Class MTAtom

Inherits from:

MTCoordinates

Declared in:

../libmoltalk/MTAtom.oh

Class Hierarchy

    MTCoordinates
      |
      +---MTAtom

Class Description

MTAtom represents the atomic element in a MTStructure

Last modified:

16-May-2006 (../libmoltalk/MTAtom.m)

Instance Variables

protected unsigned int number

protected NSString *name

protected float temperature

protected NSMutableArray *bonds

protected enum element_id element

protected signed char charge

Method Index

• readonly access
  

  -(int)charge

  -(enum element_id)element

  -(NSString*)elementName

  -(NSString*)name

  -(NSNumber*)number

  -(float)temperature

• bonding
  

  -(NSEnumerator*)allBondedAtoms

  -(void)bondTo:(MTAtom*)atm2

  -(void)dropAllBonds

  -(void)dropBondTo:(MTAtom*)atm2

• setters
  

  -(id)setCharge: (int)chrg

  -(id)setElement: (enum element_id)eid

  -(id)setElementWithName: (char*)ename

  -(id)setName: (char*)name

  -(id)setNumber: (int)serial

  -(id)setTemperature: (float)temperature

• creation
  

  +(MTAtom*)atomWithNumber:(unsigned int)num name:(char*)nm X:(double)x Y:(double)y Z:(double)z B:(float)b

  -(id)copy

Methods

+(MTAtom*)atomWithNumber:(unsigned int)num name:(char*)nm X:(double)x Y:(double)y Z:(double)z B:(float)b

creation of an atom with number, name and explicitly setting coordinates

-(NSEnumerator*)allBondedAtoms

returns enumerator over all bonded atoms

-(void)bondTo:(MTAtom*)atm2

add bond from atm2 to this atom

-(int)charge

-(id)copy

make copy of an atom

-(NSString*)description

returns string of atom's number, name and coordinates

-(void)dropAllBonds

remove all bonds from this atom

-(void)dropBondTo:(MTAtom*)atm2

remove a bond from atm2 to this atom

-(enum element_id)element

return element id of atom

-(NSString*)elementName

return element name of atom

-(NSString*)name

returns atom's name

-(NSNumber*)number

returns atom's serial number

-(id)setCharge: (int)chrg

set the charge of the atom

-(id)setElement: (enum element_id)p_element

set the element id of the atom

-(id)setElementWithName: (char*)p_element

-(id)setName: (char*)p_name

set the name of the atom

-(id)setNumber: (int)serial

set serial number to the new one

-(id)setTemperature: (float)p_temperature

set the temperature of the atom

-(float)temperature

returns the atom's assigned temperature factor