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;
280 void setInsertionCode(
char insertion_code);
285 char getInsertionCode()
const;
290 Size countPDBAtoms()
const;
327 void spliceBefore(
Residue& residue);
332 void spliceAfter(
Residue& residue);
348 bool isAminoAcid()
const;
355 bool isTerminal()
const;
362 bool isNTerminal()
const;
369 bool isCTerminal()
const;
375 virtual bool isResidue()
const {
return true; }
387 virtual bool isValid()
const;
395 virtual void dump(std::ostream& s = std::cout,
Size depth = 0)
const;
411 Size countAtomContainers()
const;
431 bool isSuperAtomContainerOf(
const AtomContainer& atom_container)
const;
440 char insertion_code_;
443 template <
class Res
idueContainerType>
447 for (; res_it != residue_container.endResidue(); ++res_it)
449 if (res_it->isAminoAcid() ==
true)
458 template <
class Res
idueContainerType>
462 for (; res_it != residue_container.rendResidue(); ++res_it)
465 if (res_it->isAminoAcid() ==
true)
476 #endif // BALL_KERNEL_RESIDUE_H
#define BALL_KERNEL_DEFINE_ITERATOR_CREATORS(Type)
const Residue * getNTerminal(const ResidueContainerType &residue_container)
const Residue * getCTerminal(const ResidueContainerType &residue_container)
Property
The number of predefined properties for AtomContainer.
#define BALL_RESIDUE_DEFAULT_INSERTION_CODE
#define BALL_RESIDUE_DEFAULT_ID
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
#define BALL_CREATE_DEEP(name)
#define BALL_DECLARE_STD_ITERATOR_WRAPPER(container, type, method_name)
BALL_EXPORT bool operator==(const String &s1, const String &s2)
std::reverse_iterator< ResidueConstIterator > ResidueConstReverseIterator
Add the residue variant extensions (e.g. '-C' for C-terminal residues)
-*- Mode: C++; tab-width: 2; -*-
BALL_EXPORT AtomContainerList atomContainers(const AtomContainer &fragment, bool selected_only=false)
This returns the unmodified residue name only.