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Miscellaneous

Modules

 Periodic Table of Elements
 

Classes

class  BALL::Bond
 
class  BALL::Bond::NotBound
 
class  BALL::ExpressionParser
 
class  BALL::ExpressionParser::SyntaxTree
 
struct  BALL::ExpressionParser::State
 
class  BALL::ExpressionTree
 
class  BALL::Element
 
class  BALL::SecondaryStructure
 

Enumerations

enum  BALL::Element::Name {
  BALL::Element::ACTINIUM = 0, BALL::Element::ALUMINUM, BALL::Element::AMERICIUM, BALL::Element::ANTIMONY,
  BALL::Element::STIBIUM = ANTIMONY, BALL::Element::ARGON, BALL::Element::ARSENIC, BALL::Element::ASTATINE,
  BALL::Element::BARIUM, BALL::Element::BERKELIUM, BALL::Element::BERYLLIUM, BALL::Element::BISMUTH,
  BALL::Element::WISMUT = BISMUTH, BALL::Element::BOHRIUM, BALL::Element::BORON, BALL::Element::BROMINE,
  BALL::Element::CADMIUM, BALL::Element::CAESIUM, BALL::Element::CALCIUM, BALL::Element::CALIFORNIUM,
  BALL::Element::CARBON, BALL::Element::CARBONEUM = CARBON, BALL::Element::CERIUM, BALL::Element::CHLORINE,
  BALL::Element::CHROMIUM, BALL::Element::COBALT, BALL::Element::COPPER, BALL::Element::CUPRUM = COPPER,
  BALL::Element::CURIUM, BALL::Element::DUBNIUM, BALL::Element::DYSPROSIUM, BALL::Element::EINSTEINIUM,
  BALL::Element::ERBIUM, BALL::Element::EUROPIUM, BALL::Element::FERMIUM, BALL::Element::FLUORINE,
  BALL::Element::FRANCIUM, BALL::Element::GADOLINIUM, BALL::Element::GALLIUM, BALL::Element::GERMANIUM,
  BALL::Element::GOLD, BALL::Element::AURUM = GOLD, BALL::Element::HAFNIUM, BALL::Element::HAHNIUM,
  BALL::Element::HELIUM, BALL::Element::HOLMIUM, BALL::Element::HYDROGEN, BALL::Element::HYDROGENIUM = HYDROGEN,
  BALL::Element::INDIUM, BALL::Element::IODINE, BALL::Element::JOD = IODINE, BALL::Element::IRIDIUM,
  BALL::Element::IRON, BALL::Element::FERRUM = IRON, BALL::Element::JOLIOTIUM, BALL::Element::KRYPTON,
  BALL::Element::LANTHANUM, BALL::Element::LAWRENCIUM, BALL::Element::LEAD, BALL::Element::PLUMBUM = LEAD,
  BALL::Element::LITHIUM, BALL::Element::LUTETIUM, BALL::Element::MAGNESIUM, BALL::Element::MANGANESE,
  BALL::Element::MANGAN = MANGANESE, BALL::Element::MEITNERIUM, BALL::Element::MENDELEVIUM, BALL::Element::MERCURY,
  BALL::Element::HYDRARGYRUM = MERCURY, BALL::Element::MERCURIUM = MERCURY, BALL::Element::MOLYBDENUM, BALL::Element::NEODYMIUM,
  BALL::Element::NEON, BALL::Element::NEPTUNIUM, BALL::Element::NICKEL, BALL::Element::NIOBIUM,
  BALL::Element::NITROGEN, BALL::Element::NITROGENIUM = NITROGEN, BALL::Element::NOBELIUM, BALL::Element::OSMIUM,
  BALL::Element::OXYGEN, BALL::Element::OXYGENIUM = OXYGEN, BALL::Element::PALLADIUM, BALL::Element::PHOSPHORUS,
  BALL::Element::PLATINUM, BALL::Element::PLUTONIUM, BALL::Element::POLONIUM, BALL::Element::POTASSIUM,
  BALL::Element::KALIUM = POTASSIUM, BALL::Element::PRASEODYMIUM, BALL::Element::PROMETHIUM, BALL::Element::PROTACTINIUM,
  BALL::Element::RADIUM, BALL::Element::RADON, BALL::Element::RHENIUM, BALL::Element::RHODIUM,
  BALL::Element::RUBIDIUM, BALL::Element::RUTHENIUM, BALL::Element::RUTHERFORDIUM, BALL::Element::SAMARIUM,
  BALL::Element::SCANDIUM, BALL::Element::SELENIUM, BALL::Element::SILICON, BALL::Element::SILICIUM = SILICON,
  BALL::Element::SILVER, BALL::Element::ARGENTUM = SILVER, BALL::Element::SODIUM, BALL::Element::NATRIUM = SODIUM,
  BALL::Element::STRONTIUM, BALL::Element::SULPHUR, BALL::Element::SULFUR = SULPHUR, BALL::Element::TANTALUM,
  BALL::Element::TECHNETIUM, BALL::Element::TELLURIUM, BALL::Element::TERBIUM, BALL::Element::THALLIUM,
  BALL::Element::THORIUM, BALL::Element::THULIUM, BALL::Element::TIN, BALL::Element::STANNUM = TIN,
  BALL::Element::TITANIUM, BALL::Element::TUNGSTEN, BALL::Element::WOLFRAM = TUNGSTEN, BALL::Element::UNUNBIUM,
  BALL::Element::UNUNNILIUM, BALL::Element::UNUNNINIUM, BALL::Element::URANIUM, BALL::Element::VANADIUM,
  BALL::Element::XENON, BALL::Element::YTTERBIUM, BALL::Element::YTTRIUM, BALL::Element::ZINC,
  BALL::Element::ZINCUM = ZINC, BALL::Element::ZIRCONIUM, BALL::Element::NUMBER_OF_ELEMENTS
}
 

