67#include "maloc/maloc.h"
73#include "generic/apolparm.h"
76#include "generic/bemparm.h"
87#define NOSH_MAXCALC 20
91#define NOSH_MAXPRINT 20
282#if !defined(VINLINE_NOSH)
393# define NOsh_getMolpath(thee, imol) ((thee)->molpath[(imol)])
394# define NOsh_getDielXpath(thee, imol) ((thee)->dielXpath[(imol)])
395# define NOsh_getDielYpath(thee, imol) ((thee)->dielYpath[(imol)])
396# define NOsh_getDielZpath(thee, imol) ((thee)->dielZpath[(imol)])
397# define NOsh_getKappapath(thee, imol) ((thee)->kappapath[(imol)])
398# define NOsh_getPotpath(thee, imol) ((thee)->potpath[(imol)])
399# define NOsh_getChargepath(thee, imol) ((thee)->chargepath[(imol)])
400# define NOsh_getCalc(thee, icalc) ((thee)->calc[(icalc)])
401# define NOsh_getDielfmt(thee, imap) ((thee)->dielfmt[(imap)])
402# define NOsh_getKappafmt(thee, imap) ((thee)->kappafmt[(imap)])
403# define NOsh_getPotfmt(thee, imap) ((thee)->potfmt[(imap)])
404# define NOsh_getChargefmt(thee, imap) ((thee)->chargefmt[(imap)])
Contains declarations for class APOLparm.
Contains declarations for class GEOFLOWparm.
struct sAPOLparm APOLparm
Declaration of the APOLparm class as the APOLparm structure.
struct sBEMparm BEMparm
Parameter structure for BEM-specific variables from input files.
struct sFEMparm FEMparm
Declaration of the FEMparm class as the FEMparm structure.
struct sGEOFLOWparm GEOFLOWparm
Parameter structure for GEOFLOW-specific variables from input files.
struct sMGparm MGparm
Declaration of the MGparm class as the MGparm structure.
VEXTERNC char * NOsh_getDielZpath(NOsh *thee, int imap)
Returns path to specified z-shifted dielectric map.
#define NOSH_MAXCALC
Maximum number of calculations in a run.
enum eNOsh_MolFormat NOsh_MolFormat
Declare NOsh_MolFormat type.
VEXTERNC void NOsh_dtor(NOsh **thee)
Object destructor.
#define NOSH_MAXMOL
Maximum number of molecules in a run.
VEXTERNC int NOsh_calc_copy(NOsh_calc *thee, NOsh_calc *source)
Copy NOsh_calc object into thee.
VEXTERNC NOsh_calc * NOsh_getCalc(NOsh *thee, int icalc)
Returns specified calculation object.
struct sNOsh NOsh
Declaration of the NOsh class as the NOsh structure.
VEXTERNC void NOsh_dtor2(NOsh *thee)
FORTRAN stub for object destructor.
#define NOSH_MAXPRINT
Maximum number of PRINT statements in a run.
VEXTERNC int NOsh_elec2calc(NOsh *thee, int icalc)
Return the name of an elec statement.
eNOsh_MolFormat
Molecule file format types.
VEXTERNC char * NOsh_getPotpath(NOsh *thee, int imap)
Returns path to specified potential map.
VEXTERNC int NOsh_setupElecCalc(NOsh *thee, Valist *alist[NOSH_MAXMOL])
Setup the series of electrostatics calculations.
VEXTERNC int NOsh_printOp(NOsh *thee, int iprint, int iarg)
Return integer ID for specified operation (.
VEXTERNC char * NOsh_getDielXpath(NOsh *thee, int imap)
Returns path to specified x-shifted dielectric map.
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 char * NOsh_getDielYpath(NOsh *thee, int imap)
Returns path to specified y-shifted dielectric map.
VEXTERNC void NOsh_calc_dtor(NOsh_calc **thee)
Object destructor.
VEXTERNC char * NOsh_elecname(NOsh *thee, int ielec)
Return an integer mapping of an ELEC statement to a calculation ID (.
VEXTERNC int NOsh_getChargefmt(NOsh *thee, int imap)
Returns format of specified charge map.
VEXTERNC int NOsh_getKappafmt(NOsh *thee, int imap)
Returns format of specified kappa map.
VEXTERNC int NOsh_getDielfmt(NOsh *thee, int imap)
Returns format of specified dielectric map.
VEXTERNC NOsh_PrintType NOsh_printWhat(NOsh *thee, int iprint)
Return an integer ID of the observable to print (.
