structures.h File Reference

#include "common.h"
#include <vector>

Go to the source code of this file.

Classes
struct	atom_name_info
struct	atom_constants
struct	bond
struct	angle
struct	dihedral
struct	improper
struct	crossterm
struct	gromacsPair
struct	drude_constants
struct	lphost
struct	aniso
struct	thole
class	Exclusion
class	TupleSignature
class	AtomSignature
struct	AtomNameIdx
struct	AtomCstInfo
struct	ExclusionSignature

Macros
#define	UnknownAtom   0x00
#define	HydrogenAtom   0x01
#define	OxygenAtom   0x02
#define	HBDonorAtom   0x04
#define	HBAcceptorAtom   0x08
#define	HBAntecedentAtom   0x10
#define	HBHydrogenAtom   0x20
#define	LonepairAtom   0x40
#define	DrudeAtom   0x80
#define	CMPSIGS(TUPLE)

Typedefs
typedef int	Index
typedef struct atom_name_info	AtomNameInfo
typedef struct atom_constants	Atom
typedef struct bond	Bond
typedef struct angle	Angle
typedef struct dihedral	Dihedral
typedef struct improper	Improper
typedef struct crossterm	Crossterm
typedef struct gromacsPair	GromacsPair
typedef struct drude_constants	DrudeConst
typedef struct lphost	Lphost
typedef struct aniso	Aniso
typedef struct thole	Thole

Enumerations
enum	TupleSigType {   BOND =0, ANGLE, DIHEDRAL, IMPROPER,   DONOR, ACCEPTOR, CROSSTERM, EXCLUSION }

Functions
unsigned int	circShift (unsigned int h, unsigned int by)

Macro Definition Documentation

CMPSIGS

#define CMPSIGS

(

TUPLE

)

Value:

for(int i=0; i<sig.TUPLE##Cnt; i++){ \
            if(!(TUPLE##Sigs[i]==sig.TUPLE##Sigs[i])) return 0; \
        } \

Referenced by AtomSignature::operator==().

DrudeAtom

#define DrudeAtom   0x80

Definition at line 23 of file structures.h.

HBAcceptorAtom

#define HBAcceptorAtom   0x08

Definition at line 19 of file structures.h.

HBAntecedentAtom

#define HBAntecedentAtom   0x10

Definition at line 20 of file structures.h.

HBDonorAtom

#define HBDonorAtom   0x04

Definition at line 18 of file structures.h.

HBHydrogenAtom

#define HBHydrogenAtom   0x20

Definition at line 21 of file structures.h.

HydrogenAtom

#define HydrogenAtom   0x01

Definition at line 16 of file structures.h.

LonepairAtom

#define LonepairAtom   0x40

Definition at line 22 of file structures.h.

OxygenAtom

#define OxygenAtom   0x02

Definition at line 17 of file structures.h.

UnknownAtom

#define UnknownAtom   0x00

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 15 of file structures.h.

Typedef Documentation

Angle

typedef struct angle Angle

Aniso

typedef struct aniso Aniso

Atom

typedef struct atom_constants Atom

AtomNameInfo

typedef struct atom_name_info AtomNameInfo

Bond

typedef struct bond Bond

Crossterm

typedef struct crossterm Crossterm

Dihedral

typedef struct dihedral Dihedral

DrudeConst

typedef struct drude_constants DrudeConst

GromacsPair

typedef struct gromacsPair GromacsPair

Improper

typedef struct improper Improper

Index

typedef int Index

Definition at line 26 of file structures.h.

Lphost

typedef struct lphost Lphost

Lonepair host record

Maintains record of LP index and supporting atom indices. Field numhosts is either 2 or 3, depending on LP type. For the case of 2 supporting atoms, index atom4 is set to repeat atom1. The lonepair parameters make geometric sense only in 3-numhosts case. For the 2-numhosts case, "distance" and "angle" both represent distances and set "dihedral" to zero.

Thole

typedef struct thole Thole

Enumeration Type Documentation

TupleSigType

enum TupleSigType

Enumerator
BOND
ANGLE
DIHEDRAL
IMPROPER
DONOR
ACCEPTOR
CROSSTERM
EXCLUSION

Definition at line 186 of file structures.h.

{BOND=0, ANGLE, DIHEDRAL, IMPROPER, DONOR, ACCEPTOR, CROSSTERM, EXCLUSION};

Function Documentation

circShift()

unsigned int circShift ( unsigned int  h, unsigned int  by  )

inline

Definition at line 188 of file structures.h.

Referenced by ExclSigInfo::hash(), TupleSignature::hash(), and ExclusionSignature::hash().

                                                               {
  const unsigned int intBits=8*sizeof(unsigned int);
  by%=intBits;
  return (h<<by)|(h>>(intBits-by));
}