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
BALL_EXPORT bool setTorsionAngle(const Atom &a1, const Atom &a2, Atom &a3, const Atom &a4, Angle angle)
BALL_EXPORT Angle calculateTorsionAngle(const Atom &a1, const Atom &a2, const Atom &a3, const Atom &a4)
BALL_EXPORT Angle calculateBondAngle(const Atom &a1, const Atom &a2, const Atom &a3)
Vector3 & getPosition()
Return the atom coordinates (mutable)
SimpleBox3 getBox() const
const Vector3 & getLower() const
const Vector3 & getUpper() const
virtual Processor::Result operator()(const Vector3 &v)
virtual Processor::Result operator()(const Atom &atom)
virtual Processor::Result operator()(const Composite &composite)
virtual ~FragmentDistanceCollector()
Size getNumberOfFragments()
float getDistance() const
FragmentDistanceCollector(const Composite &composite, float distance)
void setDistance(float distance)
const Composite * reference_composite_
std::vector< const Fragment * > fragments
FragmentDistanceCollector()
const Composite * getComposite() const
void setComposite(const Composite &composite)
std::vector< const Fragment * > all_fragments_
FragmentDistanceCollector(const Composite &composite)