Functions

template<class AtomContainerType >
void BALL::cloneBonds (const AtomContainerType &atom_container, AtomContainerType &cloned)
 

Variables

bool BALL::clone_bonds
 
BALL_EXPORT PTE_ BALL::PTE
 

Enumerations

enum  BALL::Bond::BondOrder {
  BALL::Bond::ORDER__UNKNOWN = 0, BALL::Bond::ORDER__SINGLE = 1, BALL::Bond::ORDER__DOUBLE = 2, BALL::Bond::ORDER__TRIPLE = 3,
  BALL::Bond::ORDER__QUADRUPLE = 4, BALL::Bond::ORDER__AROMATIC = 5, BALL::Bond::ORDER__ANY = 6, BALL::Bond::NUMBER_OF_BOND_ORDERS
}
 
enum  BALL::Bond::BondType {
  BALL::Bond::TYPE__UNKNOWN = 0, BALL::Bond::TYPE__COVALENT = 1, BALL::Bond::TYPE__HYDROGEN = 2, BALL::Bond::TYPE__DISULPHIDE_BRIDGE = 3,
  BALL::Bond::TYPE__SALT_BRIDGE = 4, BALL::Bond::TYPE__PEPTIDE = 5, BALL::Bond::NUMBER_OF_BOND_TYPES
}
 
enum  BALL::Bond::Property { BALL::Bond::IS_AROMATIC = 0, BALL::Bond::NUMBER_OF_PROPERTIES }
 

Type Definitions

enum  BALL::ExpressionTree::Type { BALL::ExpressionTree::INVALID = 0, BALL::ExpressionTree::LEAF, BALL::ExpressionTree::OR, BALL::ExpressionTree::AND }
 
typedef std::list< Atom * > BALL::AtomList
 
typedef std::list< Bond * > BALL::BondList
 
typedef std::list
< AtomContainer * > 
BALL::AtomContainerList
 
typedef std::list< PDBAtom * > BALL::PDBAtomList
 
typedef std::list< Residue * > BALL::ResidueList
 
typedef std::list< Fragment * > BALL::FragmentList
 
typedef std::list< Molecule * > BALL::MoleculeList
 
typedef std::list< Protein * > BALL::ProteinList
 
typedef std::list
< SecondaryStructure * > 
BALL::SecondaryStructureList
 
typedef std::list< Chain * > BALL::ChainList
 
typedef std::list< Nucleotide * > BALL::NucleotideList
 
typedef std::list< NucleicAcid * > BALL::NucleicAcidList
 
BALL_EXPORT AtomList BALL::atoms (const AtomContainer &fragment, const String &expression=String())
 
