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"

#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  
};

typedef enum eNOsh_MolFormat NOsh_MolFormat;

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

typedef enum eNOsh_CalcType NOsh_CalcType;

enum eNOsh_ParmFormat {
    NPF_FLAT=0  
};

typedef enum eNOsh_ParmFormat NOsh_ParmFormat;

enum eNOsh_PrintType {
    NPT_ENERGY=0, 
    NPT_FORCE=1 
};

typedef enum eNOsh_PrintType NOsh_PrintType;

struct sNOsh_calc {

    MGparm *mgparm;         
    FEMparm *femparm;       
    PBEparm *pbeparm;       
    NOsh_CalcType calctype; 
};

typedef struct sNOsh_calc NOsh_calc;

struct sNOsh {

    NOsh_calc calc[NOSH_MAXCALC];        
    int ncalc;                           
    int nelec;                           
    int ispara;                          
    int proc_rank;                       
    int proc_size;                       
    int bogus;                           
    int elec2calc[NOSH_MAXCALC];         
    int nmol;  
    char molpath[NOSH_MAXMOL][VMAX_ARGLEN];   
    NOsh_MolFormat molfmt[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 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]; 
};

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_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);

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

void  NOsh_dtor(NOsh **thee);

void  NOsh_dtor2(NOsh *thee);

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

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

int NOsh_setupMGMANUAL(NOsh *thee, MGparm *mgparm, PBEparm *pbeparm);

int NOsh_setupMGAUTO(NOsh *thee, MGparm *mgparm, PBEparm *pbeparm);

int NOsh_setupMGPARA(NOsh *thee, MGparm *mgparm, PBEparm *pbeparm);


#endif 

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