6 #ifndef BALL_DOCKING_COMMON_DOCKINGALGORITHM_H 7 #define BALL_DOCKING_COMMON_DOCKINGALGORITHM_H 9 #ifndef BALL_DATATYPE_OPTIONS_H 13 #ifndef BALL_KERNEL_SYSTEM_H 17 #ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H 21 #ifndef BALL_MATHS_MATRIX44_H 25 #ifndef BALL_SYSTEM_TIMER_H 29 #ifndef BALL_DOCKING_COMMON_CONSTRAINTS_H 39 class ScoringFunction;
52 BEST_INTERMEDIATE_POSES = 1,
53 ALL_INTERMEDIATE_POSES = 2,
54 NO_INTERMEDIATE_POSES = 3
83 static void readOptionFile(
String filename,
Options& output_options, list<Constraint*>& output_constraints,
const AtomContainer* ref_ligand = 0);
85 static void writeOptionFile(
String filename,
Options& input_options, list<Constraint*>& input_constraints);
96 void processMultiMoleculeFile(
string input_filename,
string output_filename,
double score_cutoff, vector<double>* min_atoms_in_ref_areas = 0,
String toolinfo=
"",
String timestamp=
"");
109 virtual void start();
113 virtual void pause();
117 virtual void proceed();
121 virtual void abort();
123 virtual void finish();
126 virtual void reset();
130 virtual bool hasFinished()
const;
142 virtual float getProgress()
const;
158 void setVisualizationPose(
const double& score);
160 double getVisualizationPoseScore();
169 void setMaxFps(
int no);
173 static void writeSubcategories_(
Options& category, std::ostream& out);
191 void mapLigandOntoReferenceLigand();
213 #endif // BALL_DOCKING_COMMON_DOCKINGALGORITHM_H
AtomContainer * reference_ligand_
virtual bool wasAborted() const
virtual bool wasPaused() const
double visualization_pose_score_
void setScoringFunction(ScoringFunction *scoring)
String parameter_filename_
Timer visualization_timer_
double min_sec_between_visualizations_
static const String OPTION_FILE_PARAMETER_NAME
AtomContainer * receptor_
bool new_pose_to_be_visualized
DISPLAYMODE display_mode_
ScoringFunction * scoring_function_
AtomContainer visualization_pose_