BALL_EXPORT AtomList BALL::atoms (const AtomList &atoms, const String &expression)
 
BALL_EXPORT PDBAtomList BALL::PDBAtoms (const AtomContainer &fragment, const String &expression=String())
 
BALL_EXPORT BondList BALL::bonds (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT BondList BALL::bonds (const Atom &atom)
 
BALL_EXPORT AtomContainerList BALL::atomContainers (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT ResidueList BALL::residues (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT FragmentList BALL::fragments (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT MoleculeList BALL::molecules (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT ProteinList BALL::proteins (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT SecondaryStructureList BALL::secondaryStructures (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT ChainList BALL::chains (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT NucleicAcidList BALL::nucleicAcids (const AtomContainer &fragment, bool selected_only=false)
 
BALL_EXPORT NucleotideList BALL::nucleotides (const AtomContainer &fragment, bool selected_only=false)
 

Symbol

Element symbols.

enum  BALL::Element::Symbol {
  BALL::Element::Ac = 0, BALL::Element::Al, BALL::Element::Am, BALL::Element::Sb,
  BALL::Element::Ar, BALL::Element::As, BALL::Element::At, BALL::Element::Ba,
  BALL::Element::Bk, BALL::Element::Be, BALL::Element::Bi, BALL::Element::Bh,
  BALL::Element::B, BALL::Element::Br, BALL::Element::Cd, BALL::Element::Cs,
  BALL::Element::Ca, BALL::Element::Cf, BALL::Element::C, BALL::Element::Ce,
  BALL::Element::Cl, BALL::Element::Cr, BALL::Element::Co, BALL::Element::Cu,
  BALL::Element::Cm, BALL::Element::Db, BALL::Element::Dy, BALL::Element::Es,
  BALL::Element::Er, BALL::Element::Eu, BALL::Element::Fm, BALL::Element::F,
  BALL::Element::Fr, BALL::Element::Gd, BALL::Element::Ga, BALL::Element::Ge,
  BALL::Element::Au, BALL::Element::Hf, BALL::Element::Hn, BALL::Element::He,
  BALL::Element::Ho, BALL::Element::H, BALL::Element::In, BALL::Element::I,
  BALL::Element::Ir, BALL::Element::Fe, BALL::Element::Jl, BALL::Element::Kr,
  BALL::Element::La, BALL::Element::Lr, BALL::Element::Pb, BALL::Element::Li,
  BALL::Element::Lu, BALL::Element::Mg, BALL::Element::Mn, BALL::Element::Mt,
  BALL::Element::Md, BALL::Element::Hg, BALL::Element::Mo, BALL::Element::Nd,
  BALL::Element::Ne, BALL::Element::Np, BALL::Element::Ni, BALL::Element::Nb,
  BALL::Element::N, BALL::Element::No, BALL::Element::Os, BALL::Element::O,
  BALL::Element::Pd, BALL::Element::P, BALL::Element::Pt, BALL::Element::Pu,
  BALL::Element::Po, BALL::Element::K, BALL::Element::Pr, BALL::Element::Pm,
  BALL::Element::Pa, BALL::Element::Ra, BALL::Element::Rn, BALL::Element::Re,
  BALL::Element::Rh, BALL::Element::Rb, BALL::Element::Ru, BALL::Element::Rf,
  BALL::Element::Sm, BALL::Element::Sc, BALL::Element::Se, BALL::Element::Si,
  BALL::Element::Ag, BALL::Element::Na, BALL::Element::Sr, BALL::Element::S,
  BALL::Element::Ta, BALL::Element::Tc, BALL::Element::Te, BALL::Element::Tb,
  BALL::Element::Tl, BALL::Element::Th, BALL::Element::Tm, BALL::Element::Sn,
  BALL::Element::Ti, BALL::Element::W, BALL::Element::Uub, BALL::Element::Uun,
  BALL::Element::Uuu, BALL::Element::U, BALL::Element::V, BALL::Element::Xe,
  BALL::Element::Yb, BALL::Element::Y, BALL::Element::Zn, BALL::Element::Zr
}
 

