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5 #ifndef BALL_KERNEL_PDBATOM_H
6 #define BALL_KERNEL_PDBATOM_H
8 #ifndef BALL_KERNEL_ATOM_H
13 #define BALL_PDBATOM_DEFAULT_BRANCH_DESIGNATOR ' '
14 #define BALL_PDBATOM_DEFAULT_REMOTENESS_INDICATOR ' '
15 #define BALL_PDBATOM_DEFAULT_ALTERNATE_LOCATION_INDICATOR ' '
16 #define BALL_PDBATOM_DEFAULT_OCCUPANCY 1.0
17 #define BALL_PDBATOM_DEFAULT_TEMPERATURE_FACTOR 0.0
56 REMOTENESS_INDICATOR__ALPHA =
'A',
57 REMOTENESS_INDICATOR__alpha =
'a',
58 REMOTENESS_INDICATOR__BETA =
'B',
59 REMOTENESS_INDICATOR__beta =
'b',
60 REMOTENESS_INDICATOR__GAMMA =
'G',
61 REMOTENESS_INDICATOR__gamma =
'g',
62 REMOTENESS_INDICATOR__DELTA =
'D',
63 REMOTENESS_INDICATOR__delta =
'd',
64 REMOTENESS_INDICATOR__EPSILON =
'E',
65 REMOTENESS_INDICATOR__epsilon =
'e',
66 REMOTENESS_INDICATOR__ZETA =
'Z',
67 REMOTENESS_INDICATOR__zeta =
'z',
68 REMOTENESS_INDICATOR__ETA =
'H',
69 REMOTENESS_INDICATOR__eta =
'h',
71 NUMBER_OF_REMOTENESS_INDICATORS
290 virtual void dump(std::ostream& s = std::cout,
Size depth = 0)
const;
300 char branch_designator_;
304 char remoteness_indicator_;
308 char alternate_location_indicator_;
316 float temperature_factor_;
321 #endif // BALL_KERNEL_PDBATOM_H
#define BALL_ATOM_DEFAULT_RADIUS
#define BALL_ATOM_DEFAULT_CHARGE
PDBAtom(Element &element, const String &name, const String &type_name=BALL_ATOM_DEFAULT_TYPE_NAME, Atom::Type atom_type=BALL_ATOM_DEFAULT_TYPE, const Vector3 &position=Vector3(BALL_ATOM_DEFAULT_POSITION), const Vector3 &velocity=Vector3(BALL_ATOM_DEFAULT_VELOCITY), const Vector3 &force=Vector3(BALL_ATOM_DEFAULT_FORCE), float charge=BALL_ATOM_DEFAULT_CHARGE, float radius=BALL_ATOM_DEFAULT_RADIUS, char branch_designator=BALL_PDBATOM_DEFAULT_BRANCH_DESIGNATOR, char remoteness_indicator=BALL_PDBATOM_DEFAULT_REMOTENESS_INDICATOR, char alternate_location_indicator=BALL_PDBATOM_DEFAULT_ALTERNATE_LOCATION_INDICATOR, float occupancy=BALL_PDBATOM_DEFAULT_OCCUPANCY, float temperature_factor=BALL_PDBATOM_DEFAULT_TEMPERATURE_FACTOR)
Detailed constructor.
PDBAtom(const String &name)
Constructor.
#define BALL_ATOM_DEFAULT_TYPE_NAME
void setBranchDesignator(char branch_designator)
#define BALL_ATOM_DEFAULT_TYPE
char getRemotenessIndicator() const
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
#define BALL_ATOM_DEFAULT_VELOCITY
void setTemperatureFactor(float temperature_factor)
PDBAtom()
Default constructor.
#define BALL_CREATE_DEEP(name)
#define BALL_ATOM_DEFAULT_POSITION
#define BALL_PDBATOM_DEFAULT_OCCUPANCY
void setAlternateLocationIndicator(char alternate_location_indicator)
PDBAtom(const PDBAtom &pdb_atom, bool deep=true)
Copy constructor.
void get(PDBAtom &pdb_atom, bool deep=true) const
void set(const PDBAtom &pdb_atom, bool deep=true)
TVector3< float > Vector3
void swap(PDBAtom &pdb_atom)
#define BALL_PDBATOM_DEFAULT_BRANCH_DESIGNATOR
#define BALL_ATOM_DEFAULT_FORCE
const Chain * getChain() const
void persistentRead(PersistenceManager &pm)
void persistentWrite(PersistenceManager &pm, const char *name=0) const
char getAlternateLocationIndicator() const
const Protein * getProtein() const
BALL_EXPORT bool operator==(const String &s1, const String &s2)
float getTemperatureFactor() const
virtual void dump(std::ostream &s=std::cout, Size depth=0) const
float getOccupancy() const
#define BALL_PDBATOM_DEFAULT_ALTERNATE_LOCATION_INDICATOR
const Residue * getResidue() const
virtual ~PDBAtom()
Destructor.
#define BALL_PDBATOM_DEFAULT_TEMPERATURE_FACTOR
char getBranchDesignator() const
#define BALL_PDBATOM_DEFAULT_REMOTENESS_INDICATOR
void setOccupancy(float occupancy)
void setRemotenessIndicator(char remoteness_indicator)