5#ifndef BALL_DOCKING_COMMON_CONSTRAINTS
6#define BALL_DOCKING_COMMON_CONSTRAINTS
9#ifndef BALL_MATHS_VECTOR3_H
13#ifndef BALL_MATHS_MATRIX44_H
17#ifndef BALL_MATHS_PLANE3_H
21#ifndef BALL_KERNEL_SYSTEM_H
25#ifndef BALL_DATATYPE_HASHGRID_H
32 class DockingAlgorithm;
88 ReferenceArea(list<const AtomContainer*>& container_list,
const list<String>& interaction_types,
double desired_interaction_score,
double penalt);
117 double min_x_, max_x_, min_y_, max_y_, min_z_, max_z_;
126 double contained_atoms_;
128 vector<Vector3> input_points_;
131 Size number_reflig_atoms_;
138 friend class BALL::VIEW::DockRLDialog;
148 PharmacophoreConstraint(list<const AtomContainer*>& container_list,
const list<String>& interaction_types,
double desired_interaction_score,
double penalty);
158 PharmacophoreConstraint(vector<String>& residue_IDs,
const list<String>& interaction_types,
double desired_interaction_score,
double penalty);
178 vector<String> residue_IDs_;
179 vector<String> chain_IDs_;
181 list<const AtomContainer*> interaction_partners_;
182 list<String> interaction_types_;
183 double desired_interaction_score_;
184 double interaction_score_;
185 bool uses_receptor_residues_;
191 unsigned int gridSetID_;
194 friend class BALL::VIEW::DockRLDialog;
virtual void setScoringFunction(ScoringFunction *sf)
virtual double calculateScore(AtomContainer *mol)=0
virtual void setName(String name)
ScoringFunction * scoring_function_
ReferenceArea(Vector3 &p1, Vector3 &p2, Vector3 &p3, Vector3 &p4, bool atom_fraction, double atoms, double penalty)
double getContainedAtoms()
void setName(String name)
void setScoringFunction(ScoringFunction *sf)
double calculateScore(AtomContainer *mol)
ReferenceArea(const AtomContainer *sys, bool atom_fraction, double atoms, double penalty)
System * createBoundaryMolecule()
ReferenceArea(list< const AtomContainer * > &container_list, const list< String > &interaction_types, double desired_interaction_score, double penalt)
void setNumberDesiredAtoms(double d)
ReferenceArea(Vector3 &p1, Vector3 &p2, int y_expansion, int z_expansion, bool atom_fraction, double atoms, double penalty)
void enlarge(double angstroem)
PharmacophoreConstraint(vector< String > &residue_IDs, const list< String > &interaction_types, double desired_interaction_score, double penalty)
const list< String > * getInteractionTypes()
void setScoringFunction(ScoringFunction *sf)
~PharmacophoreConstraint()
const list< const AtomContainer * > * getInteractionPartners()
PharmacophoreConstraint(const AtomContainer *container, const list< String > &interaction_types, double desired_interaction_score, double penalty)
double getInteractionScore()
AtomContainer * getGridContainer()
PharmacophoreConstraint(list< const AtomContainer * > &container_list, const list< String > &interaction_types, double desired_interaction_score, double penalty)
PharmacophoreConstraint(const PharmacophoreConstraint &phC)
double calculateScore(AtomContainer *mol)
bool usesReceptorResidues()