nosh.h

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#ifndef _NOSH_H_
#define _NOSH_H_

/* Generic headers */
#include "maloc/maloc.h"
#include "apbs/vhal.h"

/* Headers specific to this file */
#include "apbs/pbeparm.h"
#include "apbs/mgparm.h"
#include "apbs/femparm.h"
#include "apbs/apolparm.h"
#include "apbs/valist.h"

#define NOSH_MAXMOL 20

#define NOSH_MAXCALC 20

#define NOSH_MAXPRINT 20

#define NOSH_MAXPOP 20

enum eNOsh_MolFormat {
    NMF_PQR=0,  
    NMF_PDB=1,  
    NMF_XML=2   
};

typedef enum eNOsh_MolFormat NOsh_MolFormat;

enum eNOsh_CalcType {
    NCT_MG=0,  
    NCT_FEM=1, 
        NCT_APOL=2 
};

typedef enum eNOsh_CalcType NOsh_CalcType;

enum eNOsh_ParmFormat {
    NPF_FLAT=0,  
    NPF_XML=1    
};

typedef enum eNOsh_ParmFormat NOsh_ParmFormat;

enum eNOsh_PrintType {
    NPT_ENERGY=0, 
    NPT_FORCE=1, 
        NPT_ELECENERGY, 
    NPT_ELECFORCE, 
        NPT_APOLENERGY, 
    NPT_APOLFORCE 
};

typedef enum eNOsh_PrintType NOsh_PrintType;

struct sNOsh_calc {
        MGparm *mgparm;         
        FEMparm *femparm;       
        PBEparm *pbeparm;       
        APOLparm *apolparm;             
        NOsh_CalcType calctype; 
};

typedef struct sNOsh_calc NOsh_calc;

struct sNOsh {
        
        NOsh_calc *calc[NOSH_MAXCALC];  
    int ncalc;  
        NOsh_calc *elec[NOSH_MAXCALC];  
    int nelec;  
        NOsh_calc *apol[NOSH_MAXCALC];  
    int napol;  
    int ispara;  
    int proc_rank;  
    int proc_size;  
    int bogus;  
    int elec2calc[NOSH_MAXCALC];  
        int apol2calc[NOSH_MAXCALC];  
    int nmol;  
    char molpath[NOSH_MAXMOL][VMAX_ARGLEN];   
    NOsh_MolFormat molfmt[NOSH_MAXMOL];  
        Valist *alist[NOSH_MAXMOL];  
    int gotparm;  
    char parmpath[VMAX_ARGLEN];   
    NOsh_ParmFormat parmfmt;  
    int ndiel;  
    char dielXpath[NOSH_MAXMOL][VMAX_ARGLEN];  
    char dielYpath[NOSH_MAXMOL][VMAX_ARGLEN];  
    char dielZpath[NOSH_MAXMOL][VMAX_ARGLEN];  
    Vdata_Format dielfmt[NOSH_MAXMOL];  
    int nkappa;  
    char kappapath[NOSH_MAXMOL][VMAX_ARGLEN]; 
    Vdata_Format kappafmt[NOSH_MAXMOL];  
    int ncharge;  
    char chargepath[NOSH_MAXMOL][VMAX_ARGLEN];   
    Vdata_Format chargefmt[NOSH_MAXMOL];  
        int nmesh;  
        char meshpath[NOSH_MAXMOL][VMAX_ARGLEN];   
    Vdata_Format meshfmt[NOSH_MAXMOL];  
    int nprint;  
    NOsh_PrintType printwhat[NOSH_MAXPRINT];  
    int printnarg[NOSH_MAXPRINT];  
    int printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]; 
    int printop[NOSH_MAXPRINT][NOSH_MAXPOP];  
    int parsed;  
    char elecname[NOSH_MAXCALC][VMAX_ARGLEN]; 
        char apolname[NOSH_MAXCALC][VMAX_ARGLEN]; 
};

typedef struct sNOsh NOsh;

/* ///////////////////////////////////////////////////////////////////////////
   // Class NOsh: Inlineable methods (mcsh.c)
#if !defined(VINLINE_NOSH)
char* NOsh_getMolpath(NOsh *thee, int imol);

char* NOsh_getDielXpath(NOsh *thee, int imap);

char* NOsh_getDielYpath(NOsh *thee, int imap);

char* NOsh_getDielZpath(NOsh *thee, int imap);

char* NOsh_getKappapath(NOsh *thee, int imap);

char* NOsh_getChargepath(NOsh *thee, int imap);

NOsh_calc* NOsh_getCalc(NOsh *thee, int icalc);

int NOsh_getDielfmt(NOsh *thee, int imap);

int NOsh_getKappafmt(NOsh *thee, int imap);

int NOsh_getChargefmt(NOsh *thee, int imap);

#else

#   define NOsh_getMolpath(thee, imol) ((thee)->molpath[(imol)])
#   define NOsh_getDielXpath(thee, imol) ((thee)->dielXpath[(imol)])
#   define NOsh_getDielYpath(thee, imol) ((thee)->dielYpath[(imol)])
#   define NOsh_getDielZpath(thee, imol) ((thee)->dielZpath[(imol)])
#   define NOsh_getKappapath(thee, imol) ((thee)->kappapath[(imol)])
#   define NOsh_getChargepath(thee, imol) ((thee)->chargepath[(imol)])
#   define NOsh_getCalc(thee, icalc) ((thee)->calc[(icalc)])
#   define NOsh_getDielfmt(thee, imap) ((thee)->dielfmt[(imap)])
#   define NOsh_getKappafmt(thee, imap) ((thee)->kappafmt[(imap)])
#   define NOsh_getChargefmt(thee, imap) ((thee)->chargefmt[(imap)])

#endif


/* ///////////////////////////////////////////////////////////////////////////
   // Class NOsh: Non-inlineable methods (mcsh.c)

NOsh_PrintType NOsh_printWhat(NOsh *thee, int iprint);

char* NOsh_elecname(NOsh *thee, int ielec);

int NOsh_elec2calc(NOsh *thee, int icalc);

int NOsh_apol2calc(NOsh *thee, int icalc);

int NOsh_printNarg(NOsh *thee, int iprint);

int NOsh_printOp(NOsh *thee, int iprint, int iarg);

int NOsh_printCalc(NOsh *thee, int iprint, int iarg);

NOsh* NOsh_ctor(int rank, int size);

NOsh_calc* NOsh_calc_ctor(
                                                          NOsh_CalcType calcType
                                                          );

int NOsh_calc_copy(
                                                        NOsh_calc *thee,
                                                        NOsh_calc *source
                                                        );

void  NOsh_calc_dtor(NOsh_calc **thee);

int   NOsh_ctor2(NOsh *thee, int rank, int size);

void  NOsh_dtor(NOsh **thee);

void  NOsh_dtor2(NOsh *thee);

int   NOsh_parseInput(NOsh *thee, Vio *sock);

int   NOsh_parseInputFile(NOsh *thee, char *filename);

int NOsh_setupElecCalc(
                                                        NOsh *thee, 
                                                        Valist *alist[NOSH_MAXMOL] 
                                                        );

int NOsh_setupApolCalc(
                                                                NOsh *thee, 
                                                                Valist *alist[NOSH_MAXMOL] 
                                                                );

#endif 

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