61 Atom (
int Z,
double x,
double y,
double z = 0.);
90 void zoom (
double ZoomFactor);
99 bool GetCoords (
double *x,
double *y,
double *
z = NULL)
const;
118 virtual void SetZ (
int Z);
148 double x ()
const {
return m_x;}
149 double &
x () {
return m_x;}
153 double y ()
const {
return m_y;}
154 double &
y () {
return m_y;}
158 double z ()
const {
return m_z;}
159 double &
z () {
return m_z;}
177 Bond const *
GetFirstBond (std::map< Atom *, Bond * >::const_iterator& i)
const;
191 Bond const *
GetNextBond (std::map< Atom *, Bond * >::const_iterator& i)
const;
205 virtual xmlNodePtr
Save (xmlDocPtr xml)
const;
211 virtual bool Load (xmlNodePtr node);
218 virtual bool LoadNode (xmlNodePtr node);
226 virtual bool SaveNode (xmlDocPtr xml, xmlNodePtr node)
const;
234 virtual void Move (
double x,
double y,
double z = 0.);
251 bool SetProperty (
unsigned property,
char const *value);
297 void NetToCartesian (
double a,
double b,
double c,
double alpha,
double beta,
double gamma);
virtual bool LoadNode(xmlNodePtr node)
virtual void AddBond(Bond *pBond)
virtual const gchar * GetSymbol() const
bool SetProperty(unsigned property, char const *value)
virtual void RemoveBond(Bond *pBond)
std::vector< AtomPair > atoms
virtual void Move(double x, double y, double z=0.)
virtual bool Load(xmlNodePtr node)
Bond * GetBond(Atom *pAtom) const
Bond * GetFirstBond(std::map< Atom *, Bond * >::iterator &i)
virtual xmlNodePtr Save(xmlDocPtr xml) const
void zoom(double ZoomFactor)
std::map< Atom *, int > mol1
int GetBondsNumber() const
std::string GetProperty(unsigned property) const
The Gnome Chemistry Utils C++ classes.
virtual bool SaveNode(xmlDocPtr xml, xmlNodePtr node) const
virtual void Transform2D(Matrix2D &m, double x, double y)
Bond * GetNextBond(std::map< Atom *, Bond *>::iterator &i)
bool IsInCycle(Cycle *pCycle)
bool GetCoords(double *x, double *y, double *z=NULL) 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
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)