UnityMol  1.0.25beta
Public Types | Public Member Functions | Public Attributes | Static Public Attributes | Properties | List of all members
UMol.UnityMolResidue Class Reference

Part of the SMCRA data structure, UnityMolResidue stores the atoms of the structure as a dictionary <string,UnityMolAtom> More...

Public Types

enum  secondaryStructureType {
  secondaryStructureType.Coil = 0, secondaryStructureType.Helix = 1, secondaryStructureType.Strand = 12, secondaryStructureType.HelixRightOmega = 2,
  secondaryStructureType.HelixRightPi = 3, secondaryStructureType.HelixRightGamma = 4, secondaryStructureType.Helix310 = 5, secondaryStructureType.HelixLeftAlpha = 6,
  secondaryStructureType.HelixLeftOmega = 7, secondaryStructureType.HelixLeftGamma = 8, secondaryStructureType.Helix27 = 9, secondaryStructureType.PolyProline = 10,
  secondaryStructureType.Turn = 16, secondaryStructureType.StrandA = 17, secondaryStructureType.Bridge = 18, secondaryStructureType.Bend = 19,
  secondaryStructureType.CoilA = 20
}
 Secondary structure is encoded in an enumeration More...
 

Public Member Functions

 UnityMolResidue (int idRes, Dictionary< string, UnityMolAtom > dictAtoms, string nameResidue)
 UnityMolResidue constructor taking a dictionary of atoms as arg More...
 
 UnityMolResidue (int idRes, List< UnityMolAtom > listAtoms, string nameResidue)
 UnityMolResidue constructor taking a list of atoms as arg, the atoms of the list are inserted in the atoms dictionary More...
 
 UnityMolResidue (int idRes, UnityMolAtom newAtom, string nameRes)
 UnityMolResidue constructor taking a single atom as arg, it is inserted in the atoms dictionary More...
 
override string ToString ()
 
List< UnityMolAtom > ToAtomList ()
 
string getResidueName3 ()
 
string getResidueName1 ()
 
string fromResidue3To1 (string res3)
 
string fromResidue1To3 (string res1)
 
UnityMolSelection ToSelection (bool doBonds=true)
 
int GetCustomHashCode ()
 

Public Attributes

UnityMolChain chain
 Store the reference to the chain it belongs to More...
 
int id = -1
 Each residue has an id More...
 
secondaryStructureType secondaryStructure
 Type of secondary structure More...
 
Dictionary< string, UnityMolAtom > atoms
 Store all the atoms of the residue More...
 
string name
 Name of the residue More...
 

Static Public Attributes

static Dictionary< string, string > residueName3To1
 
static Dictionary< string, string > residueName1To3
 

Properties

List< UnityMolAtom > allAtoms [get]
 
int Length [get]
 
int Count [get]
 

Detailed Description

Part of the SMCRA data structure, UnityMolResidue stores the atoms of the structure as a dictionary <string,UnityMolAtom>

Member Enumeration Documentation

◆ secondaryStructureType

enum UMol.UnityMolResidue.secondaryStructureType
strong

Secondary structure is encoded in an enumeration

Enumerator
Coil 
Helix 
Strand 
HelixRightOmega 
HelixRightPi 
HelixRightGamma 
Helix310 
HelixLeftAlpha 
HelixLeftOmega 
HelixLeftGamma 
Helix27 
PolyProline 
Turn 
StrandA 
Bridge 
Bend 
CoilA 

Constructor & Destructor Documentation

◆ UnityMolResidue() [1/3]

UMol.UnityMolResidue.UnityMolResidue ( int  idRes,
Dictionary< string, UnityMolAtom >  dictAtoms,
string  nameResidue 
)

UnityMolResidue constructor taking a dictionary of atoms as arg

◆ UnityMolResidue() [2/3]

UMol.UnityMolResidue.UnityMolResidue ( int  idRes,
List< UnityMolAtom >  listAtoms,
string  nameResidue 
)

UnityMolResidue constructor taking a list of atoms as arg, the atoms of the list are inserted in the atoms dictionary

◆ UnityMolResidue() [3/3]

UMol.UnityMolResidue.UnityMolResidue ( int  idRes,
UnityMolAtom  newAtom,
string  nameRes 
)

UnityMolResidue constructor taking a single atom as arg, it is inserted in the atoms dictionary

Member Function Documentation

◆ fromResidue1To3()

string UMol.UnityMolResidue.fromResidue1To3 ( string  res1)

◆ fromResidue3To1()

string UMol.UnityMolResidue.fromResidue3To1 ( string  res3)

◆ GetCustomHashCode()

int UMol.UnityMolResidue.GetCustomHashCode ( )

◆ getResidueName1()

string UMol.UnityMolResidue.getResidueName1 ( )

◆ getResidueName3()

string UMol.UnityMolResidue.getResidueName3 ( )

◆ ToAtomList()

List<UnityMolAtom> UMol.UnityMolResidue.ToAtomList ( )

◆ ToSelection()

UnityMolSelection UMol.UnityMolResidue.ToSelection ( bool  doBonds = true)

◆ ToString()

override string UMol.UnityMolResidue.ToString ( )

Member Data Documentation

◆ atoms

Dictionary<string, UnityMolAtom> UMol.UnityMolResidue.atoms

Store all the atoms of the residue

◆ chain

UnityMolChain UMol.UnityMolResidue.chain

Store the reference to the chain it belongs to

◆ id

int UMol.UnityMolResidue.id = -1

Each residue has an id

◆ name

string UMol.UnityMolResidue.name

Name of the residue

◆ residueName1To3

Dictionary<string, string> UMol.UnityMolResidue.residueName1To3
static
Initial value:
= new Dictionary<string, string>
{
{ "A", "ALA" },
{ "R", "ARG" },
{ "N", "ASN" },
{ "D", "ASP" },
{ "B", "ASX" },
{ "C", "CYS" },
{ "E", "GLU" },
{ "Q", "GLN" },
{ "Z", "GLX" },
{ "G", "GLY" },
{ "H", "HIS" },
{ "I", "ILE" },
{ "L", "LEU" },
{ "K", "LYS" },
{ "M", "MET" },
{ "F", "PHE" },
{ "P", "PRO" },
{ "S", "SER" },
{ "T", "THR" },
{ "W", "TRP" },
{ "Y", "TYR" },
{ "V", "VAL" }
}

◆ residueName3To1

Dictionary<string, string> UMol.UnityMolResidue.residueName3To1
static
Initial value:
= new Dictionary<string, string>
{
{ "ALA", "A" },
{ "ARG", "R" },
{ "ASN", "N" },
{ "ASP", "D" },
{ "ASX", "B" },
{ "CYS", "C" },
{ "GLU", "E" },
{ "GLN", "Q" },
{ "GLX", "Z" },
{ "GLY", "G" },
{ "HIS", "H" },
{ "ILE", "I" },
{ "LEU", "L" },
{ "LYS", "K" },
{ "MET", "M" },
{ "PHE", "F" },
{ "PRO", "P" },
{ "SER", "S" },
{ "THR", "T" },
{ "TRP", "W" },
{ "TYR", "Y" },
{ "VAL", "V" }
}

◆ secondaryStructure

secondaryStructureType UMol.UnityMolResidue.secondaryStructure

Type of secondary structure

Property Documentation

◆ allAtoms

List<UnityMolAtom> UMol.UnityMolResidue.allAtoms
get

◆ Count

int UMol.UnityMolResidue.Count
get

◆ Length

int UMol.UnityMolResidue.Length
get
The documentation for this class was generated from the following file: