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7 #ifndef BALL_KERNEL_PTE_H
8 #define BALL_KERNEL_PTE_H
10 #ifndef BALL_COMMON_CREATE_H
14 #ifndef BALL_DATATYPE_STRING_H
18 #ifndef BALL_CONCEPT_PROCESSOR_H
22 #define BALL_ELEMENT_NAME_DEFAULT "Unknown"
23 #define BALL_ELEMENT_SYMBOL_DEFAULT "?"
24 #define BALL_ELEMENT_GROUP_DEFAULT 0
25 #define BALL_ELEMENT_PERIOD_DEFAULT 0
26 #define BALL_ELEMENT_ATOMICNUMBER_DEFAULT 0
27 #define BALL_ELEMENT_ATOMICWEIGHT_DEFAULT 0
28 #define BALL_ELEMENT_ATOMICRADIUS_DEFAULT 0
29 #define BALL_ELEMENT_COVALENTRADIUS_DEFAULT 0
30 #define BALL_ELEMENT_VANDERWAALSRADIUS_DEFAULT 0
31 #define BALL_ELEMENT_ELECTRONEGATIVITY_DEFAULT 0
32 #define BALL_ELEMENT_IS_METAL_DEFAULT false
80 ANTIMONY, STIBIUM = ANTIMONY,
87 BISMUTH, WISMUT = BISMUTH,
95 CARBON, CARBONEUM = CARBON,
100 COPPER, CUPRUM = COPPER,
118 HYDROGEN, HYDROGENIUM = HYDROGEN,
120 IODINE, JOD = IODINE,
127 LEAD, PLUMBUM = LEAD,
141 NITROGEN, NITROGENIUM = NITROGEN,
144 OXYGEN, OXYGENIUM = OXYGEN,
178 TUNGSTEN, WOLFRAM = TUNGSTEN,
336 float covalent_radius,
337 float van_der_waals_radius,
339 float electronegativity);
618 float atomic_weight_;
622 float atomic_radius_;
626 float covalent_radius_;
630 float van_der_waals_radius_;
638 float electronegativity_;
675 virtual
void clear();
711 bool operator == (const
PTE_& pte) const;
786 static Element* atomic_number_to_element_[];
797 # ifndef BALL_NO_INLINE_FUNCTIONS
798 # include <BALL/KERNEL/PTE.iC>
803 #endif // BALL_KERNEL_PTE_H
void setGroup(Group group)
float getAtomicRadius() const
void setPeriod(Period period)
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
void setCovalentRadius(float covalent_radius)
BALL_EXPORT bool operator<(const String &s1, const String &s2)
void setElectronegativity(float electronegativity)
void setSymbol(const String &symbol)
BALL_EXPORT bool operator>(const String &s1, const String &s2)
BALL_EXPORT bool operator>=(const String &s1, const String &s2)
void setAtomicWeight(float atomic_weight)
void setAtomicNumber(AtomicNumber atomic_number)
float getCovalentRadius() const
float getAtomicWeight() const
Element(const String &name, const String &symbol, Group group, Period period, AtomicNumber atomic_umber, float atomic_weight, float atomic_radius, float covalent_radius, float van_der_waals_radius, bool is_metal, float electronegativity)
const String & getSymbol() const
float getVanDerWaalsRadius() const
void setAtomicRadius(float atomic_radius)
const String & getName() const
BALL_EXPORT bool operator==(const String &s1, const String &s2)
AtomicNumber getAtomicNumber() const
void setName(const String &name)
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
float getElectronegativity() const
#define BALL_CREATE(name)
BALL_EXPORT bool operator<=(const String &s1, const String &s2)
Element(const Element &element)
void setVanDerWaalsRadius(float van_der_waals_radius)