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Molecule Class Reference

Molecule Class. More...

#include <PDBmolecule.hh>

Collaboration diagram for Molecule:

Public Member Functions

 Molecule ()
 First constructor. More...
 
 Molecule (const std::string &resName, int mNum)
 Second constructor. More...
 
 ~Molecule ()
 Destructor. More...
 
MoleculeGetNext ()
 information about molecule (not implemented) More...
 
ResidueGetFirst ()
 Get the first Residue. More...
 
int GetID ()
 Get number Molecule. More...
 
void SetNext (Molecule *)
 Set the next Molecule. More...
 
void SetFirst (Residue *)
 Set the first Residue. More...
 

Public Attributes

std::string fMolName
 Molecule name. More...
 
int fMolNum
 Molecule number. More...
 
double fMinGlobZ
 
double fMaxGlobZ
 
double fMinGlobX
 
double fMaxGlobX
 
double fMinGlobY
 
double fMaxGlobY
 
int fCenterX
 "X center" of this Molecule (for rotation...) More...
 
int fCenterY
 "Y center" of this Molecule (for rotation...) More...
 
int fCenterZ
 "Z center" of this Molecule (for rotation...) More...
 
int fDistCenterMax
 dist from center to most away most of the molecule More...
 
int fNbResidue
 Number of residue inside the molecule. More...
 

Detailed Description

Molecule Class.

This Class define Molecule model ...

Definition at line 58 of file PDBmolecule.hh.

Constructor & Destructor Documentation

Molecule::Molecule ( )

First constructor.

Definition at line 44 of file PDBmolecule.cc.

44  :
45 fMolName(""),fMolNum(0),fMinGlobZ(0),fMaxGlobZ(0),
48 fpNext(0),fpFirst(0)
49 {
50 }
int fCenterZ
&quot;Z center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:93
double fMaxGlobX
Definition: PDBmolecule.hh:87
int fCenterX
&quot;X center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:91
int fDistCenterMax
dist from center to most away most of the molecule
Definition: PDBmolecule.hh:94
int fCenterY
&quot;Y center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:92
double fMinGlobY
Definition: PDBmolecule.hh:88
double fMaxGlobY
Definition: PDBmolecule.hh:89
double fMinGlobX
Definition: PDBmolecule.hh:86
std::string fMolName
Molecule name.
Definition: PDBmolecule.hh:81
int fNbResidue
Number of residue inside the molecule.
Definition: PDBmolecule.hh:95
double fMinGlobZ
Definition: PDBmolecule.hh:84
double fMaxGlobZ
Definition: PDBmolecule.hh:85
int fMolNum
Molecule number.
Definition: PDBmolecule.hh:82
Molecule::Molecule ( const std::string &  resName,
int  mNum 
)

Second constructor.

Definition at line 54 of file PDBmolecule.cc.

55 {
56  fMolName=mN; //Molecule name
57  fMolNum=mNum; //Molecule number
58  fMinGlobZ=0;
59  fMaxGlobZ=0;
60  fMinGlobX=0;
61  fMaxGlobX=0;
62  fMinGlobY=0;
63  fMaxGlobY=0;
64  fCenterX=0;
65  fCenterY=0;
66  fCenterZ=0;
68  fNbResidue=0;
69  fpNext=0;
70  fpFirst=0;
71 }
int fCenterZ
&quot;Z center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:93
double fMaxGlobX
Definition: PDBmolecule.hh:87
int fCenterX
&quot;X center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:91
int fDistCenterMax
dist from center to most away most of the molecule
Definition: PDBmolecule.hh:94
int fCenterY
&quot;Y center&quot; of this Molecule (for rotation...)
Definition: PDBmolecule.hh:92
double fMinGlobY
Definition: PDBmolecule.hh:88
double fMaxGlobY
Definition: PDBmolecule.hh:89
double fMinGlobX
Definition: PDBmolecule.hh:86
std::string fMolName
Molecule name.
Definition: PDBmolecule.hh:81
int fNbResidue
Number of residue inside the molecule.
Definition: PDBmolecule.hh:95
double fMinGlobZ
Definition: PDBmolecule.hh:84
double fMaxGlobZ
Definition: PDBmolecule.hh:85
int fMolNum
Molecule number.
Definition: PDBmolecule.hh:82
Molecule::~Molecule ( )
inline

Destructor.

Definition at line 66 of file PDBmolecule.hh.

66 {};

Member Function Documentation

Residue * Molecule::GetFirst ( )

Get the first Residue.

Definition at line 82 of file PDBmolecule.cc.

83 {
84  return fpFirst;
85 }

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int Molecule::GetID ( )

Get number Molecule.

Definition at line 89 of file PDBmolecule.cc.

90 {
91  return fMolNum;
92 }
int fMolNum
Molecule number.
Definition: PDBmolecule.hh:82
Molecule * Molecule::GetNext ( )

information about molecule (not implemented)

Get the next molecule

Definition at line 75 of file PDBmolecule.cc.

76 {
77  return fpNext;
78 }

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void Molecule::SetFirst ( Residue resFirst)

Set the first Residue.

Definition at line 103 of file PDBmolecule.cc.

104 {
105  fpFirst=resFirst;
106 }

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void Molecule::SetNext ( Molecule moleculeNext)

Set the next Molecule.

Definition at line 96 of file PDBmolecule.cc.

97 {
98  fpNext=moleculeNext;
99 }

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Member Data Documentation

int Molecule::fCenterX

"X center" of this Molecule (for rotation...)

Definition at line 91 of file PDBmolecule.hh.

int Molecule::fCenterY

"Y center" of this Molecule (for rotation...)

Definition at line 92 of file PDBmolecule.hh.

int Molecule::fCenterZ

"Z center" of this Molecule (for rotation...)

Definition at line 93 of file PDBmolecule.hh.

int Molecule::fDistCenterMax

dist from center to most away most of the molecule

Definition at line 94 of file PDBmolecule.hh.

double Molecule::fMaxGlobX

Definition at line 87 of file PDBmolecule.hh.

double Molecule::fMaxGlobY

Definition at line 89 of file PDBmolecule.hh.

double Molecule::fMaxGlobZ

Definition at line 85 of file PDBmolecule.hh.

double Molecule::fMinGlobX

Definition at line 86 of file PDBmolecule.hh.

double Molecule::fMinGlobY

Definition at line 88 of file PDBmolecule.hh.

double Molecule::fMinGlobZ

Definition at line 84 of file PDBmolecule.hh.

std::string Molecule::fMolName

Molecule name.

Definition at line 81 of file PDBmolecule.hh.

int Molecule::fMolNum

Molecule number.

Definition at line 82 of file PDBmolecule.hh.

int Molecule::fNbResidue

Number of residue inside the molecule.

Definition at line 95 of file PDBmolecule.hh.


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