Enums

enum  BALL::SecondaryStructure::Type {
  BALL::SecondaryStructure::HELIX, BALL::SecondaryStructure::COIL, BALL::SecondaryStructure::STRAND, BALL::SecondaryStructure::TURN,
  BALL::SecondaryStructure::UNKNOWN, BALL::SecondaryStructure::NUMBER_OF_TYPES
}
 

Detailed Description

Further classes and functions related to the kernel classes

Typedef Documentation

typedef std::list<AtomContainer*> BALL::AtomContainerList

Definition at line 55 of file extractors.h.

typedef std::list<Atom*> BALL::AtomList

Kernel object list classes. These classes can be used to hold pointers to kernel objects. They are returned by kernel extractors. These lists are a convenient way to execute operations on subsets of kernel structures and an often convenient, albeit slower, alternative to iterators. They are just convenient tyepdefs, so they will behave exactly as any STL list. In order to create these lists from kernel objects, use extractors .

Definition at line 35 of file extractors.h.

typedef std::list<Bond*> BALL::BondList

Definition at line 53 of file extractors.h.

typedef std::list<Chain*> BALL::ChainList

Definition at line 69 of file extractors.h.

typedef std::list<Fragment*> BALL::FragmentList

Definition at line 61 of file extractors.h.

typedef std::list<Molecule*> BALL::MoleculeList

Definition at line 63 of file extractors.h.

typedef std::list<NucleicAcid*> BALL::NucleicAcidList

Definition at line 73 of file extractors.h.

typedef std::list<Nucleotide*> BALL::NucleotideList

Definition at line 71 of file extractors.h.

typedef std::list<PDBAtom*> BALL::PDBAtomList

Definition at line 57 of file extractors.h.

typedef std::list<Protein*> BALL::ProteinList

Definition at line 65 of file extractors.h.

typedef std::list<Residue*> BALL::ResidueList

Definition at line 59 of file extractors.h.

typedef std::list<SecondaryStructure*> BALL::SecondaryStructureList

Definition at line 67 of file extractors.h.

Enumeration Type Documentation

Predefined constants for the bond order

Enumerator
ORDER__UNKNOWN 

Default value.

ORDER__SINGLE 

Single bond.

ORDER__DOUBLE 

Double bond.

ORDER__TRIPLE 

Triple Bond.

ORDER__QUADRUPLE 

Quadruple bond.

ORDER__AROMATIC 

Aromatic bonds.

ORDER__ANY 

Any bond orders (useful for predicates).

NUMBER_OF_BOND_ORDERS 

The number of bond orders.

Definition at line 96 of file bond.h.

Predefined constants for the bond type. Those are just defined for convenience but they are not used right now.

Enumerator
TYPE__UNKNOWN 
TYPE__COVALENT 
TYPE__HYDROGEN 
TYPE__DISULPHIDE_BRIDGE 
TYPE__SALT_BRIDGE 
TYPE__PEPTIDE 
NUMBER_OF_BOND_TYPES 

Definition at line 120 of file bond.h.

Name Element names.

