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	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 atom_name_info	AtomNameInfo
typedef atom_constants	Atom
typedef bond	Bond
typedef angle	Angle
typedef dihedral	Dihedral
typedef improper	Improper
typedef crossterm	Crossterm
typedef drude_constants	DrudeConst
typedef lphost	Lphost
typedef aniso	Aniso
typedef thole	Thole
Enumerations
enum	TupleSigType {   BOND = 0, ANGLE, DIHEDRAL, IMPROPER,   DONOR, ACCEPTOR, CROSSTERM, EXCLUSION }
Functions
unsigned int	circShift (unsigned int h, unsigned int by)

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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.

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Typedef Documentation

typedef struct angle Angle

Referenced by AngleElem::AngleElem(), Parameters::assign_angle_index(), Molecule::atoms_1to4(), buildAngleData(), ComputeAngles::ComputeAngles(), ComputeSelfAngles::ComputeSelfAngles(), dumpbench(), Molecule::get_angle(), AForcingAngleRestraint::Get_dU_dLambda(), Molecule::getAllAngles(), ARestraint::GetDihe(), ADiheRestraint::GetE(), AnAngleRestraint::GetE(), ABoundAngleRestraint::GetEnergy(), AnAngleRestraint::GetGrad(), ABoundAngleRestraint::GetGradient(), AngleElem::getMoleculePointers(), AnAngleRestraint::PrintInfo(), Molecule::receive_Molecule(), Molecule::send_Molecule(), ABoundDiheRestraint::SetIntervalAngle(), ABoundDiheRestraint::SetLowerAngle(), AFixedDiheRestraint::SetRefAngle(), ABoundAngleRestraint::SetRefAngle(), AFixedAngleRestraint::SetRefAngle(), AForcingDiheRestraint::SetStartAngle(), AForcingAngleRestraint::SetStartAngle(), AForcingDiheRestraint::SetStopAngle(), AForcingAngleRestraint::SetStopAngle(), and ABoundDiheRestraint::SetUpperAngle().

typedef struct aniso Aniso

Referenced by AnisoElem::AnisoElem(), ComputeAniso::ComputeAniso(), ComputeSelfAniso::ComputeSelfAniso(), AnisoElem::getMoleculePointers(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct atom_constants Atom

Referenced by AddAtom(), Parameters::assign_vdw_index(), buildAtomData(), Molecule::getAtoms(), outputCompressedFile(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct atom_name_info AtomNameInfo

Referenced by buildAtomData(), and Molecule::getAtomNames().

typedef struct bond Bond

Referenced by Parameters::assign_bond_index(), Molecule::atoms_1to4(), BondElem::BondElem(), buildBondData(), ComputeBonds::ComputeBonds(), ComputeSelfBonds::ComputeSelfBonds(), dumpbench(), Molecule::get_acceptor(), Molecule::get_bond(), Molecule::get_donor(), Molecule::getAllAcceptors(), Molecule::getAllBonds(), Molecule::getAllDonors(), BondElem::getMoleculePointers(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct crossterm Crossterm

Referenced by Parameters::assign_crossterm_index(), buildCrosstermData(), ComputeCrossterms::ComputeCrossterms(), ComputeSelfCrossterms::ComputeSelfCrossterms(), CrosstermElem::CrosstermElem(), Molecule::get_crossterm(), Molecule::getAllCrossterms(), CrosstermElem::getMoleculePointers(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct dihedral Dihedral

Referenced by Parameters::assign_dihedral_index(), Molecule::atoms_1to4(), buildDihedralData(), ComputeDihedrals::ComputeDihedrals(), ComputeSelfDihedrals::ComputeSelfDihedrals(), DihedralElem::DihedralElem(), dumpbench(), Molecule::get_dihedral(), Molecule::getAllDihedrals(), DihedralElem::getMoleculePointers(), ADiheRestraint::PrintInfo(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct drude_constants DrudeConst

Referenced by Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct improper Improper

Referenced by Parameters::assign_improper_index(), buildImproperData(), ComputeImpropers::ComputeImpropers(), ComputeSelfImpropers::ComputeSelfImpropers(), dumpbench(), Molecule::get_improper(), Molecule::getAllImpropers(), ImproperElem::getMoleculePointers(), ImproperElem::ImproperElem(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef int Index

Definition at line 26 of file structures.h. Referenced by Molecule::atomvdwtype(), dumpbench(), Molecule::get_atom_from_name(), Parameters::get_table_pair_params(), Parameters::get_vdw_pair_params(), ARestraintManager::operator[](), ALambdaManager::operator[](), AGroup::operator[](), and ARestraintManager::PrintPreInfo().

typedef struct lphost Lphost

Referenced by Molecule::get_lphost(), Molecule::getAllLphosts(), Molecule::receive_Molecule(), and Molecule::send_Molecule().

typedef struct thole Thole

Referenced by ComputeSelfThole::ComputeSelfThole(), ComputeThole::ComputeThole(), TholeElem::getMoleculePointers(), and TholeElem::TholeElem().

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Enumeration Type Documentation

enum TupleSigType

Enumeration values: BOND  ANGLE  DIHEDRAL  IMPROPER  DONOR  ACCEPTOR  CROSSTERM  EXCLUSION  Definition at line 165 of file structures.h. {BOND=0, ANGLE, DIHEDRAL, IMPROPER, DONOR, ACCEPTOR, CROSSTERM, EXCLUSION};

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Function Documentation

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

Definition at line 167 of file structures.h. Referenced by ExclusionSignature::hash(), TupleSignature::hash(), and ExclSigInfo::hash(). { const unsigned int intBits=8*sizeof(unsigned int); by%=intBits; return (h<<by)|(h>>(intBits-by)); }

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