5 #ifndef BALL_KERNEL_RESIDUE_H 6 #define BALL_KERNEL_RESIDUE_H 8 #ifndef BALL_KERNEL_FRAGMENT_H 12 #ifndef BALL_KERNEL_PDBATOMITERATOR_H 16 #ifndef BALL_KERNEL_RESIDUEITERATOR_H 21 #define BALL_RESIDUE_DEFAULT_ID "" 22 #define BALL_RESIDUE_DEFAULT_INSERTION_CODE ' ' 28 class SecondaryStructure;
85 ADD_VARIANT_EXTENSIONS_AND_ID
111 virtual void clear();
114 virtual void destroy();
141 void set(
const Residue& residue,
bool deep =
true);
149 void get(
Residue& residue,
bool deep =
true)
const;
190 bool hasTorsionPhi()
const;
195 Angle getTorsionPhi()
const;
200 bool hasTorsionPsi()
const;
205 Angle getTorsionPsi()
const;
210 bool hasTorsionOmega()
const;
215 Angle getTorsionOmega()
const;
227 const Protein* getProtein()
const;
239 const Chain* getChain()
const;
270 void setID(
const String&
id);
275 const String& getID()
const;
286 void setInsertionCode(
char insertion_code);
293 void unsetInsertionCode();
298 char getInsertionCode()
const;
303 Size countPDBAtoms()
const;
340 void spliceBefore(
Residue& residue);
345 void spliceAfter(
Residue& residue);
361 bool isAminoAcid()
const;
368 bool isTerminal()
const;
375 bool isNTerminal()
const;
382 bool isCTerminal()
const;
388 virtual bool isResidue()
const {
return true; }
400 virtual bool isValid()
const;
408 virtual void dump(std::ostream& s = std::cout,
Size depth = 0)
const;
424 Size countAtomContainers()
const;
444 bool isSuperAtomContainerOf(
const AtomContainer& atom_container)
const;
453 char insertion_code_;
456 template <
class Res
idueContainerType>
460 for (; res_it != residue_container.endResidue(); ++res_it)
462 if (res_it->isAminoAcid() ==
true)
471 template <
class Res
idueContainerType>
475 for (; res_it != residue_container.rendResidue(); ++res_it)
478 if (res_it->isAminoAcid() ==
true)
489 #endif // BALL_KERNEL_RESIDUE_H
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
This returns the unmodified residue name only.
Property
The number of predefined properties for AtomContainer.
BALL_EXPORT AtomContainerList atomContainers(const AtomContainer &fragment, bool selected_only=false)
#define BALL_RESIDUE_DEFAULT_ID
Add the residue variant extensions (e.g. '-C' for C-terminal residues)
std::reverse_iterator< ResidueConstIterator > ResidueConstReverseIterator
#define BALL_RESIDUE_DEFAULT_INSERTION_CODE
const Residue * getCTerminal(const ResidueContainerType &residue_container)
const Residue * getNTerminal(const ResidueContainerType &residue_container)
BALL_EXPORT bool operator==(const String &s1, const String &s2)
#define BALL_KERNEL_DEFINE_ITERATOR_CREATORS(Type)
#define BALL_CREATE_DEEP(name)
#define BALL_DECLARE_STD_ITERATOR_WRAPPER(container, type, method_name)