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

Defines

#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)

Define Documentation

#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==().

#define DrudeAtom   0x80

Definition at line 23 of file structures.h.

#define HBAcceptorAtom   0x08

Definition at line 19 of file structures.h.

#define HBAntecedentAtom   0x10

Definition at line 20 of file structures.h.

#define HBDonorAtom   0x04

Definition at line 18 of file structures.h.

#define HBHydrogenAtom   0x20

Definition at line 21 of file structures.h.

#define HydrogenAtom   0x01

Definition at line 16 of file structures.h.

#define LonepairAtom   0x40

Definition at line 22 of file structures.h.

#define OxygenAtom   0x02

Definition at line 17 of file structures.h.

#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

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

Definition at line 26 of file structures.h.

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.

typedef struct thole Thole

Enumeration Type Documentation

Enumerator:
BOND 
ANGLE 
DIHEDRAL 
IMPROPER 
DONOR 
ACCEPTOR 
CROSSTERM 
EXCLUSION 

Definition at line 184 of file structures.h.


Function Documentation

unsigned int circShift ( unsigned int  h,
unsigned int  by 
) [inline]

Definition at line 186 of file structures.h.

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

00186                                                                {
00187   const unsigned int intBits=8*sizeof(unsigned int);
00188   by%=intBits;
00189   return (h<<by)|(h>>(intBits-by));
00190 }


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