parm.h

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00001 #ifndef PARM_H
00002 #define PARM_H
00003 
00004 #include <stdio.h>
00005  
00006 //#define DOUBLE
00007 
00008 #ifdef DOUBLE
00009 #define _REAL           double
00010 #else
00011 #define _REAL           float
00012 #endif
00013 
00014 
00015 typedef struct parm {
00016         char    ititl[81];
00017         int     IfBox, Nmxrs, IfCap,
00018                  Natom,  Ntypes,  Nbonh,  Mbona,  Ntheth,  Mtheta, 
00019                  Nphih,  Mphia,  Nhparm, Nparm, Nnb, Nres,
00020                  Nbona,  Ntheta,  Nphia,  Numbnd,  Numang,  Nptra,
00021                  Natyp,  Nphb, Nat3, Ntype2d, Nttyp, Nspm, Iptres, Nspsol,
00022                  Ipatm, Natcap;
00023         char    *AtomNames, *ResNames, *AtomSym, *AtomTree;
00024         _REAL   *Charges, *Masses, *Rk, *Req, *Tk, *Teq, *Pk, *Pn, *Phase,
00025                  *Solty, *Cn1, *Cn2, *HB12, *HB6;
00026         _REAL   Box[3], Cutcap, Xcap, Ycap, Zcap;
00027         int     *Iac, *Iblo, *Cno, *Ipres, *ExclAt, *TreeJoin, 
00028                 *AtomRes, *BondHAt1, *BondHAt2, *BondHNum, *BondAt1, *BondAt2, 
00029                 *BondNum, *AngleHAt1, *AngleHAt2, *AngleHAt3, *AngleHNum, 
00030                 *AngleAt1, *AngleAt2, *AngleAt3, *AngleNum, *DihHAt1, 
00031                 *DihHAt2, *DihHAt3, *DihHAt4, *DihHNum, *DihAt1, *DihAt2, 
00032                 *DihAt3, *DihAt4, *DihNum, *Boundary;
00033         int     popn;   // A flag for whether the file is compressed or not
00034         int     data_read;      // A flag to note whether the arrays are filled
00035 
00036         parm();
00037         ~parm();
00038         FILE  *genopen (const char *name);
00039         void  genclose (FILE *);
00040         char  *get (int);
00041         void  preadln (FILE *, const char *, char *);
00042         int  readparm (char *);
00043         int  firstwat();
00044         int  read_fortran_12I6 (FILE *, int *, int);  // Read FORTRAN 12I6 format data
00045         int  moveto (FILE *, char *);  // Move to a section (AMBER 7)
00046 } Ambertoppar;
00047 #endif

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