Go to the documentation of this file.
5 #ifndef BALL_STRUCTURE_GEOMETRICPROPERTIES_H
6 #define BALL_STRUCTURE_GEOMETRICPROPERTIES_H
12 #ifndef BALL_MATHS_VECTOR3_H
16 #ifndef BALL_MATHS_SIMPLEBOX3_H
20 #ifndef BALL_KERNEL_ATOM_H
24 #ifndef BALL_KERNEL_FRAGMENT_H
28 #ifndef BALL_CONCEPT_PROCESSOR_H
32 #ifndef BALL_DATATYPE_STRING_H
329 #endif // BALL_STRUCTURE_GEOMETRICPROPERTIES_H
virtual Processor::Result operator()(const Composite &composite)
const Composite * getComposite() const
BALL_EXPORT Angle calculateBondAngle(const Atom &a1, const Atom &a2, const Atom &a3)
const Vector3 & getLower() const
virtual ~FragmentDistanceCollector()
FragmentDistanceCollector(const Composite &composite)
const Vector3 & getUpper() const
void setDistance(float distance)
BALL_EXPORT Angle calculateTorsionAngle(const Atom &a1, const Atom &a2, const Atom &a3, const Atom &a4)
std::vector< const Fragment * > all_fragments_
SimpleBox3 getBox() const
virtual Processor::Result operator()(const Atom &atom)
const Composite * reference_composite_
FragmentDistanceCollector()
virtual Processor::Result operator()(const Vector3 &v)
BALL_EXPORT bool setTorsionAngle(const Atom &a1, const Atom &a2, Atom &a3, const Atom &a4, Angle angle)
FragmentDistanceCollector(const Composite &composite, float distance)
Vector3 & getPosition()
Return the atom coordinates (mutable)
std::vector< const Fragment * > fragments
float getDistance() const
Size getNumberOfFragments()
void setComposite(const Composite &composite)