh_parseInput | ( | NOsh * | thee, |
Vio * | sock ) |
VEXTERNC int NOsh_parseInputFile | ( | NOsh * | thee, |
char * | filename ) |
VEXTERNC int NOsh_printCalc | ( | NOsh * | thee, |
int | iprint, | ||
int | iarg ) |
VEXTERNC int NOsh_printNarg | ( | NOsh * | thee, |
int | iprint ) |
VEXTERNC int NOsh_printOp | ( | NOsh * | thee, |
int | iprint, | ||
int | iarg ) |
VEXTERNC NOsh_PrintType NOsh_printWhat | ( | NOsh * | thee, |
int | iprint ) |
Setup the series of non-polar calculations.
thee | Pointer to NOsh object |
alist | Array of pointers to Valist objects (molecules used to center mesh); |
thee | NOsh object |
alist | Atom list for calculation |
Setup the series of electrostatics calculations.
thee | Pointer to NOsh object |
alist | Array of pointers to Valist objects (molecules used to center mesh); |
thee | NOsh object |
alist | Atom list for calculation |