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 84 virtual bool write(
const System& system);
89 virtual bool read(
System& system);
99 virtual bool write(
const Molecule& molecule);
117 void readAtomSection_();
119 void readBondSection_();
121 void readMoleculeSection_();
123 void readSetSection_();
125 void readSubstructureSection_();
127 void readCommentSection_();
203 #endif // BALL_FORMAT_MOL2FILE_H
vector< AtomStruct > atoms_
Size number_of_substructures
vector< BondStruct > bonds_
static const Size MAX_LENGTH_
const SetStruct & getSet(Position i) const
Return the i-th TRIPOS set, const version. NOTE: no range checking is performed.
SetStruct & getSet(Position i)
Return the i-th TRIPOS set. NOTE: no range checking is performed.
Size getNumberOfSets() const
Return the number of TRIPOS-Sets defined in this instance.
A class used for storing TRIPOS sets.
vector< CommentStruct > comments_
std::ios::openmode OpenMode
static const String TRIPOS
vector< SetStruct > sets_
vector< SubstructureStruct > substructures_
vector< Index > static_members