Enumerator
ACTINIUM 
ALUMINUM 
AMERICIUM 
ANTIMONY 
STIBIUM 
ARGON 
ARSENIC 
ASTATINE 
BARIUM 
BERKELIUM 
BERYLLIUM 
BISMUTH 
WISMUT 
BOHRIUM 
BORON 
BROMINE 
CADMIUM 
CAESIUM 
CALCIUM 
CALIFORNIUM 
CARBON 
CARBONEUM 
CERIUM 
CHLORINE 
CHROMIUM 
COBALT 
COPPER 
CUPRUM 
CURIUM 
DUBNIUM 
DYSPROSIUM 
EINSTEINIUM 
ERBIUM 
EUROPIUM 
FERMIUM 
FLUORINE 
FRANCIUM 
GADOLINIUM 
GALLIUM 
GERMANIUM 
GOLD 
AURUM 
HAFNIUM 
HAHNIUM 
HELIUM 
HOLMIUM 
HYDROGEN 
HYDROGENIUM 
INDIUM 
IODINE 
JOD 
IRIDIUM 
IRON 
FERRUM 
JOLIOTIUM 
KRYPTON 
LANTHANUM 
LAWRENCIUM 
LEAD 
PLUMBUM 
LITHIUM 
LUTETIUM 
MAGNESIUM 
MANGANESE 
MANGAN 
MEITNERIUM 
MENDELEVIUM 
MERCURY 
HYDRARGYRUM 
MERCURIUM 
MOLYBDENUM 
NEODYMIUM 
NEON 
NEPTUNIUM 
NICKEL 
NIOBIUM 
NITROGEN 
NITROGENIUM 
NOBELIUM 
OSMIUM 
OXYGEN 
OXYGENIUM 
PALLADIUM 
PHOSPHORUS 
PLATINUM 
PLUTONIUM 
POLONIUM 
POTASSIUM 
KALIUM 
PRASEODYMIUM 
PROMETHIUM 
PROTACTINIUM 
RADIUM 
RADON 
RHENIUM 
RHODIUM 
RUBIDIUM 
RUTHENIUM 
RUTHERFORDIUM 
SAMARIUM 
SCANDIUM 
SELENIUM 
SILICON 
SILICIUM 
SILVER 
ARGENTUM 
SODIUM 
NATRIUM 
STRONTIUM 
SULPHUR 
SULFUR 
TANTALUM 
TECHNETIUM 
TELLURIUM 
TERBIUM 
THALLIUM 
THORIUM 
THULIUM 
TIN 
STANNUM 
TITANIUM 
TUNGSTEN 
WOLFRAM 
UNUNBIUM 
UNUNNILIUM 
UNUNNINIUM 
URANIUM 
VANADIUM 
XENON 
YTTERBIUM 
YTTRIUM 
ZINC 
ZINCUM 
ZIRCONIUM 
NUMBER_OF_ELEMENTS 

Definition at line 75 of file PTE.h.

Predefined properties. Enumeration of all properties that are used by Bond.

Enumerator
IS_AROMATIC 

This property can be used to store aromaticity information without overwriting bond orders.

NUMBER_OF_PROPERTIES 

Definition at line 141 of file bond.h.

Enumerator
Ac 
Al 
Am 
Sb 
Ar 
As 
At 
Ba 
Bk 
Be 
Bi 
Bh 
Br 
Cd 
Cs 
Ca 
Cf 
Ce 
Cl 
Cr 
Co 
Cu 
Cm 
Db 
Dy 
Es 
Er 
Eu 
Fm 
Fr 
Gd 
Ga 
Ge 
Au 
Hf 
Hn 
He 
Ho 
In 
Ir 
Fe 
Jl 
Kr 
La 
Lr 
Pb 
Li 
Lu 
Mg 
Mn 
Mt 
Md 
Hg 
Mo 
Nd 
Ne 
Np 
Ni 
Nb 
No 
Os 
Pd 
Pt 
Pu 
Po 
Pr 
Pm 
Pa 
Ra 
Rn 
Re 
Rh 
Rb 
Ru 
Rf 
Sm 
Sc 
Se 
Si 
Ag 
Na 
Sr 
Ta 
Tc 
Te 
Tb 
Tl 
Th 
Tm 
Sn 
Ti 
Uub 
Uun 
Uuu 
Xe 
Yb 
Zn 
Zr 

Definition at line 196 of file PTE.h.

The type of an expression node in the tree. The type determines how a node is to be interpreted.

Enumerator
INVALID 

The node is invalid.

LEAF 

The node is a leaf.

OR 

The node is a logical OR conjunction.

AND 

The node is a logical AND conjunction.

Definition at line 38 of file expressionTree.h.

Secondary structure type

Enumerator
HELIX 
COIL 
STRAND 
TURN 
UNKNOWN 
NUMBER_OF_TYPES 

Definition at line 42 of file secondaryStructure.h.

Function Documentation

BALL_EXPORT AtomContainerList BALL::atomContainers ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all base fragments from a kernel data structure.

