parm.h

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#ifndef PARM_H
#define PARM_H

#include <stdio.h>
 
//#define DOUBLE

#ifdef DOUBLE
#define _REAL           double
#else
#define _REAL           float
#endif


typedef struct parm {
        char    ititl[81];
        int     IfBox, Nmxrs, IfCap,
                 Natom,  Ntypes,  Nbonh,  Mbona,  Ntheth,  Mtheta, 
                 Nphih,  Mphia,  Nhparm, Nparm, Nnb, Nres,
                 Nbona,  Ntheta,  Nphia,  Numbnd,  Numang,  Nptra,
                 Natyp,  Nphb, Nat3, Ntype2d, Nttyp, Nspm, Iptres, Nspsol,
                 Ipatm, Natcap;
        char    *AtomNames, *ResNames, *AtomSym, *AtomTree;
        _REAL   *Charges, *Masses, *Rk, *Req, *Tk, *Teq, *Pk, *Pn, *Phase,
                 *Solty, *Cn1, *Cn2, *HB12, *HB6;
        _REAL   Box[3], Cutcap, Xcap, Ycap, Zcap;
        int     *Iac, *Iblo, *Cno, *Ipres, *ExclAt, *TreeJoin, 
                *AtomRes, *BondHAt1, *BondHAt2, *BondHNum, *BondAt1, *BondAt2, 
                *BondNum, *AngleHAt1, *AngleHAt2, *AngleHAt3, *AngleHNum, 
                *AngleAt1, *AngleAt2, *AngleAt3, *AngleNum, *DihHAt1, 
                *DihHAt2, *DihHAt3, *DihHAt4, *DihHNum, *DihAt1, *DihAt2, 
                *DihAt3, *DihAt4, *DihNum, *Boundary;
        int     popn;   // A flag for whether the file is compressed or not
        int     data_read;      // A flag to note whether the arrays are filled

        parm();
        ~parm();
        FILE  *genopen (const char *name);
        void  genclose (FILE *);
        char  *get (int);
        void  preadln (FILE *, const char *, char *);
        int  readparm (char *);
        int  firstwat();
        int  read_fortran_12I6 (FILE *, int *, int);  // Read FORTRAN 12I6 format data
        int  moveto (FILE *, char *);  // Move to a section (AMBER 7)
} Ambertoppar;
#endif

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