6 #ifndef BALL_DOCKING_RESULT_H
7 #define BALL_DOCKING_RESULT_H
42 void setReceptorConformationId(
String id);
44 bool hasReceptorConformationId()
const;
45 String getReceptorConformationId()
const;
46 void setLigandConformationId(
String id);
48 String getLigandConformationId()
const;
49 bool hasLigandConformationId()
const;
50 void setScoringMethod(
int method);
51 bool hasScoringMethod()
const;
52 int getScoringMethod()
const;
53 void setEnergy(
double e);
54 double getEnergy()
const;
55 bool hasEnergy()
const;
72 static Result::Method getMethod(
int i);
73 static Result* makeLigandImportResult();
74 static Result* makeReceptorImportResult();
75 static Result* makeDockingResult();
76 static Result* makeRescoringResult();
82 Result(
const Result::Method& _method);
99 void operator = (
const Result& res);
102 void operator += (
const Result& res);
107 Result::Method getMethod();
117 void setMethod(Result::Method _method);
122 const vector < String > * getInputConformations();
142 vector < Result::ResultData > getOutputConformations(
Ligand* lig);
147 bool hasOutputData(
String id);
164 void add(
const String& lig_conf_in,
const String& lig_conf_out,
int scoringmethod,
double energy,
const String& rec_conf);
176 const vector<Result::ResultData>* get(
String inpose_id);
183 void erase(
const String& ID);
185 void sort(
const list<String>& input_order, list<String>& output_order);
187 void setTimestamp(
const String& timestamp);
189 const String& getTimestamp();
191 void setDescription(
const String& text);
193 const String& getDescription();
195 void setToolInfo(
const String& toolinfo);
197 const String& getToolInfo();