NAMD
Classes | Macros | Typedefs | Enumerations | Functions
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

#define CMPSIGS (   TUPLE)
Value:
for(int i=0; i<sig.TUPLE##Cnt; i++){ \
if(!(TUPLE##Sigs[i]==sig.TUPLE##Sigs[i])) return 0; \
} \
if(ComputeNonbondedUtil::goMethod==2)

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

186  {
187  const unsigned int intBits=8*sizeof(unsigned int);
188  by%=intBits;
189  return (h<<by)|(h>>(intBits-by));
190 }