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