62 Atom (
int Z,
double x,
double y,
double z = 0.);
91 void zoom (
double ZoomFactor);
100 bool GetCoords (
double *x,
double *y,
double *
z = NULL)
const;
119 virtual void SetZ (
int Z);
149 double x ()
const {
return m_x;}
150 double &
x () {
return m_x;}
154 double y ()
const {
return m_y;}
155 double &
y () {
return m_y;}
159 double z ()
const {
return m_z;}
160 double &
z () {
return m_z;}
171 Bond *
GetFirstBond (std::map < Atom *, Bond * >::iterator& i);
178 Bond
const *
GetFirstBond (std::map< Atom *, Bond * >::const_iterator& i)
const;
185 Bond *
GetNextBond (std::map<Atom*, Bond*>::iterator& i);
192 Bond
const *
GetNextBond (std::map< Atom *, Bond * >::const_iterator& i)
const;
206 virtual xmlNodePtr
Save (xmlDocPtr xml)
const;
212 virtual bool Load (xmlNodePtr node);
219 virtual bool LoadNode (xmlNodePtr node);
227 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node)
const;
235 virtual void Move (
double x,
double y,
double z = 0.);
252 bool SetProperty (
unsigned property,
char const *value);
298 void NetToCartesian (
double a,
double b,
double c,
double alpha,
double beta,
double gamma);
329 GCU_PROP_FULL (
int, A, AChanged)
virtual bool LoadNode(xmlNodePtr node)
virtual void AddBond(Bond *pBond)
bool SetProperty(unsigned property, char const *value)
virtual void RemoveBond(Bond *pBond)
std::vector< AtomPair > atoms
bool GetCoords(double *x, double *y, double *z=NULL) const
virtual void Move(double x, double y, double z=0.)
virtual bool SaveNode(xmlDocPtr xml, xmlNodePtr node) const
virtual bool Load(xmlNodePtr node)
Bond * GetFirstBond(std::map< Atom *, Bond * >::iterator &i)
void zoom(double ZoomFactor)
std::map< Atom *, int > mol1
Bond * GetBond(Atom *pAtom) const
Bond * GetNextBond(std::map< Atom *, Bond * >::iterator &i)
virtual void Transform2D(Matrix2D &m, double x, double y)
bool IsInCycle(Cycle *pCycle)
virtual const gchar * GetSymbol() const
virtual void SetCharge(char Charge)
std::map< Atom *, Bond * > m_Bonds
Atom & operator=(Atom &a)
void NetToCartesian(double a, double b, double c, double alpha, double beta, double gamma)
std::map< Atom *, int > mol2
virtual xmlNodePtr Save(xmlDocPtr xml) const
std::string GetProperty(unsigned property) const
double Distance(Atom *pAtom)
virtual bool Match(Atom *atom, AtomMatchState &state)
AtomPair(Atom *at1, Atom *at2)
void SetCoords(double x, double y, double z=0)
int GetBondsNumber() const