BALL_EXPORT AtomList BALL::atoms ( const AtomContainer &  fragment,
const String &  expression = String() 
)

Extraction functions for external iteration. The following set of functions can by used from python to compile lists of objects from BALL kernel data structures.Extract atoms matching an expression. This method extracts all atoms of a kernel data structure into a list that match the Expression expression. If no expression is given, all atoms will be extracted.

Parameters
fragmentthe AtomContainer containing the atoms.
expressionthe expression that selects the atoms (default: no expression)
BALL_EXPORT AtomList BALL::atoms ( const AtomList &  atoms,
const String &  expression 
)

Extract atoms matching an expression. This method extracts all atoms from an atom list that match the Expression expression.

Parameters
atomsthe AtomContainer containing the atoms
expressionthe expression that selects the atoms
BALL_EXPORT BondList BALL::bonds ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all bonds from a kernel data structure. This function extracts all bonds from the atoms contained in the base fragment. If selected_only is set to true, only bonds are extracted where both atoms are selected.

BALL_EXPORT BondList BALL::bonds ( const Atom &  atom)

Extract all bonds from an atom. This function returns all bonds of an atom.

BALL_EXPORT ChainList BALL::chains ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all chains from a kernel data structure.

template<class AtomContainerType >
void BALL::cloneBonds ( const AtomContainerType &  atom_container,
AtomContainerType &  cloned 
)

Bond cloning method. This template function implements the cloning of Bond s in AtomContainers. As Bonds are not integrated in the Composite tree structure of kernel objects, a simple deep cloning of a composite only copies all composites down to atoms. Bonds are not included because they are not children of the atoms but stored in a bond array. However, cloning of any kernel objects should naturally clone bonds, too. The implementation of this {cloning-with-bonds} is divided in two parts: first, a deep (recursive) cloning of all composites is performed. Second, the root composite (which is always an AtomContainer) calls cloneBonds for the cloned system to copy the bonds.

The trouble with this implementation is that each clone method must have the possibility to call cloneBonds, but only the first clone method in the recursive call tree is allowed to call it. This is guaranteed by the use of a global static variable clone_bonds . The first clone method called sets clone_bonds to false thereby forbidding the use of cloneBonds to all subsequently called clone methods. Then, it calls cloneBonds and resets clone_bonds to true.
This method assumes that the second argument (the composite without bonds) is a deep copy of the first argument (the composite containing the atoms). If the tree structures of both composites are not isomorphous, bonds are created in an unpredictable way.
Namespace: BALL
Parameters
atom_containerthe atom_container containing the bonds
cloneda deep copy of atom_container

Definition at line 57 of file KERNEL/global.h.

BALL_EXPORT FragmentList BALL::fragments ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all fragments from a kernel data structure.

BALL_EXPORT MoleculeList BALL::molecules ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all molecules from a kernel data structure.

BALL_EXPORT NucleicAcidList BALL::nucleicAcids ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all nucleic acids from a kernel data structure.

BALL_EXPORT NucleotideList BALL::nucleotides ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all nucleotides from a kernel data structure.

BALL_EXPORT PDBAtomList BALL::PDBAtoms ( const AtomContainer &  fragment,
const String &  expression = String() 
)

Extract PDB atoms matching an expression. This method extracts all PDB atoms of a kernel data structure into a list that match the Expression expression. If no expression is given, all PDB atoms will be returned.

Parameters
fragmentthe AtomContainer containing the atoms
expressionthe expression that selects the atoms (default: no expression)
BALL_EXPORT ProteinList BALL::proteins ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all proteins from a kernel data structure.

BALL_EXPORT ResidueList BALL::residues ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all residues from a kernel data structure.

BALL_EXPORT SecondaryStructureList BALL::secondaryStructures ( const AtomContainer &  fragment,
bool  selected_only = false 
)

Extract all secondary structures from a kernel data structure.

Variable Documentation

bool BALL::clone_bonds

Global static variable needed for the cloning of kernel objects containing bonds. Namespace: BALL

See also
cloneBonds
BALL_EXPORT PTE_ BALL::PTE

Global static instance of the periodic table.