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)
290VEXTERNC char* NOsh_getMolpath(NOsh *thee, int imol);
299VEXTERNC char* NOsh_getDielXpath(NOsh *thee, int imap);
308VEXTERNC char* NOsh_getDielYpath(NOsh *thee, int imap);
317VEXTERNC char* NOsh_getDielZpath(NOsh *thee, int imap);
326VEXTERNC char* NOsh_getKappapath(NOsh *thee, int imap);
335VEXTERNC char* NOsh_getPotpath(NOsh *thee, int imap);
344VEXTERNC char* NOsh_getChargepath(NOsh *thee, int imap);
353VEXTERNC NOsh_calc* NOsh_getCalc(NOsh *thee, int icalc);
362VEXTERNC int NOsh_getDielfmt(NOsh *thee, int imap);
371VEXTERNC int NOsh_getKappafmt(NOsh *thee, int imap);
380VEXTERNC int NOsh_getPotfmt(NOsh *thee, int imap);
389VEXTERNC int NOsh_getChargefmt(NOsh *thee, int imap);
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)])
409/* ///////////////////////////////////////////////////////////////////////////
410 // Class NOsh: Non-inlineable methods (mcsh.c)
420VEXTERNC NOsh_PrintType NOsh_printWhat(NOsh *thee, int iprint);
431VEXTERNC char* NOsh_elecname(NOsh *thee, int ielec);
440VEXTERNC int NOsh_elec2calc(NOsh *thee, int icalc);
449VEXTERNC int NOsh_apol2calc(NOsh *thee, int icalc);
458VEXTERNC int NOsh_printNarg(NOsh *thee, int iprint);
468VEXTERNC int NOsh_printOp(NOsh *thee, int iprint, int iarg);
480VEXTERNC int NOsh_printCalc(NOsh *thee, int iprint, int iarg);
491VEXTERNC NOsh* NOsh_ctor(int rank, int size);
499VEXTERNC NOsh_calc* NOsh_calc_ctor(
500 NOsh_CalcType calcType
509VEXTERNC int NOsh_calc_copy(
519VEXTERNC void NOsh_calc_dtor(NOsh_calc **thee);
531VEXTERNC int NOsh_ctor2(NOsh *thee, int rank, int size);
538VEXTERNC void NOsh_dtor(NOsh **thee);
545VEXTERNC void NOsh_dtor2(NOsh *thee);
555VEXTERNC int NOsh_parseInput(NOsh *thee, Vio *sock);
566VEXTERNC int NOsh_parseInputFile(NOsh *thee, char *filename);
577VEXTERNC int NOsh_setupElecCalc(
578 NOsh *thee, /**< NOsh object */
Contains declarations for class APOLparm.
Contains declarations for class GEOFLOWparm.
#define NOSH_MAXCALC
Maximum number of calculations in a run.
enum eNOsh_MolFormat NOsh_MolFormat
Declare NOsh_MolFormat type.
#define NOSH_MAXMOL
Maximum number of molecules in a run.
#define NOSH_MAXPRINT
Maximum number of PRINT statements in a run.
eNOsh_MolFormat
Molecule file format types.
#define NOSH_MAXPOP
Maximum number of operations in a PRINT statement.
enum eNOsh_PrintType NOsh_PrintType
Declare NOsh_PrintType type.
eNOsh_CalcType
NOsh calculation types.
eNOsh_ParmFormat
Parameter file format types.
enum eNOsh_CalcType NOsh_CalcType
Declare NOsh_CalcType type.
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.
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.
Parameter structure for APOL-specific variables from input files.
Parameter structure for BEM-specific variables from input files.
Parameter structure for FEM-specific variables from input files.
Parameter structure for GEOFLOW-specific variables from input files.
Parameter structure for MG-specific variables from input files.
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]
Parameter structure for PBAM-specific variables from input files.
Parameter structure for PBE variables from input files.
Parameter structure for PBSAM-specific variables from input files.
Container class for list of atom objects.
Contains declarations for class Valist.
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.