5#ifndef BALL_FORMAT_MOL2FILE_H
6#define BALL_FORMAT_MOL2FILE_H
8#ifndef BALL_FORMAT_GENERICMOLFILE_H
12#ifndef BALL_MATHS_VECTOR3_H
16#ifndef BALL_KERNEL_ATOMCONTAINER_H
ConstBidirectionalIterator< Composite, AtomContainer, Composite::CompositeIterator, AtomContainerIteratorTraits > AtomContainerConstIterator
vector< BondStruct > bonds_
virtual bool write(const System &system)
SetStruct & getSet(Position i)
Return the i-th TRIPOS set. NOTE: no range checking is performed.
vector< AtomStruct > atoms_
virtual Molecule * read()
bool buildAll_(Molecule &molecule)
vector< CommentStruct > comments_
MOL2File(const String &filename, File::OpenMode open_mode=std::ios::in)
vector< SubstructureStruct > substructures_
static const Size MAX_LENGTH_
String getSybylType_(const Atom &atom) const
virtual bool write(const Molecule &molecule)
vector< SetStruct > sets_
void readCommentSection_()
const SetStruct & getSet(Position i) const
Return the i-th TRIPOS set, const version. NOTE: no range checking is performed.
bool containsAtomChilds_(AtomContainerConstIterator &frag_it)
virtual ~MOL2File()
Destructor.
void readSubstructureSection_()
void readMoleculeSection_()
Size getNumberOfSets() const
Return the number of TRIPOS-Sets defined in this instance.
static const String TRIPOS
virtual bool read(System &system)
A class used for storing TRIPOS sets.
vector< Index > static_members
Size number_of_substructures
std::ios::openmode OpenMode