VEXTERNC int NOsh_apol2calc(NOsh *thee, int icalc)
Return the name of an apol statement.
#define NOSH_MAXPOP
Maximum number of operations in a PRINT statement.
VEXTERNC int NOsh_getPotfmt(NOsh *thee, int imap)
Returns format of specified potential map.
struct sNOsh_calc NOsh_calc
Declaration of the NOsh_calc class as the NOsh_calc structure.
enum eNOsh_PrintType NOsh_PrintType
Declare NOsh_PrintType type.
VEXTERNC char * NOsh_getKappapath(NOsh *thee, int imap)
Returns path to specified kappa map.
VEXTERNC int NOsh_printCalc(NOsh *thee, int iprint, int iarg)
Return calculation ID for specified PRINT statement (.
eNOsh_CalcType
NOsh calculation types.
VEXTERNC NOsh * NOsh_ctor(int rank, int size)
Construct NOsh.
VEXTERNC NOsh_calc * NOsh_calc_ctor(NOsh_CalcType calcType)
Construct NOsh_calc.
VEXTERNC char * NOsh_getMolpath(NOsh *thee, int imol)
Returns path to specified molecule.
eNOsh_ParmFormat
Parameter file format types.
VEXTERNC int NOsh_ctor2(NOsh *thee, int rank, int size)
FORTRAN stub to construct NOsh.
VEXTERNC int NOsh_printNarg(NOsh *thee, int iprint)
Return number of arguments to PRINT statement (.
enum eNOsh_CalcType NOsh_CalcType
Declare NOsh_CalcType type.
VEXTERNC char * NOsh_getChargepath(NOsh *thee, int imap)
Returns path to specified charge distribution map.
VEXTERNC int NOsh_setupApolCalc(NOsh *thee, Valist *alist[NOSH_MAXMOL])
Setup the series of non-polar calculations.
enum eNOsh_ParmFormat NOsh_ParmFormat
Declare NOsh_ParmFormat type.
eNOsh_PrintType
NOsh print types.
struct sPBAMparm PBAMparm
Parameter structure for PBAM-specific variables from input files.
struct sPBEparm PBEparm
Declaration of the PBEparm class as the PBEparm structure.
struct sPBSAMparm PBSAMparm
Parameter structure for PBSAM-specific variables from input files.
struct sValist Valist
Declaration of the Valist class as the Valist structure.
enum eVdata_Format Vdata_Format
Declaration of the Vdata_Format type as the Vdata_Format enum.
Contains declarations for class MGparm.
Contains declarations for class PBAMparm.
Contains declarations for class PBEparm.
Contains declarations for class PBSAMparm.
Calculation class for use when parsing fixed format input files.
GEOFLOWparm * geoflowparm
Class for parsing fixed format input files.
char apolname[NOSH_MAXCALC][VMAX_ARGLEN]
char chargepath[NOSH_MAXMOL][VMAX_ARGLEN]
Valist * alist[NOSH_MAXMOL]
char elecname[NOSH_MAXCALC][VMAX_ARGLEN]
char dielZpath[NOSH_MAXMOL][VMAX_ARGLEN]
NOsh_calc * elec[NOSH_MAXCALC]
Vdata_Format meshfmt[NOSH_MAXMOL]
NOsh_calc * apol[NOSH_MAXCALC]
char kappapath[NOSH_MAXMOL][VMAX_ARGLEN]
char dielXpath[NOSH_MAXMOL][VMAX_ARGLEN]
int printnarg[NOSH_MAXPRINT]
NOsh_calc * calc[NOSH_MAXCALC]
char meshpath[NOSH_MAXMOL][VMAX_ARGLEN]
char potpath[NOSH_MAXMOL][VMAX_ARGLEN]
Vdata_Format potfmt[NOSH_MAXMOL]
int printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]
char molpath[NOSH_MAXMOL][VMAX_ARGLEN]
Vdata_Format kappafmt[NOSH_MAXMOL]
NOsh_MolFormat molfmt[NOSH_MAXMOL]
char parmpath[VMAX_ARGLEN]
int apol2calc[NOSH_MAXCALC]
Vdata_Format chargefmt[NOSH_MAXMOL]
NOsh_PrintType printwhat[NOSH_MAXPRINT]
int elec2calc[NOSH_MAXCALC]
Vdata_Format dielfmt[NOSH_MAXMOL]
char dielYpath[NOSH_MAXMOL][VMAX_ARGLEN]
int printop[NOSH_MAXPRINT][NOSH_MAXPOP]
Contains declarations for class Valist.
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.