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ReadPARM Class Reference

#include <ReadPARM.h>

List of all members.

Public Methods
	ReadPARM ()
	~ReadPARM (void)
FILE *	open_parm_file (const char *name)
void	close_parm_file (FILE *fileptr)
char *	get (int size)
int	preadln (FILE *file, char *string)
int	readparm (FILE *file)
void	get_parm_atom (int, char *, char *, char *, char *, int *, float *, float *)
void	get_parm_bond (int, int fromAtom[], int toAtom[])
void	get_hydrogen_bond (int, int fromAtom[], int toAtom[])
int	get_parm_natoms ()
int	get_parm_nbonds ()
int	get_parm_boxInfo ()
int	read_fortran_12I6 (FILE *fp, int *data, int count)
Public Attributes
int	popn
parmstruct *	prm

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Constructor & Destructor Documentation

ReadPARM::ReadPARM (    )  [inline]

Definition at line 83 of file ReadPARM.h. References popn.

ReadPARM::~ReadPARM (  void    )  [inline]

Definition at line 84 of file ReadPARM.h.

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Member Function Documentation

void ReadPARM::close_parm_file (  FILE *    fileptr )

Definition at line 213 of file ReadPARM.h. Referenced by close_parm_read.

char * ReadPARM::get (  int    size )

Definition at line 236 of file ReadPARM.h. Referenced by readparm.

void ReadPARM::get_hydrogen_bond (  int   , int    fromAtom[], int    toAtom[] )

Definition at line 934 of file ReadPARM.h. References parm::BondHAt1, parm::BondHAt2, parm::Nbona, and prm. Referenced by get_parm_bond.

void ReadPARM::get_parm_atom (  int   , char *   , char *   , char *   , char *   , int *   , float *   , float *    )

Definition at line 876 of file ReadPARM.h. References parm::AtomNames, parm::AtomSym, parm::Charges, parm::Ipres, parm::Masses, name, parm::Nres, prm, and parm::ResNames. Referenced by read_parm_structure.

void ReadPARM::get_parm_bond (  int   , int    fromAtom[], int    toAtom[] )

Definition at line 925 of file ReadPARM.h. References parm::BondAt1, parm::BondAt2, get_hydrogen_bond, parm::Nbona, and prm. Referenced by read_parm_bonds.

int ReadPARM::get_parm_boxInfo (    )

Definition at line 944 of file ReadPARM.h. References parm::IfBox, and prm. Referenced by read_parm_structure.

int ReadPARM::get_parm_natoms (    )

Definition at line 940 of file ReadPARM.h. References parm::Natom, and prm. Referenced by open_parm_read.

int ReadPARM::get_parm_nbonds (    )

Definition at line 942 of file ReadPARM.h. References parm::Nbona, parm::Nbonh, and prm. Referenced by read_parm_bonds.

FILE * ReadPARM::open_parm_file (  const char *    name )

Definition at line 132 of file ReadPARM.h. References name, and popn. Referenced by open_parm_read.

int ReadPARM::preadln (  FILE *    file, char *    string )

Definition at line 258 of file ReadPARM.h. References MOLFILE_ERROR. Referenced by readparm.

int ReadPARM::read_fortran_12I6 (  FILE *    fp, int *    data, int    count )

Definition at line 952 of file ReadPARM.h. References readtoeoln. Referenced by readparm.

int ReadPARM::readparm (  FILE *    file )

Definition at line 287 of file ReadPARM.h. References _REAL, parm::AngleAt1, parm::AngleAt2, parm::AngleAt3, parm::AngleHAt1, parm::AngleHAt2, parm::AngleHAt3, parm::AngleHNum, parm::AngleNum, parm::AtomNames, parm::AtomRes, parm::AtomSym, parm::AtomTree, parm::BondAt1, parm::BondAt2, parm::BondHAt1, parm::BondHAt2, parm::BondHNum, parm::BondNum, parm::Boundary, parm::Box, parm::Charges, parm::Cn1, parm::Cn2, parm::Cno, parm::Cutcap, DBLFMT, parm::DihAt1, parm::DihAt2, parm::DihAt3, parm::DihAt4, parm::DihHAt1, parm::DihHAt2, parm::DihHAt3, parm::DihHAt4, parm::DihHNum, parm::DihNum, parm::ExclAt, get, parm::HB12, parm::HB6, parm::Iac, parm::Iblo, parm::IfBox, parm::IfCap, parm::Ipatm, parm::Ipres, parm::Iptres, parm::ititl, parm::Masses, parm::Mbona, MOLFILE_ERROR, parm::Mphia, parm::Mtheta, parm::Nat3, parm::Natcap, parm::Natom, parm::Natyp, parm::Nbona, parm::Nbonh, parm::Nhparm, parm::Nmxrs, parm::Nnb, parm::Nparm, parm::Nphb, parm::Nphia, parm::Nphih, parm::Nptra, parm::Nres, parm::Nspm, parm::Nspsol, parm::Ntheta, parm::Ntheth, parm::Nttyp, parm::Ntype2d, parm::Ntypes, parm::Numang, parm::Numbnd, parm::Phase, parm::Pk, parm::Pn, preadln, prm, read_fortran_12I6, readtoeoln, parm::Req, parm::ResNames, parm::Rk, parm::Solty, parm::Teq, parm::Tk, parm::TreeJoin, parm::Xcap, parm::Ycap, and parm::Zcap. Referenced by open_parm_read.

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Member Data Documentation

int ReadPARM::popn

Definition at line 86 of file ReadPARM.h. Referenced by open_parm_file, and ReadPARM.

parmstruct* ReadPARM::prm

Definition at line 87 of file ReadPARM.h. Referenced by get_hydrogen_bond, get_parm_atom, get_parm_bond, get_parm_boxInfo, get_parm_natoms, get_parm_nbonds, and readparm.

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The documentation for this class was generated from the following file:

• ReadPARM.h

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